<?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">000064135</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-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="-6.4258"
                        y3="0.2904"
                        z3="1.4610"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.4268"
                        y3="0.2881"
                        z3="-1.4587"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.9093"
                        y3="-2.4891"
                        z3="0.0003"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.4381"
                        y3="1.9462"
                        z3="-0.0004"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.1591"
                        y3="-1.3102"
                        z3="-0.0009"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.1405"
                        y3="1.5782"
                        z3="-0.0004"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.6985"
                        y3="-0.2763"
                        z3="0.0013"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.2213"
                        y3="0.8864"
                        z3="-0.0016"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.0930"
                        y3="-0.6256"
                        z3="-0.0004"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.1057"
                        y3="0.2859"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3856"
                        y3="-0.7101"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.1241"
                        y3="0.6328"
                        z3="-0.0011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6938"
                        y3="-1.2801"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7764"
                        y3="-0.3080"
                        z3="-0.0014"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4918"
                        y3="1.1506"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.1003"
                        y3="-2.7328"
                        z3="-0.0014"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.8120"
                        y3="2.9985"
                        z3="-0.0010"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.0833"
                        y3="-0.7367"
                        z3="0.0033"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.2884"
                        y3="-0.2352"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.4985"
                        y3="0.6471"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9786"
                        y3="-2.9488"
                        z3="-0.6142"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.7376"
                        y3="-3.2729"
                        z3="-0.4420"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.2612"
                        y3="-3.0503"
                        z3="1.0315"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.7119"
                        y3="3.6188"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.2242"
                        y3="3.2278"
                        z3="0.8933"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.2262"
                        y3="3.2275"
                        z3="-0.8965"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.1687"
                        y3="-1.8256"
                        z3="0.0100"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.5854"
                        y3="-0.3299"
                        z3="0.8869"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.5838"
                        y3="-0.3407"
                        z3="-0.8860"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3764"
                        y3="-1.6016"
                        z3="0.0296"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.4544"
                        y3="-1.3292"
                        z3="0.0010"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.2196"
                        y3="1.7043"
                        z3="-0.0003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C 10 H 12 Cl 2 N 6 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.05199999999985</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/C10H12Cl2N6O2/c1-16-6-7(14-9(16)15-13-4-5(11)12)17(2)10(20)18(3)8(6)19/h4-5,15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,20,11,12,13,14,15,1,2,10,8,9,5,6,7,3,4/E:(11,12)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,19.1,20.1/rA:32ClClO1O1NNNN2NN2C3C3C3C3C3CCCC3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6s8s11;s3s7s11;s5s8s9;s4s6s7;s5;s6;s7;s10;s1s2s19;s16;s16;s16;s17;s17;s17;s18;s18;s18;s9;s19;s20;/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-16692.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=000064135.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">000064135</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">35 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">3 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 16 16 16 17 17 17 18 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">20 20 13 15 11 14 16 12 15 17 13 15 18 12 14 10 14 30 19 12 13 21 22 23 24 25 26 27 28 29 20 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.7663 1.7664 1.2281 1.2363 1.3654 1.371 1.4461 1.3881 1.4173 1.4578 1.4202 1.4418 1.4593 1.3691 1.3171 1.3625 1.3544 1.0168 1.2924 1.3681 1.427 1.0925 1.0899 1.0925 1.093 1.0945 1.0943 1.0923 1.0947 1.0946 1.4976 1.1065 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 11 14 12 12 15 13 13 15 12 10 10 14 9 5 5 12 6 6 8 3 3 7 5 5 8 4 4 6 5 5 5 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 10 10 20 1 1 1 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">14 16 16 15 17 17 15 18 18 14 14 30 30 19 12 13 13 8 11 11 7 11 11 8 9 9 6 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 20 31 31 2 19 32 19 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">106.957 126.4054 126.6376 119.5135 119.9044 120.5822 126.7318 116.6354 116.6328 104.2521 124.4484 115.7853 119.741 114.2322 105.0523 130.3851 124.5626 126.398 121.9081 111.6939 124.8677 123.65 111.4823 112.0447 119.4663 128.489 122.3853 121.8129 115.8018 109.8103 110.4713 108.1794 107.0566 110.7596 110.5732 111.5555 108.9538 108.9562 108.8212 108.8238 109.7135 112.8747 108.6092 108.5807 109.2479 109.2622 108.1565 120.1253 122.4064 117.4682 111.4763 107.7621 109.2603 107.7626 109.262 111.3178</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">14 14 16 16 11 11 16 16 11 11 11 14 14 14 15 15 17 17 12 12 17 17 12 12 12 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 14 14 12 12 14 30 10 10 30 30 9 9 5 5 13 13 5 5 12 12 10 10 10 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">11 11 11 11 14 14 14 14 16 16 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 12 12 14 14 10 10 14 14 14 14 19 19 12 12 12 12 13 13 13 13 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">12 13 12 13 8 9 8 9 21 22 23 21 22 23 8 11 8 11 4 7 4 7 24 25 26 24 25 26 3 11 3 11 4 6 4 6 27 28 29 27 28 29 6 11 5 9 19 19 5 8 5 8 20 31 6 8 6 8 3 7 3 7 1 2 32 1 2 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">0.0064 179.9503 179.9643 -0.0917 -0.0011 -179.9416 -179.9588 0.1006 -143.402 -25.5454 95.612 36.5478 154.4045 -84.4382 179.9932 0.0213 -0.0391 179.989 179.9322 -0.0563 -0.0353 179.9762 179.9869 59.8263 -59.8477 -0.0458 -120.2064 120.1196 179.927 -0.0263 -0.0711 179.9756 -179.9265 0.062 0.0715 -179.9399 -0.3405 -121.6454 120.9626 179.6612 58.3563 -59.0357 -179.9652 0.0091 -0.0048 179.9291 -179.9997 -1.841 179.9658 0.0362 1.8753 -178.0543 -179.9671 -0.0281 179.9659 -0.0098 0.0177 -179.9579 0.0965 -179.9495 -179.9692 -0.0152 -119.8016 119.7804 -0.0118 60.2564 -60.1615 -179.9537</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">167</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11628 NPrTT= 58424 LenC2= 9379 LenP2D= 29632.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 240 RedAO= T EigKep= 1.11D-03 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 167</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="90">0.00168 0.00512 0.00798 0.00915 0.00928 0.01169 0.01276 0.01394 0.01456 0.01610 0.01787 0.01808 0.02052 0.02093 0.02111 0.02168 0.02269 0.02350 0.03128 0.04219 0.04448 0.07486 0.07531 0.07581 0.07666 0.07793 0.07799 0.08065 0.09185 0.13255 0.15937 0.15971 0.15999 0.16000 0.16001 0.16003 0.16019 0.16042 0.16097 0.16429 0.18007 0.20111 0.21942 0.22439 0.23267 0.24295 0.24911 0.24994 0.25000 0.25000 0.25000 0.25011 0.25075 0.25140 0.25296 0.25613 0.26222 0.28933 0.31314 0.32955 0.33816 0.34281 0.34300 0.34315 0.34382 0.34444 0.34487 0.34608 0.34669 0.34851 0.34925 0.37132 0.37268 0.37521 0.39557 0.40201 0.41424 0.43004 0.43596 0.45123 0.46766 0.47700 0.50772 0.51499 0.53672 0.58439 0.60863 0.75242 0.89127 0.93742</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.60846086D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00169941 0.00000184 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000148 0.00000027 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="157">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="157">3.56175 3.56023 2.40958 2.38778 2.66860 2.63125 2.78168 2.61568 2.67905 2.79018 2.72137 2.69264 2.79921 2.62201 2.56630 2.58670 2.63145 1.94638 2.48352 2.65106 2.71094 2.08937 2.08243 2.08974 2.07768 2.08372 2.08373 2.07814 2.08280 2.08289 2.80036 2.08696 2.07002 1.84228 2.19858 2.24232 2.08899 2.10312 2.09107 2.21632 2.05461 2.01225 1.80255 2.09766 2.11764 2.06785 2.06303 1.83572 2.28742 2.16004 2.19759 2.12452 1.96107 2.13017 2.21129 1.94173 1.98315 2.09706 2.20297 2.13149 2.11693 2.03476 1.93755 1.87554 1.93822 1.89730 1.91847 1.89534 1.87720 1.92000 1.92001 1.92576 1.92567 1.89537 1.87247 1.92072 1.92104 1.93061 1.93017 1.88914 2.04144 2.18786 2.05388 1.89595 1.92228 1.87032 1.92345 1.87125 1.97787 -0.00071 3.13966 3.13791 -0.00492 0.00008 -3.14006 -3.13844 0.00461 -2.07062 0.00197 2.07258 1.06730 3.13990 -1.07268 3.13962 -0.00038 -0.00146 -3.14147 -3.14148 -0.00016 -0.00040 3.14093 3.14101 1.04298 -1.04425 -0.00008 -2.09811 2.09785 -3.14144 0.00012 0.00001 3.14157 -3.14157 0.00028 0.00016 -3.14117 -0.00329 -2.10474 2.09781 3.13818 1.03673 -1.04390 -3.14120 -0.00107 0.00059 3.14063 -3.13247 0.00000 -3.12490 0.01834 0.02556 -3.11438 3.14022 0.00071 3.14134 0.00114 0.00086 -3.13934 0.00071 -3.14085 3.14088 -0.00069 -2.09022 2.10142 0.00459 1.04946 -1.04208 -3.13892</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="157">0.00004 0.00006 -0.00014 -0.00009 -0.00005 -0.00002 0.00005 -0.00001 0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 -0.00010 -0.00006 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="157">0.00032 0.00040 0.00003 0.00003 0.00006 -0.00022 0.00003 -0.00003 0.00007 0.00006 -0.00001 -0.00013 0.00005 0.00000 0.00002 -0.00008 0.00001 -0.00002 0.00008 -0.00002 -0.00010 -0.00008 -0.00006 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00019 -0.00006 -0.00005 0.00002 -0.00016 0.00013 -0.00002 0.00002 0.00000 -0.00005 -0.00005 0.00010 0.00000 0.00008 -0.00006 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00005 -0.00002 -0.00003 -0.00004 -0.00002 0.00007 0.00003 0.00006 -0.00009 -0.00005 0.00002 0.00003 -0.00004 0.00015 -0.00007 0.00006 -0.00002 -0.00008 0.00005 -0.00008 -0.00009 0.00004 0.00003 0.00005 0.00007 -0.00007 -0.00009 0.00002 0.00003 0.00003 -0.00002 -0.00008 0.00009 -0.00017 0.00004 -0.00004 -0.00002 -0.00009 0.00027 0.00042 -0.00039 -0.00065 -0.00146 -0.00035 -0.00031 0.00076 0.00080 -0.00068 -0.00054 -0.00057 -0.00200 -0.00185 -0.00189 -0.00025 -0.00030 -0.00019 -0.00025 -0.00007 0.00012 -0.00013 0.00007 0.00000 -0.00003 0.00002 0.00006 0.00003 0.00008 0.00007 0.00010 0.00007 0.00009 0.00017 -0.00003 0.00017 -0.00003 0.00023 0.00021 0.00026 0.00023 0.00021 0.00026 0.00013 0.00018 0.00011 0.00007 -0.00043 0.00006 -0.00115 -0.00110 -0.00163 -0.00158 -0.00011 -0.00006 -0.00034 -0.00039 0.00040 0.00035 0.00070 0.00067 -0.00025 -0.00027 -0.00010 0.00011 0.00005 -0.00014 0.00006 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="157">0.00004 0.00013 -0.00011 -0.00008 -0.00008 0.00001 0.00006 -0.00002 0.00007 -0.00006 0.00003 0.00001 -0.00004 -0.00007 -0.00001 -0.00009 -0.00008 0.00005 0.00002 0.00007 0.00006 0.00009 0.00002 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00012 0.00006 0.00001 -0.00002 0.00010 -0.00008 0.00000 0.00001 -0.00001 0.00007 0.00002 -0.00009 -0.00002 0.00005 -0.00004 -0.00001 -0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00007 -0.00001 -0.00006 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00005 -0.00002 -0.00007 -0.00015 0.00001 0.00017 -0.00001 0.00005 0.00006 -0.00006 -0.00005 0.00001 0.00000 0.00007 0.00003 -0.00007 0.00000 -0.00003 0.00014 -0.00013 0.00000 -0.00005 0.00003 -0.00005 -0.00001 -0.00007 0.00014 -0.00042 -0.00033 -0.00045 -0.00037 0.00048 0.00020 0.00052 0.00024 0.00079 0.00062 0.00078 0.00074 0.00058 