<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225058</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.10443"
                        y3="-2.93268"
                        z3="0.38939"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.99987"
                        y3="3.23129"
                        z3="-0.29556"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.76935"
                        y3="-2.47516"
                        z3="-0.40457"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.61192"
                        y3="2.01787"
                        z3="0.29186"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.39808"
                        y3="1.39472"
                        z3="0.2167"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.19733"
                        y3="-0.23474"
                        z3="-0.05949"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.76658"
                        y3="-1.76471"
                        z3="-0.2617"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.09346"
                        y3="0.4191"
                        z3="0.09247"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.6322"
                        y3="-1.36496"
                        z3="-0.17669"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.93036"
                        y3="-0.97063"
                        z3="-0.15013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.48746"
                        y3="0.35868"
                        z3="0.06375"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.31474"
                        y3="-1.36395"
                        z3="-0.2263"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.32014"
                        y3="-0.88555"
                        z3="-0.10808"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.80663"
                        y3="1.11774"
                        z3="0.15771"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.92906"
                        y3="2.78393"
                        z3="0.43885"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.66653"
                        y3="-0.47464"
                        z3="-0.11451"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.80536"
                        y3="-0.57009"
                        z3="-0.05286"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.03995"
                        y3="-1.22335"
                        z3="0.18813"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.80487"
                        y3="0.82851"
                        z3="-0.20337"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.01237"
                        y3="1.51819"
                        z3="-0.10931"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.23663"
                        y3="-0.50957"
                        z3="0.2735"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.23279"
                        y3="0.87834"
                        z3="0.12552"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.78061"
                        y3="-2.75703"
                        z3="-0.4223"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.79412"
                        y3="3.45444"
                        z3="0.60841"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.26444"
                        y3="2.82695"
                        z3="1.32051"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.36669"
                        y3="3.14392"
                        z3="-0.44096"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.74757"
                        y3="-2.38326"
                        z3="-0.18899"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.86622"
                        y3="-1.55131"
                        z3="-0.27551"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.14365"
                        y3="-0.15996"
                        z3="0.8298"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.11971"
                        y3="0.10008"
                        z3="-0.94071"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.87299"
                        y3="1.38071"
                        z3="-0.38676"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.17431"
                        y3="-1.03958"
                        z3="0.45943"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.15903"
                        y3="1.44857"
                        z3="0.19277"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
               </bondArray>
               <formula concise="C13H11Cl2N5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">329.0773999999998</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/C13H11Cl2N5O2/c1-19-10-9(11(21)20(2)13(19)22)17-12(18-10)16-8-5-6(14)3-4-7(8)15/h3-5,16-17H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,22,21,19,20,18,17,10,11,12,13,14,2,1,9,7,8,5,6,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,21.1,22.1/rA:33ClClO1O1NNNN2NC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s7;s5s8s10;s3s6s10;s7s8s9;s4s5s6;s5;s6;s9;s1s17;s17;s2s19;s18;s20s21;s7;s15;s15;s15;s9;s16;s16;s16;s19;s21;s22;/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-13026.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=000225058.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225058</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 15 15 15 16 16 16 17 17 18 19 19 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">18 20 12 14 11 14 15 12 14 16 10 13 23 11 13 13 17 27 11 12 24 25 26 28 29 30 18 19 21 20 31 22 22 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.7223 1.7232 1.2138 1.2152 1.3878 1.4367 1.483 1.4429 1.4244 1.4897 1.4133 1.4062 1.0053 1.3956 1.3833 1.3986 1.4225 1.0249 1.4174 1.4412 1.1075 1.1049 1.1045 1.1068 1.1038 1.1038 1.4174 1.4067 1.396 1.3937 1.0986 1.3978 1.3958 1.093 1.0898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 11 14 12 12 14 10 10 13 11 13 13 17 7 7 11 5 5 8 3 3 6 7 7 8 4 4 5 5 5 5 24 24 25 6 6 6 28 28 29 9 9 18 1 1 17 17 17 20 2 2 19 18 18 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">14 15 15 14 16 16 13 23 23 13 17 27 27 11 12 12 8 10 10 6 10 10 8 9 9 5 6 6 24 25 26 25 26 26 28 29 30 29 30 30 18 19 19 17 21 21 20 31 31 19 22 22 22 32 32 21 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">119.659 120.5517 119.7892 126.3643 118.2281 115.4075 106.0489 123.7595 130.1913 104.7642 125.302 116.5371 117.6069 106.3531 129.3077 124.3391 128.3759 120.7799 110.844 120.2884 128.1262 111.5853 111.9896 120.3522 127.6561 120.1551 122.5727 117.2722 110.0615 110.2571 110.3057 108.9098 108.8031 108.4606 109.8745 110.4139 110.4099 108.8915 108.8786 108.3283 118.3994 123.0919 118.4723 120.6556 117.9176 121.4265 118.9779 121.1916 119.8296 118.5772 118.6548 122.7677 119.9719 119.8583 120.1696 118.3832 120.8583 120.7585</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">14 14 15 15 11 11 15 15 11 11 11 14 14 14 14 14 16 16 12 12 16 16 12 12 12 14 14 14 13 13 23 23 10 10 23 23 13 13 11 11 17 17 27 27 13 13 27 27 7 7 12 12 7 7 11 11 9 9 19 19 9 9 18 18 1 1 17 17 17 17 31 31 2 2 19 19 18 18 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">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 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">11 11 11 11 14 14 14 14 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 10 10 10 10 13 13 13 13 11 11 13 13 13 13 13 13 17 17 17 17 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">8 10 8 10 4 6 4 6 24 25 26 24 25 26 3 10 3 10 4 5 4 5 28 29 30 28 29 30 11 12 11 12 8 9 8 9 5 10 7 9 7 8 7 8 18 19 18 19 5 8 5 8 3 6 3 6 1 21 1 21 20 31 20 31 22 32 22 32 2 22 2 22 21 33 21 33 20 33 20 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">179.7961 0.0018 -0.269 179.9366 -179.9237 0.0092 0.141 -179.9262 176.006 55.8382 -63.9277 -4.0592 -124.2271 116.007 -179.9039 0.0952 0.0827 -179.9181 179.8672 -0.0639 -0.1197 179.9492 -0.564 -120.6892 119.5426 179.424 59.2988 -60.4693 -0.1327 179.8003 179.6927 -0.3743 0.077 179.5791 -179.7331 -0.2309 -179.9112 -0.1002 0.013 -179.4444 -179.193 0.2239 9.5823 -171.0008 -164.5401 17.6904 6.5998 -171.1697 179.976 0.1486 0.0388 -179.7887 -0.004 179.9969 179.9182 -0.0809 2.4483 -177.717 -179.6774 0.1573 177.8273 -2.5246 0.0592 179.7073 179.5936 -0.2102 -0.2456 179.9507 -179.9918 -0.1943 0.3552 -179.8474 179.9059 -0.1667 0.1085 -179.964 0.1118 -179.8156 179.915 -0.0125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">183</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 13203 NPrTT= 66923 LenC2= 10695 LenP2D= 33485.</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= 258 RedAO= T EigKep= 4.91D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 11 out of a maximum of 183</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="93">0.00049 0.00512 0.00991 0.01054 0.01155 0.01267 0.01394 0.01420 0.01559 0.01619 0.01661 0.01713 0.01732 0.01769 0.01785 0.01946 0.02036 0.02106 0.02123 0.02133 0.02144 0.02148 0.02296 0.02667 0.04288 0