0.00073 -0.00009 0.00014 -0.00011 0.00012 -0.00001 -0.00013 0.00001 -0.00011 0.00004 0.00010 0.00001 0.00002 0.00008 0.00000 0.00009 0.00008 0.00006 0.00006 -0.00010 0.00002 -0.00008 0.00004 0.00040 0.00044 0.00041 0.00038 0.00042 0.00039 0.00024 0.00003 -0.00032 -0.00002 -0.00070 0.00004 -0.00130 -0.00162 -0.00203 -0.00234 0.00061 0.00006 0.00005 0.00025 -0.00003 0.00018 -0.00018 -0.00017 -0.00008 -0.00008 -0.00019 -0.00014 -0.00014 0.00032 0.00037 0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="157">0.00036 0.00053 -0.00008 -0.00005 -0.00002 -0.00021 0.00009 -0.00004 0.00014 0.00001 0.00002 -0.00012 0.00001 -0.00007 0.00001 -0.00016 -0.00007 0.00003 0.00010 0.00005 -0.00004 0.00001 -0.00004 -0.00007 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00031 0.00000 -0.00004 0.00001 -0.00006 0.00005 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00014 -0.00010 -0.00003 -0.00008 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00004 0.00000 0.00006 0.00005 -0.00011 -0.00006 0.00006 0.00000 0.00001 0.00013 -0.00014 -0.00009 -0.00001 0.00010 0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00005 0.00007 0.00000 -0.00006 -0.00005 0.00003 0.00000 0.00012 -0.00021 0.00009 -0.00022 0.00007 -0.00010 -0.00003 -0.00016 0.00041 0.00001 -0.00072 -0.00110 -0.00183 0.00013 -0.00011 0.00127 0.00104 0.00011 0.00009 0.00021 -0.00126 -0.00128 -0.00116 -0.00034 -0.00016 -0.00030 -0.00013 -0.00008 -0.00001 -0.00012 -0.00005 0.00004 0.00007 0.00004 0.00008 0.00011 0.00007 0.00016 0.00017 0.00014 0.00015 0.00006 -0.00001 0.00009 0.00002 0.00063 0.00064 0.00068 0.00061 0.00062 0.00066 0.00037 0.00021 -0.00021 0.00004 -0.00113 0.00010 -0.00245 -0.00272 -0.00365 -0.00392 0.00051 0.00000 -0.00030 -0.00014 0.00037 0.00052 0.00052 0.00050 -0.00033 -0.00035 -0.00028 -0.00003 -0.00008 0.00018 0.00043 0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="157">3.56211 3.56076 2.40950 2.38774 2.66858 2.63105 2.78177 2.61563 2.67919 2.79019 2.72139 2.69252 2.79922 2.62195 2.56631 2.58654 2.63138 1.94641 2.48362 2.65110 2.71090 2.08938 2.08239 2.08967 2.07767 2.08371 2.08372 2.07812 2.08280 2.08288 2.80005 2.08696 2.06998 1.84229 2.19852 2.24238 2.08898 2.10315 2.09106 2.21634 2.05458 2.01226 1.80254 2.09779 2.11754 2.06782 2.06295 1.83571 2.28742 2.16005 2.19763 2.12451 1.96104 2.13020 2.21125 1.94173 1.98321 2.09711 2.20287 2.13144 2.11699 2.03476 1.93757 1.87568 1.93808 1.89721 1.91846 1.89544 1.87724 1.91997 1.91998 1.92573 1.92565 1.89543 1.87254 1.92072 1.92098 1.93056 1.93020 1.88914 2.04156 2.18765 2.05397 1.89573 1.92235 1.87022 1.92342 1.87109 1.97828 -0.00070 3.13893 3.13681 -0.00675 0.00020 -3.14017 -3.13716 0.00565 -2.07052 0.00206 2.07279 1.06604 3.13862 -1.07384 3.13928 -0.00054 -0.00176 3.14159 -3.14157 -0.00017 -0.00051 3.14089 3.14105 1.04305 -1.04422 0.00000 -2.09800 2.09792 -3.14128 0.00030 0.00015 -3.14146 -3.14151 0.00028 0.00025 -3.14116 -0.00266 -2.10410 2.09849 3.13879 1.03735 -1.04325 -3.14083 -0.00086 0.00038 3.14067 -3.13360 0.00010 -3.12735 0.01562 0.02191 -3.11830 3.14073 0.00071 3.14104 0.00100 0.00123 -3.13882 0.00123 -3.14035 3.14054 -0.00104 -2.09050 2.10139 0.00450 1.04964 -1.04166 -3.13854</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">0.000143 0.000024 0.009026 0.001699</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.221891e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 16 16 16 17 17 17 18 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">20 20 13 15 11 14 16 12 15 17 13 15 18 12 14 10 14 30 19 12 13 21 22 23 24 25 26 27 28 29 20 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8848 1.884 1.2751 1.2636 1.4122 1.3924 1.472 1.3842 1.4177 1.4765 1.4401 1.4249 1.4813 1.3875 1.358 1.3688 1.3925 1.03 1.3142 1.4029 1.4346 1.1056 1.102 1.1058 1.0995 1.1027 1.1027 1.0997 1.1022 1.1022 1.4819 1.1044 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 11 14 12 12 15 13 13 15 12 10 10 14 9 5 5 12 6 6 8 3 3 7 5 5 8 4 4 6 5 5 5 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 10 10 20 1 1 1 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">14 16 16 15 17 17 15 18 18 14 14 30 30 19 12 13 13 8 11 11 7 11 11 8 9 9 6 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 20 31 31 2 19 32 19 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">105.5549 125.9693 128.4755 119.6905 120.5 119.8096 126.9859 117.7207 115.2933 103.2787 120.187 121.3319 118.4791 118.2028 105.179 131.0595 123.7615 125.9126 121.7263 112.3611 122.0497 126.6975 111.2528 113.6262 120.1526 126.2211 122.1257 121.2913 116.583 111.0135 107.4607 111.052 108.7071 109.9204 108.5952 107.5558 110.0077 110.0085 110.3379 110.3325 108.5968 107.2846 110.0493 110.0674 110.6156 110.5905 108.2397 116.9657 125.3554 117.6788 108.6296 110.1387 107.1614 110.2058 107.2148 113.3234</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">14 14 16 16 11 11 16 16 11 11 11 14 14 14 15 15 17 17 12 12 17 17 12 12 12 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 14 14 12 12 14 30 10 10 30 30 9 9 5 5 13 13 5 5 12 12 10 10 10 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">11 11 11 11 14 14 14 14 16 16 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 12 12 14 14 10 10 14 14 14 14 19 19 12 12 12 12 13 13 13 13 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">12 13 12 13 8 9 8 9 21 22 23 21 22 23 8 11 8 11 4 7 4 7 24 25 26 24 25 26 3 11 3 11 4 6 4 6 27 28 29 27 28 29 6 11 5 9 19 19 5 8 5 8 20 31 6 8 6 8 3 7 3 7 1 2 32 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.0405 179.8891 179.7888 -0.2817 0.0043 -179.9125 -179.8191 0.2641 -118.638 0.113 118.7501 61.1519 179.9028 -61.4601 179.8872 -0.0218 -0.0837 180.0073 -179.9938 -0.009 -0.0227 179.9621 179.9665 59.7582 -59.8313 -0.0044 -120.2127 120.1978 -179.9914 0.007 0.0006 -180.001 -179.9988 0.0163 0.0091 -179.9759 -0.1885 -120.5927 120.1958 179.8044 59.4002 -59.8113 -179.9775 -0.0612 0.0339 179.9447 -179.4771 0.0 -179.0436 1.0509 1.4645 -178.441 179.9215 0.0405 179.9855 0.0651 0.0493 -179.871 0.0407 -179.9576 179.9589 -0.0394 -119.7606 120.4025 0.2629 60.1298 -59.7071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-6.4258"
                                 y3="0.2904"
                                 z3="1.4610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.4268"
                                 y3="0.2881"
                                 z3="-1.4587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.9093"
                                 y3="-2.4891"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.4381"
                                 y3="1.9462"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.1591"
                                 y3="-1.3102"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.1405"
                                 y3="1.5782"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.6985"
                                 y3="-0.2763"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.2213"
                                 y3="0.8864"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.0930"
                                 y3="-0.6256"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.1057"
                                 y3="0.2859"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3856"
                                 y3="-0.7101"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.1241"
                                 y3="0.6328"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6938"
                                 y3="-1.2801"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.7764"
                                 y3="-0.3080"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4918"
                                 y3="1.1506"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.1003"
                                 y3="-2.7328"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.8120"
                                 y3="2.9985"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.0833"
                                 y3="-0.7367"
                                 z3="0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.2884"
                                 y3="-0.2352"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.4985"
                                 y3="0.6471"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.9786"
                                 y3="-2.9488"
                                 z3="-0.6142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.7376"
                                 y3="-3.2729"
                                 z3="-0.4420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.2612"
                                 y3="-3.0503"
                                 z3="1.0315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.7119"
                                 y3="3.6188"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.2242"
                                 y3="3.2278"
                                 z3="0.8933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.2262"
                                 y3="3.2275"
                                 z3="-0.8965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.1687"
                                 y3="-1.8256"
                                 z3="0.0100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.5854"
                                 y3="-0.3299"
                                 z3="0.8869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.5838"
                                 y3="-0.3407"
                                 z3="-0.8860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.3764"
                                 y3="-1.6016"
                                 z3="0.0296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.4544"
                                 y3="-1.3292"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.2196"
                                 y3="1.7043"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 Cl 2 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.05199999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12Cl2N6O2/c1-16-6-7(14-9(16)15-13-4-5(11)12)17(2)10(20)18(3)8(6)19/h4-5,15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,20,11,12,13,14,15,1,2,10,8,9,5,6,7,3,4/E:(11,12)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,19.1,20.1/rA:32ClClO1O1NNNN2NN2C3C3C3C3C3CCCC3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6s8s11;s3s7s11;s5s8s9;s4s6s7;s5;s6;s7;s10;s1s2s19;s16;s16;s16;s17;s17;s17;s18;s18;s18;s9;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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  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">20  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">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="240">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="240">0.74384 1.22402 0.97411 1.01181 1.08871 0.90986 1.79751 1.80240 1.78838 0.22756 0.22720 0.22826 0.85901 0.92096 0.74340 0.82719 0.93195 0.60106 0.74384 1.22402 0.97411 1.01180 1.08874 0.90982 1.79750 1.80239 1.78840 0.22756 0.22720 0.22826 0.85879 0.92083 0.74370 0.82687 0.93166 0.60158 1.13242 0.85927 0.96581 0.84984 1.30547 1.05430 1.05553 0.43837 0.21554 0.38845 1.13246 0.85923 0.97081 0.84618 1.14895 1.18782 1.06593 0.29628 0.34061 0.39306 1.15906 0.83106 0.82544 0.67824 0.98149 0.99025 1.16713 0.10279 0.05676 0.41185 1.15911 0.83109 0.82131 0.69869 0.96023 0.97723 1.17399 0.03304 0.08026 0.41770 1.15922 0.83101 0.82581 0.71097 0.97648 0.95182 1.15195 0.10639 0.05433 0.44409 1.15960 0.83043 0.87568 0.72177 0.94210 1.09368 0.94198 -0.05028 0.20256 0.30060 1.15901 0.83121 0.82684 0.69600 0.95796 0.96222 1.23009 0.10932 0.13748 0.45935 1.15988 0.83016 0.90800 0.74244 0.90677 1.11978 0.85135 -0.07686 0.20166 0.24568 1.17402 0.81399 0.74731 0.29909 0.86887 0.90191 0.93522 -0.06647 -0.03213 0.23616 1.17418 0.81402 0.76443 0.27820 0.86325 0.90960 0.86144 -0.05566 0.07414 0.20628 1.17438 0.81395 0.78720 0.16299 0.89979 0.86859 0.78482 0.12394 0.06232 0.15837 1.17415 0.81428 0.77601 0.12939 0.85821 0.87912 0.88763 -0.00997 0.17983 0.16644 1.17441 0.81439 0.78481 0.15235 0.85985 0.84792 0.80723 0.08290 0.11627 0.16064 1.17416 0.81436 0.73537 0.71490 0.98264 0.77480 0.97246 0.19827 0.08243 0.20887 1.17419 0.81435 0.73621 0.70152 0.98207 0.76181 0.97213 0.18156 0.09087 0.21461 1.17418 0.81435 0.73510 0.69611 0.77060 0.97676 0.96968 0.07689 0.19017 0.21907 1.17432 0.81431 0.76891 0.40514 0.86817 0.91683 0.82741 -0.06612 0.15757 0.24716 1.17436 0.81394 0.72231 0.91912 0.84867 1.00236 0.75990 0.14847 0.29285 0.06693 0.51833 0.27528 0.50425 0.18719 0.51420 0.23147 0.50666 0.22297 0.51267 0.23826 0.51273 0.23808 0.50668 0.22226 0.51210 0.23736 0.51219 0.23742 0.49971 0.20473 0.51028 0.25753 0.50486 0.13374</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4101 -2.9463 0.0122</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8064</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-152.3960 -127.2699 -130.6248</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.6458 -0.1278 0.1542</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.6324 9.4937 6.1387 4.6458 -0.1278 0.1542</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">330.5616 9.0568 0.7230 29.7730 -50.0285 -0.3637 100.9622 -4.2726 -0.9890 0.4828</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13198.5079 -1543.4767 -451.5310 -205.2950 1.6080 149.2949 4.1459 0.1454 -2.5562 -2412.4285 -2132.5184 -339.5161 1.6142 -1.5142 35.9558</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="-6.450824"
                                 y3="0.782006"
                                 z3="1.55655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.491035"
                                 y3="0.714831"
                                 z3="-1.503591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.117164"
                                 y3="-2.523386"
                                 z3="-0.016048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.35455"
                                 y3="2.03244"
                                 z3="-0.008774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.171801"
                                 y3="-1.481011"
                                 z3="-0.001733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.058416"
                                 y3="1.543212"
                                 z3="-0.001014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.711131"
                                 y3="-0.222139"
                                 z3="-0.012325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.287462"
                                 y3="0.774567"
                                 z3="0.008502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.15007"
                                 y3="-0.82194"
                                 z3="0.013787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.105488"
                                 y3="0.158221"
                                 z3="0.002211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.410784"
                                 y3="-0.803434"
                                 z3="-0.005341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.083442"
                                 y3="0.560708"
                                 z3="0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.756519"
                                 y3="-1.300364"
                                 z3="-0.011589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.799397"
                                 y3="-0.483273"
                                 z3="0.006579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.427216"
                                 y3="1.174163"
                                 z3="-0.007532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.015174"
                                 y3="-2.941065"
                                 z3="-0.009611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.683249"
                                 y3="2.971242"
                                 z3="0.005078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.149645"
                                 y3="-0.575455"
                                 z3="-0.01852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.368347"
                                 y3="-0.20517"
                                 z3="0.020159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.379518"
                                 y3="0.878065"
                                 z3="0.008799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.561895"
                                 y3="-3.265889"
                                 z3="-0.914069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.985501"
                                 y3="-3.402529"
                                 z3="-0.016709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.552295"
                                 y3="-3.277656"
                                 z3="0.896533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.612824"
                                 y3="3.558355"
                                 z3="0.003452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.086601"
                                 y3="3.200736"
                                 z3="0.903521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.079862"
                                 y3="3.206623"
                                 z3="-0.887327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.216502"
                                 y3="-1.673124"
                                 z3="-0.018133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.645557"
                                 y3="-0.156145"
                                 z3="0.872005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.637841"
                                 y3="-0.157681"
                                 z3="-0.914075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.406215"
                                 y3="-1.819315"
                                 z3="0.03594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.733167"
                                 y3="-1.247252"
                                 z3="0.044762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.940219"
                                 y3="1.881155"
                                 z3="-0.018477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 Cl 2 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.05199999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12Cl2N6O2/c1-16-6-7(14-9(16)15-13-4-5(11)12)17(2)10(20)18(3)8(6)19/h4-5,15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,20,11,12,13,14,15,1,2,10,8,9,5,6,7,3,4/E:(11,12)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,19.1,20.1/rA:32ClClO1O1NNNN2NN2C3C3C3C3C3CCCC3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6s8s11;s3s7s11;s5s8s9;s4s6s7;s5;s6;s7;s10;s1s2s19;s16;s16;s16;s17;s17;s17;s18;s18;s18;s9;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.061142 0.000000 10.244270 10.247747 0.000000 10.989537 11.027115 4.720882 0.000000 7.169982 7.174307 3.124407 5.462579 0.000000 8.684043 8.719923 4.202190 2.347687 3.564441 0.000000 10.331263 10.353066 2.376668 2.344594 3.756558 2.418276 0.000000 6.354804 6.385476 4.740103 4.809451 2.301881 2.468614 4.120996 0.000000 4.842442 4.848513 5.535301 7.103384 2.413648 4.827579 5.891869 2.453195 0.000000 3.741169 3.746889 6.775895 7.691878 3.664386 5.346412 6.827239 2.884648 1.368822 0.000000 8.170556 8.184657 2.422826 4.087536 1.412162 2.434378 2.372668 2.318258 3.560953 4.617526 0.000000 7.696518 7.723848 3.694310 3.586951 2.236003 1.384157 2.741852 1.387510 3.516746 4.208223 1.402878 0.000000 9.569247 9.581458 1.275095 3.696119 2.591042 2.928035 1.440089 3.683960 4.929923 6.040761 1.434567 2.502582 0.000000 5.995162 6.009227 4.416110 5.735173 1.392399 3.503398 4.518121 1.358029 1.392503 2.393656 2.233281 2.152910 3.648631 0.000000 10.008787 10.040960 3.710536 1.263561 4.200918 1.417693 1.424882 3.736144 5.923766 6.611238 2.824340 2.422739 2.563813 4.539995 0.000000 7.598138 7.585139 3.160070 6.620441 1.471999 4.940506 4.612800 3.725640 3.008159 4.376729 2.569599 3.670078 3.220898 2.579925 5.365181 0.000000 8.565218 8.613152 5.678688 2.831500 4.701817 1.476502 3.782894 2.951118 5.392832 5.553837 3.784512 2.484043 4.404408 4.254082 2.504211 6.151442 0.000000 11.785347 11.805748 2.815212 2.726423 5.059569 3.747633 1.481280 5.602269 7.303946 8.287698 3.745829 4.221992 2.500519 5.949809 2.455207 5.680805 4.959387 0.000000 2.769787 2.770203 7.836346 9.005368 4.716057 6.660373 8.079561 4.196860 2.302433 1.314225 5.810070 5.505358 7.208618 3.579794 7.916699 5.141607 6.834591 9.525270 0.000000 1.884796 1.883995 9.152273 9.802294 6.031790 7.467623 9.157008 5.093108 3.649573 2.385253 6.995416 6.470753 8.422652 4.778154 8.811726 6.585005 7.366416 10.629052 1.481889 0.000000 7.561011 7.165778 3.859174 7.284454 2.134586 5.552220 5.323186 4.153520 3.058774 4.362793 3.283432 4.264487 3.961013 2.940570 6.037291 1.105648 6.692332 6.376686 4.972913 6.421334 0.000000 8.676658 8.663836 2.305836 6.394485 2.086759 5.060805 4.188551 4.366829 4.061055 5.423605 2.633683 3.964483 2.748750 3.421762 5.187308 1.101975 6.411886 5.033135 6.236036 7.670567 1.793979 0.000000 7.190905 7.547793 3.855731 7.286551 2.135212 5.555374 5.323440 4.156831 3.059847 4.373083 3.284635 4.267564 3.960128 2.943069 6.039250 1.105843 6.696348 6.375840 4.976992 6.431187 1.810665 1.792880 0.000000 9.605724 9.655933 6.102649 2.315638 5.599449 2.090021 3.936834 4.020095 6.470877 6.652820 4.524399 3.365250 4.860867 5.289425 2.519470 7.010636 1.099460 4.850189 7.931024 8.429799 7.582281 7.148601 7.585949 0.000000 7.942888 8.330335 6.142831 3.588410 4.855419 2.123675 4.409422 2.928379 5.239235 5.257649 4.118799 2.790298 4.887326 4.234786 3.227305 6.306302 1.102658 5.622998 6.491300 6.928638 6.916532 6.667845 6.682484 1.807587 0.000000 8.280249 7.994203 6.143511 3.588056 4.856208 2.123688 4.409718 2.930355 5.241544 5.253683 4.119219 2.790800 4.887845 4.236273 3.227228 6.305835 1.102664 5.623350 6.492059 6.924508 6.677536 6.666915 6.920402 1.807533 1.790870 0.000000 12.026378 12.040570 2.264987 3.804504 5.048384 4.507618 2.090821 6.023747 7.415653 8.521136 3.903846 4.698141 2.488073 6.132487 3.362841 5.383138 5.835628 1.099704 9.696684 10.898850 6.060484 4.570800 6.057240 5.843628 6.454459 6.455945 0.000000 12.152002 12.397536 3.575645 2.689307 5.699183 4.064180 2.128003 6.067337 7.870934 8.799782 4.372873 4.699662 3.230559 6.511022 2.732095 6.370000 5.121718 1.102172 10.050189 11.107070 7.168892 5.748472 6.939582 4.873333 5.661601 5.937089 1.810431 0.000000 12.374280 12.174500 3.571670 2.695002 5.697470 4.066817 2.128267 6.068728 7.871069 8.796885 4.371591 4.700480 3.228347 6.510887 2.735414 6.365679 5.125798 1.102220 10.049818 11.104354 6.935249 5.742697 7.164519 4.878679 5.941078 5.665195 1.810195 1.786097 0.000000 5.043609 5.047555 5.568315 7.781128 2.600391 5.589355 6.322596 3.349341 1.029980 2.097802 3.950088 4.224156 5.188968 2.089912 6.556807 2.641491 6.298739 7.657752 2.540802 4.014615 2.529152 3.743404 2.510855 7.356027 6.176842 6.185887 7.624310 8.264149 8.268639 0.000000 3.058387 3.055694 7.953611 9.661565 4.910756 7.342642 8.506485 4.883990 2.618061 2.150931 6.160164 6.091277 7.490087 4.007452 8.512218 5.013125 7.679041 9.905821 1.104370 2.221719 4.732206 6.111642 4.725225 8.778334 7.375077 7.382215 9.958978 10.468656 10.472075 2.396256 0.000000 2.443515 2.443543 9.182670 9.296005 6.118594 7.006812 8.903356 4.782616 3.884932 2.516976 6.895102 6.166719 8.328379 4.768391 8.397258 6.892747 6.712614 10.384618 2.163627 1.095407 6.816441 7.939237 6.834065 7.737050 6.238104 6.225202 10.760664 10.816756 10.809917 4.485267 3.135889 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6377982 0.0976370 0.0897441</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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11628 NPrTT= 58424 LenC2= 9328 LenP2D= 29390.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 240 RedAO= T EigKep= 1.22D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="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= 218 219 219 221 221 MxSgAt= 32 MxSgA2= 32.</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">-1785.69801570518</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.75474560582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.943270099360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1785.43545252254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.680706916727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1785.98536812012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.549915597581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.00810453200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022736411877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05383677161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045732239612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05630948041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002472708796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05735243020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001042949786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05751483669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162406495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05759386362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079026927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05760257479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008711168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05772389710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121322310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05772092208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002975020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05772473909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003817013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05772473130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05772475827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05772476258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05772476298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05772476308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.05772476307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1786.05772476</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.781171727351e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.722729370965e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.398082905213e+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=425390594.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194294 IEndB=      194294 NGot=   939524096 MDV=   521132143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132143 LenY=   521074102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.48188745e-01 -1.15914627e+00 4.78474758e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">17 17 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027116387 -0.005429312 0.039537854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027060465 -0.005490683 -0.039435845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022711298 -0.062452910 -0.000419759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027437132 0.019784437 -0.000006836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014967999 -0.026818385 -0.006132252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007238896 -0.008809364 -0.000012551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005497530 0.002555969 0.000311326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001187675 0.044100882 0.000091430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022596281 -0.005327290 0.001003719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014026837 0.016187915 -0.000880022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025736197 -0.002867716 0.000305044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010906522 0.029373437 0.000049189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022037605 0.047367426 -0.000173063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002161359 -0.009582937 0.000451575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024942656 -0.023901263 0.000046289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003146927 -0.004791490 0.001154102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003002087 0.005446335 0.000076051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013026368 0.010260334 -0.000042700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016690270 -0.000138993 0.000112689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047412389 0.005300036 0.000030862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007549785 -0.003579605 -0.003377119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006918773 -0.001909531 0.002006941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001326856 -0.010365920 0.005281572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006816848 -0.002959194 0.000002145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005200346 0.003176732 0.002906800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005248211 0.003205986 -0.003004458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008378731 -0.004252251 -0.000005901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005689125 0.001600770 0.003586650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005825085 0.001505833 -0.003676973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004226092 -0.012386519 0.000198480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005173926 -0.000492045 0.000030633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000990814 0.001689316 -0.000015873</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062452910</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015706830</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08763341464</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08766138347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027968832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08766075643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000627037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08766173682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000980388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08766183502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08766185639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08766185875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08766185895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08766185896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08766185899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1786.08766186</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.779744058111e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.662120074673e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.368746927572e+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=425390594.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194294 IEndB=      194294 NGot=   939524096 MDV=   521132143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132143 LenY=   521074102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-100.714863 -100.714652 -18.751579 -18.747891 -14.110343 -14.095396 -14.086675 -14.072315 -14.063475 -14.019394 -10.044818 -10.036234 -10.033004 -10.025913 -9.994734 -9.978173 -9.966358 -9.962373 -9.934674 -9.925971 -9.193464 -9.193246 -7.019578 -7.019362 -7.005575 -7.005359 -7.005202 -7.004989 -1.005902 -0.987961 -0.968178 -0.955960 -0.902512 -0.863822 -0.848381 -0.843347 -0.806884 -0.752737 -0.733289 -0.692533 -0.678682 -0.660498 -0.656556 -0.607672 -0.603583 -0.580637 -0.563996 -0.543271 -0.529115 -0.500403 -0.485126 -0.471235 -0.464160 -0.443298 -0.432957 -0.428321 -0.426196 -0.411099 -0.409900 -0.408274 -0.402874 -0.394893 -0.382014 -0.379346 -0.373183 -0.356568 -0.350058 -0.347633 -0.347154 -0.302587 -0.294846 -0.287466 -0.277480 -0.275909 -0.275022 -0.268158 -0.255101 -0.242397 -0.238500 -0.235219 -0.219653 -0.195629 -0.105490 -0.073525 -0.067611 -0.032383 -0.010045 -0.002509 0.002241 0.045257 0.059364 0.065475 0.070768 0.084586 0.087117 0.088464 0.101118 0.106201 0.108659 0.117434 0.129406 0.143485 0.143963 0.148751 0.166893 0.172514 0.173744 0.175082 0.184289 0.187113 0.200423 0.201717 0.202716 0.207069 0.230202 0.236107 0.236409 0.250929 0.256700 0.263364 0.265202 0.271137 0.277251 0.280102 0.287682 0.295665 0.307995 0.310928 0.314830 0.316546 0.323678 0.336792 0.341891 0.353763 0.362212 0.374366 0.384539 0.387147 0.403206 0.406615 0.417990 0.421883 0.429096 0.438716 0.453742 0.467494 0.475685 0.481518 0.499806 0.505240 0.517047 0.523485 0.538823 0.554900 0.579263 0.585392 0.592796 0.615994 0.630114 0.631327 0.633395 0.656017 0.685065 0.685536 0.696652 0.697723 0.712093 0.736766 0.740021 0.757760 0.779474 0.783081 0.792186 0.798373 0.812896 0.831638 0.850708 0.853154 0.873981 0.875740 0.886335 0.901347 0.917648 0.935259 0.940835 0.956563 0.977110 1.003827 1.012166 1.037339 1.045986 1.063434 1.067705 1.083162 1.085466 1.106289 1.126065 1.148499 1.159303 1.171136 1.186925 1.230493 1.263977 1.268032 1.332414 1.410571 1.428161 1.436601 1.461185 1.516564 1.673652 1.707633 5.860721 5.873446 5.882564 5.885839 5.895156 5.907202 8.572149 8.661197 22.305283 22.372109 22.389310 22.450259 22.516826 22.546054 22.551402 22.558932 22.592119 22.694859 31.383039 31.459285 31.473312 31.482069 31.494474 31.551438 41.547066 41.557520 217.441737 217.532557</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">137.017054 137.017055 29.117727 29.117513 22.045333 22.045382 22.047168 22.044876 22.045736 22.046456 15.958992 15.955918 15.959166 15.956701 15.952731 15.954940 15.956961 15.951499 15.957059 15.956990 21.398337 21.398348 20.479233 20.479251 20.497607 20.497610 20.498063 20.498061 1.915514 2.177110 2.057347 2.481229 2.183420 2.209538 2.041743 2.009076 2.324601 3.178189 1.821866 1.767681 1.709841 2.035596 1.697158 1.599010 1.993953 1.735833 1.873251 1.483906 1.386862 1.732363 1.781857 1.116073 1.686351 1.174612 1.532268 1.539292 1.493709 1.786552 1.240004 1.791506 1.546876 1.298413 1.894429 1.360490 2.033805 1.411708 1.302516 1.517043 1.707863 1.619212 2.281452 2.138772 2.149268 2.092848 2.093093 2.332829 2.029483 2.331624 2.040653 1.914943 2.451087 1.914547 2.162834 2.827841 2.119871 2.233486 2.222463 2.105841 1.421270 1.994967 1.614012 1.843160 2.256007 1.363648 1.453943 1.728664 1.851438 1.776936 1.386560 1.873403 1.693115 1.100993 2.070116 1.799180 0.862174 1.958785 1.412611 0.992345 1.819810 1.303275 1.667575 2.078954 1.422980 1.431789 1.632139 1.322949 1.740116 1.903416 1.854901 1.681405 1.459664 1.989003 1.955866 1.476448 1.362571 1.802637 1.773022 1.334373 2.370696 1.664066 1.869982 2.319950 2.343642 1.755059 2.419328 1.351311 2.342088 2.478701 1.404351 2.161593 2.032892 1.948656 2.727184 2.834866 1.636546 3.251113 3.273492 2.249720 2.419042 2.158034 2.632656 3.283293 2.110339 2.425287 3.169254 2.552719 2.906553 2.281617 2.443939 2.649005 2.501368 2.363961 2.833898 2.395906 3.108415 2.506774 3.125788 3.191770 2.289941 2.641328 2.659043 2.728494 2.797096 2.820437 2.516742 2.830770 2.877642 2.835236 2.961853 2.995382 2.919864 2.789242 2.738436 3.769270 2.797428 3.062421 2.821990 2.594140 2.656557 2.560405 2.758197 2.544847 2.761216 2.541305 2.814122 2.707809 2.817420 2.801407 2.827515 2.787695 2.736934 3.045617 2.906467 2.874888 3.810451 3.838102 4.012954 4.050365 4.088512 4.372849 5.192145 5.212033 16.523836 16.517446 16.548626 16.525890 16.519953 16.580440 34.741534 34.755341 57.402155 57.409996 57.403777 57.397907 57.392244 57.383651 57.392834 57.395232 57.401198 57.396697 80.094819 80.063544 80.056675 80.070602 80.072035 80.068911 105.844603 105.842947 561.639659 561.738536</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.779744058111D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3445.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T22:01:29.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl Cl O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.092773 0.092935 -0.264998 -0.241341 -0.204062 -0.152643 -0.212076 -0.018128 -0.369478 0.111129 0.122019 0.110122 0.163656 0.144914 0.199237 -0.658269 -0.629318 -0.622898 -0.113703 -0.748912 0.206391 0.308563 0.254334 0.270377 0.249067 0.249188 0.271060 0.250537 0.250385 0.295557 0.232183 0.361400</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="77">-14.09540 -14.08668 -14.07231 -14.06347 -14.01939 -10.04482 -10.03623 -10.03300 -10.02591 -9.99473 -9.97817 -9.96636 -9.96237 -9.93467 -9.92597 -9.19346 -9.19325 -7.01958 -7.01936 -7.00557 -7.00536 -7.00520 -7.00499 -1.00590 -0.98796 -0.96818 -0.95596 -0.90251 -0.86382 -0.84838 -0.84335 -0.80688 -0.75274 -0.73329 -0.69253 -0.67868 -0.66050 -0.65656 -0.60767 -0.60358 -0.58064 -0.56400 -0.54327 -0.52911 -0.50040 -0.48513 -0.47123 -0.46416 -0.44330 -0.43296 -0.42832 -0.42620 -0.41110 -0.40990 -0.40827 -0.40287 -0.39489 -0.38201 -0.37935 -0.37318 -0.35657 -0.35006 -0.34763 -0.34715 -0.30259 -0.29485 -0.28747 -0.27748 -0.27591 -0.27502 -0.26816 -0.25510 -0.24240 -0.23850 -0.23522 -0.21965 -0.19563</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.10549 -0.07353 -0.06761 -0.03238 -0.01005 -0.00251 0.00224 0.04526 0.05936 0.06547 0.07077 0.08459 0.08712 0.08846 0.10112 0.10620 0.10866 0.11743 0.12941 0.14348 0.14396 0.14875 0.16689 0.17251 0.17374 0.17508 0.18429 0.18711 0.20042 0.20172 0.20272 0.20707 0.23020 0.23611 0.23641 0.25093 0.25670 0.26336 0.26520 0.27114 0.27725 0.28010 0.28768 0.29567 0.30800 0.31093 0.31483 0.31655 0.32368 0.33679 0.34189 0.35376 0.36221 0.37437 0.38454 0.38715 0.40321 0.40662 0.41799 0.42188 0.42910 0.43872 0.45374 0.46749 0.47568 0.48152 0.49981 0.50524 0.51705 0.52348 0.53882 0.55490 0.57926 0.58539 0.59280 0.61599 0.63011 0.63133 0.63339 0.65602 0.68507 0.68554 0.69665 0.69772 0.71209 0.73677 0.74002 0.75776 0.77947 0.78308 0.79219 0.79837 0.81290 0.83164 0.85071 0.85315 0.87398 0.87574 0.88633 0.90135 0.91765 0.93526 0.94083 0.95656 0.97711 1.00383 1.01217 1.03734 1.04599 1.06343 1.06770 1.08316 1.08547 1.10629 1.12606 1.14850 1.15930 1.17114 1.18693 1.23049 1.26398 1.26803 1.33241 1.41057 1.42816 1.43660 1.46118 1.51656 1.67365 1.70763 5.86072 5.87345 5.88256 5.88584 5.89516 5.90720 8.57215 8.66120 22.30528 22.37211 22.38931 22.45026 22.51683 22.54605 22.55140 22.55893 22.59212 22.69486 31.38304 31.45928 31.47331 31.48207 31.49447 31.55144 41.54707 41.55752 217.44174 217.53256</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="240">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="240">-100.71486 -100.71465 -18.75158 -18.74789 -14.11034 -14.09540 -14.08668 -14.07231 -14.06347 -14.01939 -10.04482 -10.03623 -10.03300 -10.02591 -9.99473 -9.97817 -9.96636 -9.96237 -9.93467 -9.92597 -9.19346 -9.19325 -7.01958 -7.01936 -7.00557 -7.00536 -7.00520 -7.00499 -1.00590 -0.98796 -0.96818 -0.95596 -0.90251 -0.86382 -0.84838 -0.84335 -0.80688 -0.75274 -0.73329 -0.69253 -0.67868 -0.66050 -0.65656 -0.60767 -0.60358 -0.58064 -0.56400 -0.54327 -0.52911 -0.50040 -0.48513 -0.47123 -0.46416 -0.44330 -0.43296 -0.42832 -0.42620 -0.41110 -0.40990 -0.40827 -0.40287 -0.39489 -0.38201 -0.37935 -0.37318 -0.35657 -0.35006 -0.34763 -0.34715 -0.30259 -0.29485 -0.28747 -0.27748 -0.27591 -0.27502 -0.26816 -0.25510 -0.24240 -0.23850 -0.23522 -0.21965 -0.19563 -0.10549 -0.07353 -0.06761 -0.03238 -0.01005 -0.00251 0.00224 0.04526 0.05936 0.06547 0.07077 0.08459 0.08712 0.08846 0.10112 0.10620 0.10866 0.11743 0.12941 0.14348 0.14396 0.14875 0.16689 0.17251 0.17374 0.17508 0.18429 0.18711 0.20042 0.20172 0.20272 0.20707 0.23020 0.23611 0.23641 0.25093 0.25670 0.26336 0.26520 0.27114 0.27725 0.28010 0.28768 0.29567 0.30800 0.31093 0.31483 0.31655 0.32368 0.33679 0.34189 0.35376 0.36221 0.37437 0.38454 0.38715 0.40321 0.40662 0.41799 0.42188 0.42910 0.43872 0.45374 0.46749 0.47568 0.48152 0.49981 0.50524 0.51705 0.52348 0.53882 0.55490 0.57926 0.58539 0.59280 0.61599 0.63011 0.63133 0.63339 0.65602 0.68507 0.68554 0.69665 0.69772 0.71209 0.73677 0.74002 0.75776 0.77947 0.78308 0.79219 0.79837 0.81290 0.83164 0.85071 0.85315 0.87398 0.87574 0.88633 0.90135 0.91765 0.93526 0.94083 0.95656 0.97711 1.00383 1.01217 1.03734 1.04599 1.06343 1.06770 1.08316 1.08547 1.10629 1.12606 1.14850 1.15930 1.17114 1.18693 1.23049 1.26398 1.26803 1.33241 1.41057 1.42816 1.43660 1.46118 1.51656 1.67365 1.70763 5.86072 5.87345 5.88256 5.88584 5.89516 5.90720 8.57215 8.66120 22.30528 22.37211 22.38931 22.45026 22.51683 22.54605 22.55140 22.55893 22.59212 22.69486 31.38304 31.45928 31.47331 31.48207 31.49447 31.55144 41.54707 41.55752 217.44174 217.53256</array>
                        <matrix cols="240"
                                dataType="xsd:double"
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                           <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  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">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="240">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">0.74386 1.22399 0.97442 1.01205 1.08923 0.92055 1.79599 1.80310 1.78770 0.22809 0.22759 0.22887 0.83455 0.92461 0.72766 0.83403 0.97644 0.65227 0.74386 1.22399 0.97442 1.01204 1.08923 0.92053 1.79546 1.80300 1.78833 0.22813 0.22759 0.22882 0.82775 0.92349 0.73579 0.82360 0.97395 0.66474 1.13252 0.85919 0.96990 0.87099 1.28213 1.03465 1.05952 0.43792 0.24529 0.40279 1.13251 0.85919 0.97222 0.85983 1.14771 1.16803 1.06652 0.31637 0.34098 0.40231 1.15915 0.83105 0.82266 0.71691 0.96074 0.97461 1.15645 0.12292 0.07094 0.41827 1.15913 0.83108 0.82215 0.70593 0.96027 0.97618 1.16613 0.03367 0.08830 0.41416 1.15926 0.83100 0.82689 0.71983 0.97117 0.95016 1.14441 0.12482 0.05268 0.43995 1.15976 0.83029 0.88512 0.76269 0.93567 1.05516 0.93342 -0.01298 0.19317 0.30834 1.15908 0.83120 0.82528 0.72632 0.94459 0.95547 1.21675 0.12514 0.14402 0.45888 1.15993 0.83013 0.91068 0.74626 0.92945 1.08694 0.84459 -0.06413 0.20450 0.25537 1.17411 0.81408 0.74495 0.32828 0.85423 0.87379 0.93232 -0.08986 -0.04641 0.24717 1.17424 0.81405 0.76549 0.30527 0.86199 0.89842 0.84524 -0.05517 0.06952 0.20802 1.17447 0.81398 0.78488 0.20635 0.88812 0.84627 0.77600 0.11882 0.05424 0.16934 1.17428 0.81431 0.77691 0.17273 0.83410 0.86312 0.87069 -0.02784 0.15751 0.17696 1.17443 0.81439 0.78574 0.15878 0.85168 0.85061 0.80314 0.08050 0.10598 0.16563 1.17421 0.81438 0.73142 0.74085 1.00075 0.74676 0.95573 0.24972 0.07937 0.18305 1.17423 0.81435 0.73598 0.71074 0.98118 0.74702 0.96711 0.17818 0.08850 0.21560 1.17424 0.81434 0.73571 0.70297 0.74670 0.98067 0.96520 0.06937 0.18965 0.22143 1.17433 0.81438 0.76954 0.40276 0.85849 0.92722 0.82118 -0.04295 0.14580 0.23747 1.17462 0.81390 0.72976 0.90602 0.80159 0.98991 0.70206 0.15291 0.24093 0.10099 0.50900 0.25211 0.49726 0.18277 0.50908 0.25358 0.50320 0.22530 0.50891 0.24199 0.50892 0.24198 0.50403 0.22784 0.50840 0.24057 0.50842 0.24064 0.49079 0.19540 0.50767 0.24136 0.50309 0.14923</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl Cl O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.015003 0.015283 -0.294906 -0.265684 -0.233711 -0.157013 -0.220161 -0.050638 -0.386728 0.096282 0.167344 0.112920 0.167520 0.187228 0.209124 -0.676224 -0.612889 -0.600279 -0.108218 -0.612688 0.238891 0.319966 0.237339 0.271496 0.249101 0.249098 0.268126 0.251033 0.250941 0.313803 0.250963 0.347679</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">-6.68041571e-01 -1.38559132e+00 9.81752778e-03</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">-1.6980 -3.5218 0.0250</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9099</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-161.3973 -125.9476 -132.0116</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.6507 0.0536 -0.2058</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.6118 13.8379 7.7739 9.6507 0.0536 -0.2058</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">397.3905 -23.2335 -1.6418 21.7784 -76.5247 -0.9252 104.7672 -11.7886 -0.3041 0.8516</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13671.3972 -1687.5299 -487.4295 267.1094 23.4688 395.4027 -7.6145 19.1026 -6.4925 -2517.6308 -2175.9603 -375.3218 -5.4292 7.5975 119.8851</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">-1786.0876619</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.097E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.544E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-16.0678426,10.2881313,5.7797113,7.175039,0.0398853,-0.1529987</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12Cl2N6O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6680416 -1.3855913 0.0098175</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="-6.45082373"
                        y3="0.78200585"
                        z3="1.55654962">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025950 -0.000001410 0.000029444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000041382 -0.000006618 -0.000047151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000050972 0.000134685 -0.000001934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000070443 -0.000059005 -0.000007674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000021908 0.000078669 0.000001734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000066441 0.000026416 0.000000952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014299 0.000017018 -0.000009932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000030920 -0.000029676 -0.000046715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003294 0.000119933 0.000024655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000084596 -0.000069790 0.000034490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000062583 -0.000036252 0.000042392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000036266 0.000057514 -0.000007110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000079443 -0.000154571 0.000003103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000029042 -0.000042964 0.000013619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000138936 0.000043498 0.000007606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016191 -0.000042720 0.000064651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004556 -0.000037071 -0.000004142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000035793 0.000008869 -0.000006318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000075251 0.000077133 0.000002878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000142265 -0.000054811 0.000020631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010204 -0.000011922 -0.000009226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015015 -0.000018308 -0.000039303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000801 0.000024545 -0.000022085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002180 0.000011997 0.000001819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006636 0.000004658 0.000002394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004052 0.000003940 -0.000000591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010784 0.000001528 -0.000001973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006516 -0.000004094 0.000002417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005054 0.000003787 0.000001994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000015737 -0.000022982 -0.000047137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000010701 -0.000025101 -0.000002224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000026389 0.000003105 -0.000001264</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.49103473"
                        y3="0.71483131"
                        z3="-1.50359104"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.11716439"
                        y3="-2.52338604"
                        z3="-0.01604791"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.35454993"
                        y3="2.03243959"
                        z3="-0.00877416"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.17180107"
                        y3="-1.48101052"
                        z3="-0.0017333"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.05841634"
                        y3="1.54321245"
                        z3="-0.00101434"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.71113118"
                        y3="-0.22213862"
                        z3="-0.01232497"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.28746228"
                        y3="0.77456706"
                        z3="0.00850201"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.15006952"
                        y3="-0.82193984"
                        z3="0.01378651"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.1054884"
                        y3="0.15822126"
                        z3="0.00221078"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.41078356"
                        y3="-0.80343433"
                        z3="-0.00534081"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.08344232"
                        y3="0.5607082"
                        z3="0.00019215"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7565189"
                        y3="-1.30036421"
                        z3="-0.01158879"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.79939704"
                        y3="-0.48327266"
                        z3="0.00657902"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4272164"
                        y3="1.17416333"
                        z3="-0.0075322"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.01517403"
                        y3="-2.94106545"
                        z3="-0.00961101"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.68324932"
                        y3="2.97124248"
                        z3="0.0050783"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.14964475"
                        y3="-0.57545469"
                        z3="-0.01852028"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.36834667"
                        y3="-0.2051698"
                        z3="0.02015937"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.37951818"
                        y3="0.8780653"
                        z3="0.00879864"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.56189458"
                        y3="-3.26588864"
                        z3="-0.91406891"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.98550101"
                        y3="-3.4025286"
                        z3="-0.01670856"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.5522952"
                        y3="-3.27765576"
                        z3="0.89653259"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.61282373"
                        y3="3.55835547"
                        z3="0.00345175"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.0866011"
                        y3="3.20073628"
                        z3="0.90352086"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.07986186"
                        y3="3.20662271"
                        z3="-0.88732701"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.21650188"
                        y3="-1.67312436"
                        z3="-0.01813343"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.64555672"
                        y3="-0.1561454"
                        z3="0.87200493"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.63784121"
                        y3="-0.15768093"
                        z3="-0.91407502"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.40621454"
                        y3="-1.81931498"
                        z3="0.03593963"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.73316748"
                        y3="-1.24725154"
                        z3="0.04476247"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.94021929"
                        y3="1.88115507"
                        z3="-0.0184769"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.05199999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12Cl2N6O2/c1-16-6-7(14-9(16)15-13-4-5(11)12)17(2)10(20)18(3)8(6)19/h4-5,15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,20,11,12,13,14,15,1,2,10,8,9,5,6,7,3,4/E:(11,12)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,19.1,20.1/rA:32ClClO1O1NNNN2NN2C3C3C3C3C3CCCC3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6s8s11;s3s7s11;s5s8s9;s4s6s7;s5;s6;s7;s10;s1s2s19;s16;s16;s16;s17;s17;s17;s18;s18;s18;s9;s19;s20;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000064135</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12Cl2N6O2)]</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="-6.45082"
                        y3="0.78201"
                        z3="1.55655"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.49104"
                        y3="0.71483"
                        z3="-1.50359"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.11716"
                        y3="-2.52339"
                        z3="-0.01605"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.35455"
                        y3="2.03244"
                        z3="-0.00877"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.1718"
                        y3="-1.48101"
                        z3="-0.00173"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.05842"
                        y3="1.54321"
                        z3="-0.00101"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.71113"
                        y3="-0.22214"
                        z3="-0.01233"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.28746"
                        y3="0.77457"
                        z3="0.0085"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.15007"
                        y3="-0.82194"
                        z3="0.01379"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.10549"
                        y3="0.15822"
                        z3="0.00221"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.41078"
                        y3="-0.80343"
                        z3="-0.00534"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.08344"
                        y3="0.56071"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.75652"
                        y3="-1.30036"
                        z3="-0.01159"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7994"
                        y3="-0.48327"
                        z3="0.00658"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.42722"
                        y3="1.17416"
                        z3="-0.00753"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.01517"
                        y3="-2.94107"
                        z3="-0.00961"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.68325"
                        y3="2.97124"
                        z3="0.00508"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.14965"
                        y3="-0.57546"
                        z3="-0.01852"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.36835"
                        y3="-0.20517"
                        z3="0.02016"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.37952"
                        y3="0.87807"
                        z3="0.0088"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.5619"
                        y3="-3.26589"
                        z3="-0.91407"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.9855"
                        y3="-3.40253"
                        z3="-0.01671"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.5523"
                        y3="-3.27766"
                        z3="0.89653"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.61282"
                        y3="3.55836"
                        z3="0.00345"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.0866"
                        y3="3.20074"
                        z3="0.90352"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.07986"
                        y3="3.20662"
                        z3="-0.88733"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.2165"
                        y3="-1.67312"
                        z3="-0.01813"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.64556"
                        y3="-0.15615"
                        z3="0.87201"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.63784"
                        y3="-0.15768"
                        z3="-0.91408"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.40621"
                        y3="-1.81932"
                        z3="0.03594"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.73317"
                        y3="-1.24725"
                        z3="0.04476"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.94022"
                        y3="1.88116"
                        z3="-0.01848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C 10 H 12 Cl 2 N 6 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.05199999999985</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/C10H12Cl2N6O2/c1-16-6-7(14-9(16)15-13-4-5(11)12)17(2)10(20)18(3)8(6)19/h4-5,15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,20,11,12,13,14,15,1,2,10,8,9,5,6,7,3,4/E:(11,12)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,19.1,20.1/rA:32ClClO1O1NNNN2NN2C3C3C3C3C3CCCC3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6s8s11;s3s7s11;s5s8s9;s4s6s7;s5;s6;s7;s10;s1s2s19;s16;s16;s16;s17;s17;s17;s18;s18;s18;s9;s19;s20;/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-8499.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=000064135-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">000064135</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">35 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">3 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000247 0.000056 0.072250 0.016216</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.353409e-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">1727.5414074980</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-6.450824"
                                 y3="0.782006"
                                 z3="1.55655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.491035"
                                 y3="0.714831"
                                 z3="-1.503591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.117164"
                                 y3="-2.523386"
                                 z3="-0.016048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.35455"
                                 y3="2.03244"
                                 z3="-0.008774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.171801"
                                 y3="-1.481011"
                                 z3="-0.001733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.058416"
                                 y3="1.543212"
                                 z3="-0.001014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.711131"
                                 y3="-0.222139"
                                 z3="-0.012325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.287462"
                                 y3="0.774567"
                                 z3="0.008502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.15007"
                                 y3="-0.82194"
                                 z3="0.013787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.105488"
                                 y3="0.158221"
                                 z3="0.002211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.410784"
                                 y3="-0.803434"
                                 z3="-0.005341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.083442"
                                 y3="0.560708"
                                 z3="0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.756519"
                                 y3="-1.300364"
                                 z3="-0.011589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.799397"
                                 y3="-0.483273"
                                 z3="0.006579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.427216"
                                 y3="1.174163"
                                 z3="-0.007532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.015174"
                                 y3="-2.941065"
                                 z3="-0.009611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.683249"
                                 y3="2.971242"
                                 z3="0.005078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.149645"
                                 y3="-0.575455"
                                 z3="-0.01852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.368347"
                                 y3="-0.20517"
                                 z3="0.020159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.379518"
                                 y3="0.878065"
                                 z3="0.008799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.561895"
                                 y3="-3.265889"
                                 z3="-0.914069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.985501"
                                 y3="-3.402529"
                                 z3="-0.016709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.552295"
                                 y3="-3.277656"
                                 z3="0.896533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.612824"
                                 y3="3.558355"
                                 z3="0.003452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.086601"
                                 y3="3.200736"
                                 z3="0.903521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.079862"
                                 y3="3.206623"
                                 z3="-0.887327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.216502"
                                 y3="-1.673124"
                                 z3="-0.018133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.645557"
                                 y3="-0.156145"
                                 z3="0.872005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.637841"
                                 y3="-0.157681"
                                 z3="-0.914075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.406215"
                                 y3="-1.819315"
                                 z3="0.03594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.733167"
                                 y3="-1.247252"
                                 z3="0.044762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.940219"
                                 y3="1.881155"
                                 z3="-0.018477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 Cl 2 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.05199999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12Cl2N6O2/c1-16-6-7(14-9(16)15-13-4-5(11)12)17(2)10(20)18(3)8(6)19/h4-5,15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,20,11,12,13,14,15,1,2,10,8,9,5,6,7,3,4/E:(11,12)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,19.1,20.1/rA:32ClClO1O1NNNN2NN2C3C3C3C3C3CCCC3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6s8s11;s3s7s11;s5s8s9;s4s6s7;s5;s6;s7;s10;s1s2s19;s16;s16;s16;s17;s17;s17;s18;s18;s18;s9;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.061142 0.000000 10.244270 10.247747 0.000000 10.989537 11.027116 4.720882 0.000000 7.169983 7.174307 3.124406 5.462580 0.000000 8.684043 8.719923 4.202189 2.347687 3.564441 0.000000 10.331263 10.353066 2.376668 2.344595 3.756558 2.418276 0.000000 6.354804 6.385477 4.740103 4.809451 2.301882 2.468613 4.120995 0.000000 4.842442 4.848513 5.535301 7.103385 2.413649 4.827579 5.891869 2.453196 0.000000 3.741170 3.746890 6.775895 7.691878 3.664385 5.346411 6.827238 2.884648 1.368822 0.000000 8.170557 8.184658 2.422825 4.087536 1.412162 2.434377 2.372667 2.318258 3.560953 4.617526 0.000000 7.696518 7.723847 3.694310 3.586952 2.236003 1.384157 2.741853 1.387509 3.516746 4.208222 1.402878 0.000000 9.569247 9.581458 1.275095 3.696119 2.591042 2.928034 1.440088 3.683960 4.929924 6.040760 1.434567 2.502582 0.000000 5.995162 6.009227 4.416109 5.735174 1.392399 3.503398 4.518120 1.358029 1.392503 2.393656 2.233281 2.152910 3.648631 0.000000 10.008787 10.040960 3.710535 1.263562 4.200918 1.417693 1.424882 3.736143 5.923766 6.611237 2.824339 2.422739 2.563813 4.539995 0.000000 7.598139 7.585139 3.160069 6.620441 1.471998 4.940505 4.612799 3.725640 3.008159 4.376729 2.569599 3.670077 3.220898 2.579924 5.365180 0.000000 8.565218 8.613152 5.678688 2.831500 4.701816 1.476502 3.782894 2.951118 5.392832 5.553836 3.784511 2.484042 4.404407 4.254081 2.504211 6.151441 0.000000 11.785348 11.805749 2.815212 2.726424 5.059570 3.747633 1.481281 5.602269 7.303947 8.287698 3.745828 4.221993 2.500519 5.949809 2.455208 5.680805 4.959387 0.000000 2.769788 2.770202 7.836346 9.005369 4.716057 6.660373 8.079561 4.196861 2.302433 1.314225 5.810071 5.505358 7.208618 3.579795 7.916699 5.141607 6.834591 9.525271 0.000000 1.884796 1.883995 9.152272 9.802294 6.031790 7.467622 9.157008 5.093108 3.649572 2.385253 6.995416 6.470753 8.422652 4.778154 8.811725 6.585004 7.366416 10.629052 1.481889 0.000000 7.561012 7.165778 3.859174 7.284455 2.134586 5.552220 5.323186 4.153521 3.058775 4.362793 3.283433 4.264487 3.961014 2.940570 6.037291 1.105649 6.692332 6.376687 4.972913 6.421334 0.000000 8.676659 8.663836 2.305836 6.394485 2.086759 5.060805 4.188551 4.366830 4.061056 5.423605 2.633684 3.964483 2.748750 3.421763 5.187308 1.101975 6.411886 5.033135 6.236037 7.670567 1.793979 0.000000 7.190906 7.547793 3.855730 7.286551 2.135212 5.555373 5.323440 4.156831 3.059847 4.373083 3.284636 4.267564 3.960129 2.943069 6.039249 1.105843 6.696348 6.375840 4.976993 6.431187 1.810666 1.792881 0.000000 9.605724 9.655934 6.102648 2.315637 5.599449 2.090021 3.936834 4.020095 6.470877 6.652819 4.524398 3.365250 4.860867 5.289425 2.519469 7.010635 1.099461 4.850189 7.931024 8.429799 7.582281 7.148601 7.585949 0.000000 7.942888 8.330335 6.142830 3.588410 4.855420 2.123675 4.409422 2.928379 5.239235 5.257648 4.118799 2.790298 4.887326 4.234786 3.227304 6.306301 1.102659 5.622998 6.491300 6.928638 6.916532 6.667845 6.682484 1.807587 0.000000 8.280250 7.994204 6.143511 3.588056 4.856209 2.123689 4.409718 2.930355 5.241544 5.253683 4.119219 2.790801 4.887845 4.236274 3.227228 6.305835 1.102663 5.623351 6.492060 6.924508 6.677536 6.666916 6.920402 1.807533 1.790870 0.000000 12.026379 12.040570 2.264988 3.804504 5.048384 4.507618 2.090821 6.023746 7.415653 8.521136 3.903846 4.698141 2.488073 6.132487 3.362841 5.383139 5.835628 1.099703 9.696684 10.898850 6.060485 4.570800 6.057240 5.843627 6.454459 6.455945 0.000000 12.152002 12.397537 3.575645 2.689308 5.699184 4.064180 2.128003 6.067337 7.870935 8.799782 4.372873 4.699663 3.230560 6.511022 2.732095 6.370000 5.121718 1.102173 10.050190 11.107070 7.168893 5.748473 6.939582 4.873332 5.661601 5.937089 1.810431 0.000000 12.374281 12.174500 3.571670 2.695002 5.697470 4.066817 2.128267 6.068727 7.871069 8.796884 4.371591 4.700481 3.228347 6.510887 2.735414 6.365678 5.125797 1.102220 10.049818 11.104353 6.935249 5.742697 7.164519 4.878679 5.941078 5.665195 1.810195 1.786097 0.000000 5.043609 5.047554 5.568315 7.781128 2.600391 5.589354 6.322596 3.349342 1.029980 2.097801 3.950089 4.224156 5.188968 2.089913 6.556807 2.641491 6.298738 7.657753 2.540802 4.014614 2.529152 3.743404 2.510856 7.356028 6.176842 6.185888 7.624310 8.264150 8.268639 0.000000 3.058388 3.055694 7.953610 9.661565 4.910755 7.342642 8.506485 4.883990 2.618060 2.150931 6.160164 6.091276 7.490086 4.007452 8.512217 5.013124 7.679040 9.905821 1.104370 2.221719 4.732205 6.111641 4.725224 8.778334 7.375077 7.382215 9.958978 10.468656 10.472074 2.396255 0.000000 2.443515 2.443544 9.182669 9.296005 6.118594 7.006811 8.903356 4.782616 3.884932 2.516976 6.895102 6.166719 8.328378 4.768391 8.397257 6.892746 6.712613 10.384618 2.163627 1.095407 6.816441 7.939237 6.834066 7.737050 6.238103 6.225202 10.760664 10.816756 10.809917 4.485267 3.135889 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12Cl2N6O2</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="5.762761"
                                 y3="-0.383352"
                                 z3="1.530171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.789145"
                                 y3="-0.285037"
                                 z3="-1.529279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.984161"
                                 y3="2.382055"
                                 z3="0.015209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.958075"
                                 y3="-2.237156"
                                 z3="-0.018058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.98381"
                                 y3="1.510392"
                                 z3="0.011566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.693781"
                                 y3="-1.617018"
                                 z3="-0.011762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.445094"
                                 y3="0.050574"
                                 z3="-0.00163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.395853"
                                 y3="-0.715097"
                                 z3="-0.001154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.37209"
                                 y3="0.98558"
                                 z3="0.014495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.382131"
                                 y3="0.062036"
                                 z3="-0.009088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.181879"
                                 y3="0.762872"
                                 z3="0.004765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.776789"
                                 y3="-0.58022"
                                 z3="-0.003718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.553923"
                                 y3="1.181766"
                                 z3="0.006921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.043058"
                                 y3="0.570018"
                                 z3="0.007658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.081515"
                                 y3="-1.32711"
                                 z3="-0.011045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.880944"
                                 y3="2.978781"
                                 z3="0.017244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.237277"
                                 y3="-3.02115"
                                 z3="-0.02043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.901523"
                                 y3="0.32077"
                                 z3="-0.000554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.62211"
                                 y3="0.497138"
                                 z3="0.008962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.693727"
                                 y3="-0.526108"
                                 z3="-0.015547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.356693"
                                 y3="3.342995"
                                 z3="-0.885511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.906466"
                                 y3="3.382086"
                                 z3="0.017281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.36109"
                                 y3="3.337065"
                                 z3="0.925139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.131634"
                                 y3="-3.660616"
                                 z3="-0.025209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.625539"
                                 y3="-3.224502"
                                 z3="0.874154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.624271"
                                 y3="-3.213053"
                                 z3="-0.916679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.03125"
                                 y3="1.412738"
                                 z3="0.010582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.369673"
                                 y3="-0.134721"
                                 z3="0.887223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.36784"
                                 y3="-0.115851"
                                 z3="-0.898774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.570656"
                                 y3="1.995761"
                                 z3="0.045561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.926615"
                                 y3="1.558165"
                                 z3="0.042617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.312621"
                                 y3="-1.552459"
                                 z3="-0.051299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 Cl 2 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.05199999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12Cl2N6O2/c1-16-6-7(14-9(16)15-13-4-5(11)12)17(2)10(20)18(3)8(6)19/h4-5,15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,20,11,12,13,14,15,1,2,10,8,9,5,6,7,3,4/E:(11,12)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,19.1,20.1/rA:32ClClO1O1NNNN2NN2C3C3C3C3C3CCCC3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6s8s11;s3s7s11;s5s8s9;s4s6s7;s5;s6;s7;s10;s1s2s19;s16;s16;s16;s17;s17;s17;s18;s18;s18;s9;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6377982 0.0976370 0.0897441</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= 11628 NPrTT= 58424 LenC2= 9328 LenP2D= 29390.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 240 RedAO= T EigKep= 1.22D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="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= 219 219 221 221 221 MxSgAt= 32 MxSgA2= 32.</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">-1785.72666510057</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1783.86150983586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.865155264714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.88444353430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.022933698440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.01154241151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.127098877216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.04676230601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035219894498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08216819864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035405892630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08533211746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003163918821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08692550479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001593387332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08737392615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000448421355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08749317856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119252410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08751247470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019296142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08765076108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138286373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08764796165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002799428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08765159459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003632941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08765154792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08765164367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08765165189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08765165350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08765165346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.08765165355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</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">-1786.08765165</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.779744091098e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.662119948071e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.368746797821e+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=425390986.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194686 IEndB=      194686 NGot=   939524096 MDV=   521131751</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131751 LenY=   521073710</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523532 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=425206052.</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= 28920 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.31D-14 1.01D-09 XBig12= 1.05D+03 2.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.31D-14 1.01D-09 XBig12= 2.27D+02 2.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.31D-14 1.01D-09 XBig12= 7.70D-01 9.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.31D-14 1.01D-09 XBig12= 7.96D-04 3.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.31D-14 1.01D-09 XBig12= 4.00D-07 5.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.31D-14 1.01D-09 XBig12= 2.87D-11 5.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.31D-14 1.01D-09 XBig12= 3.08D-15 6.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 491 with 99 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 217.21 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">363.424 -3.302 176.375 0.107 -0.049 111.843</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">622.419 -28.462 368.453 0.332 0.037 195.041</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">PT2308.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T22:11:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-100.71486 -100.71465 -18.75159 -18.74789 -14.11034 -14.09539 -14.08668 -14.07232 -14.06347 -14.01939 -10.04482 -10.03623 -10.03300 -10.02592 -9.99473 -9.97818 -9.96635 -9.96237 -9.93467 -9.92597 -9.19346 -9.19324 -7.01958 -7.01936 -7.00557 -7.00536 -7.00520 -7.00499 -1.00590 -0.98796 -0.96818 -0.95596 -0.90251 -0.86382 -0.84838 -0.84335 -0.80688 -0.75274 -0.73329 -0.69253 -0.67868 -0.66050 -0.65656 -0.60767 -0.60359 -0.58064 -0.56400 -0.54327 -0.52912 -0.50040 -0.48512 -0.47123 -0.46416 -0.44330 -0.43296 -0.42832 -0.42620 -0.41110 -0.40990 -0.40827 -0.40287 -0.39489 -0.38202 -0.37934 -0.37319 -0.35657 -0.35006 -0.34764 -0.34716 -0.30259 -0.29484 -0.28747 -0.27748 -0.27591 -0.27502 -0.26816 -0.25510 -0.24240 -0.23850 -0.23522 -0.21966 -0.19563</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.10549 -0.07353 -0.06761 -0.03239 -0.01005 -0.00251 0.00224 0.04526 0.05936 0.06548 0.07077 0.08458 0.08711 0.08846 0.10111 0.10620 0.10866 0.11743 0.12941 0.14345 0.14396 0.14875 0.16691 0.17251 0.17374 0.17508 0.18429 0.18711 0.20043 0.20170 0.20270 0.20706 0.23023 0.23611 0.23641 0.25093 0.25671 0.26337 0.26519 0.27115 0.27724 0.28011 0.28771 0.29567 0.30799 0.31094 0.31482 0.31654 0.32368 0.33679 0.34189 0.35377 0.36221 0.37435 0.38451 0.38714 0.40320 0.40660 0.41797 0.42187 0.42909 0.43872 0.45374 0.46749 0.47568 0.48152 0.49980 0.50523 0.51704 0.52349 0.53882 0.55491 0.57926 0.58538 0.59279 0.61599 0.63011 0.63133 0.63339 0.65600 0.68507 0.68553 0.69665 0.69772 0.71209 0.73677 0.74002 0.75775 0.77947 0.78305 0.79218 0.79839 0.81290 0.83162 0.85071 0.85316 0.87398 0.87573 0.88634 0.90134 0.91765 0.93527 0.94082 0.95656 0.97713 1.00379 1.01216 1.03734 1.04597 1.06344 1.06767 1.08316 1.08545 1.10628 1.12605 1.14850 1.15927 1.17114 1.18690 1.23047 1.26396 1.26801 1.33241 1.41057 1.42814 1.43659 1.46119 1.51656 1.67363 1.70763 5.86073 5.87347 5.88257 5.88585 5.89517 5.90720 8.57215 8.66119 22.30528 22.37211 22.38931 22.45026 22.51683 22.54605 22.55141 22.55893 22.59212 22.69486 31.38304 31.45928 31.47331 31.48207 31.49447 31.55144 41.54706 41.55751 217.44174 217.53256</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl Cl O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">0.014975 0.015268 -0.294871 -0.265641 -0.233695 -0.157047 -0.220023 -0.050604 -0.386674 0.096287 0.167346 0.112832 0.167453 0.187256 0.209009 -0.676269 -0.612843 -0.600329 -0.108255 -0.612609 0.238887 0.319986 0.237334 0.271483 0.249106 0.249105 0.268133 0.251038 0.250945 0.313783 0.250970 0.347665</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl Cl O O N N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.014975 0.015268 -0.294871 -0.265641 -0.233695 -0.157047 -0.220023 -0.050604 -0.072891 0.096287 0.167346 0.112832 0.167453 0.187256 0.209009 0.119938 0.156850 0.169786 0.142715 -0.264944</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">5.87339539e-01 1.42146173e+00 2.13489311e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.63424118e+02 -3.30212433e+00 1.76374718e+02 1.06749801e-01 -4.87646929e-02 1.11843176e+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">-5.1655 -0.0025 -0.0023 -0.0013 2.9520 3.4821 14.8148 20.6711 41.9484</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">14.6123 20.4917 41.9476 61.9042 77.8995 84.5133 104.5573 106.1526 127.0700 146.5658 154.6458 165.9909 172.2561 202.7265 229.5396 234.4184 251.2872 269.6100 290.9887 318.6780 344.0550 365.5096 378.1494 378.6193 389.4593 396.9541 440.6686 474.1325 501.0212 581.0585 597.0339 621.4152 629.1073 642.0437 686.0805 703.1498 706.9652 729.0987 733.6619 766.4826 858.4872 914.1276 956.1712 962.7001 1020.1619 1049.9870 1079.4398 1124.7509 1129.8269 1132.3362 1149.9193 1180.9991 1187.3174 1198.9584 1208.9664 1219.1432 1227.1338 1262.0861 1299.7291 1310.7051 1359.2163 1387.2110 1413.9116 1427.7527 1453.5911 1466.6953 1472.0299 1472.3503 1478.1786 1478.7632 1488.5730 1498.8824 1512.1097 1564.1173 1575.8720 1596.1401 1623.3708 1647.9555 2973.9890 3009.7269 3012.4009 3039.7997 3063.5123 3095.7131 3099.8204 3104.3056 3138.6639 3141.4836 3161.1704 3403.6172</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">11.3236 8.8376 8.2381 5.5528 1.2605 2.1724 1.6843 2.0440 3.2479 7.0596 14.4528 6.1034 1.1483 2.5720 4.6161 3.4362 5.9417 11.7736 2.9205 6.6004 3.5908 6.8307 8.3877 7.6533 6.0036 7.3277 7.0610 8.0199 5.6434 1.3505 8.4657 5.5155 7.3527 8.9036 11.1547 11.2269 5.4192 6.2236 11.1103 4.9658 5.7360 1.5537 6.5433 2.9507 3.1486 3.1543 3.2800 1.2972 1.3022 1.3003 2.7902 2.7847 1.0668 3.3329 1.3622 3.7467 2.6737 5.3062 5.8404 2.0185 2.4344 2.8629 1.3020 1.2516 2.0942 1.4988 1.1979 1.0581 1.0418 1.0783 1.3212 1.0440 3.1465 3.5649 6.6647 6.0742 8.6869 9.5269 1.0340 1.0335 1.0327 1.0893 1.1031 1.1009 1.1026 1.1022 1.1024 1.1014 1.0894 1.0745</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0014 0.0022 0.0085 0.0125 0.0045 0.0091 0.0108 0.0136 0.0309 0.0894 0.2036 0.0991 0.0201 0.0623 0.1433 0.1113 0.2211 0.5042 0.1457 0.3949 0.2504 0.5377 0.7067 0.6464 0.5365 0.6803 0.8079 1.0622 0.8347 0.2686 1.7779 1.2549 1.7145 2.1624 3.0935 3.2704 1.5958 1.9492 3.5234 1.7189 2.4907 0.7649 3.5247 1.6112 1.9307 2.0489 2.2517 0.9669 0.9794 0.9823 2.1738 2.2884 0.8860 2.8228 1.1731 3.2811 2.3722 4.9798 5.8130 2.0431 2.6499 3.2459 1.5336 1.5032 2.6071 1.8996 1.5294 1.3515 1.3412 1.3893 1.7249 1.3819 4.2388 5.1385 9.7515 9.1176 13.4881 15.2438 5.3883 5.5157 5.5216 5.9305 6.0997 6.2160 6.2421 6.2579 6.3986 6.4043 6.4142 7.3341</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.0131 1.3799 1.1404 0.5688 0.1041 0.5893 0.4255 1.3320 13.1462 0.8965 6.3132 19.8055 1.5717 44.0549 0.6828 4.3500 1.7594 0.3032 1.2633 0.6800 12.6267 0.7084 19.4773 13.2162 11.2406 3.1147 9.8134 22.6636 7.4274 96.3152 4.4021 63.2855 103.9849 1.7801 0.9243 5.9342 135.9452 8.6187 19.2931 4.9983 3.1562 65.1903 36.3651 3.3065 175.8396 15.0238 174.7132 0.1264 0.2929 0.1326 217.0800 39.8148 7.3405 4.4521 13.4962 20.4597 2.7832 28.1875 35.7187 39.9630 14.8056 6.6320 3.9652 54.2473 272.6104 134.0370 93.1770 25.3573 17.4491 1.2490 265.2746 21.7352 18.4528 293.3376 278.9811 515.2971 346.1890 537.1002 50.4101 28.5738 32.8680 18.7602 20.6397 5.3306 15.9941 17.4095 0.9088 0.4906 0.4180 2.3202</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">17 17 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.54" size="3">-0.000013040 0.000039947 -0.000026676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000017385 0.000031784 0.000000194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000006003 0.000010835 0.000006222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000003934 0.000010617 -0.000005596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000011603 0.000015079 0.000000835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000007577 -0.000004237 0.000009146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000005252 0.000000531 -0.000006402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000051571 -0.000011035 -0.000043571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000012975 -0.000066695 -0.000009958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000017060 -0.000008388 0.000002593</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.491035"
                        y3="0.714831"
                        z3="-1.503591"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.117164"
                        y3="-2.523386"
                        z3="-0.016048"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.35455"
                        y3="2.03244"
                        z3="-0.008774"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.171801"
                        y3="-1.481011"
                        z3="-0.001733"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.058416"
                        y3="1.543212"
                        z3="-0.001014"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.711131"
                        y3="-0.222139"
                        z3="-0.012325"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.287462"
                        y3="0.774567"
                        z3="0.008502"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.15007"
                        y3="-0.82194"
                        z3="0.013787"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.105488"
                        y3="0.158221"
                        z3="0.002211"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.410784"
                        y3="-0.803434"
                        z3="-0.005341"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.083442"
                        y3="0.560708"
                        z3="0.000192"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.756519"
                        y3="-1.300364"
                        z3="-0.011589"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.799397"
                        y3="-0.483273"
                        z3="0.006579"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.427216"
                        y3="1.174163"
                        z3="-0.007532"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.015174"
                        y3="-2.941065"
                        z3="-0.009611"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.683249"
                        y3="2.971242"
                        z3="0.005078"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.149645"
                        y3="-0.575455"
                        z3="-0.01852"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.368347"
                        y3="-0.20517"
                        z3="0.020159"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.379518"
                        y3="0.878065"
                        z3="0.008799"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.561895"
                        y3="-3.265889"
                        z3="-0.914069"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.985501"
                        y3="-3.402529"
                        z3="-0.016709"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.552295"
                        y3="-3.277656"
                        z3="0.896533"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.612824"
                        y3="3.558355"
                        z3="0.003452"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.086601"
                        y3="3.200736"
                        z3="0.903521"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.079862"
                        y3="3.206623"
                        z3="-0.887327"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.216502"
                        y3="-1.673124"
                        z3="-0.018133"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.645557"
                        y3="-0.156145"
                        z3="0.872005"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.637841"
                        y3="-0.157681"
                        z3="-0.914075"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.406215"
                        y3="-1.819315"
                        z3="0.03594"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.733167"
                        y3="-1.247252"
                        z3="0.044762"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.940219"
                        y3="1.881155"
                        z3="-0.018477"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.05199999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12Cl2N6O2/c1-16-6-7(14-9(16)15-13-4-5(11)12)17(2)10(20)18(3)8(6)19/h4-5,15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,19,20,11,12,13,14,15,1,2,10,8,9,5,6,7,3,4/E:(11,12)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,19.1,20.1/rA:32ClClO1O1NNNN2NN2C3C3C3C3C3CCCC3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s6s8s11;s3s7s11;s5s8s9;s4s6s7;s5;s6;s7;s10;s1s2s19;s16;s16;s16;s17;s17;s17;s18;s18;s18;s9;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
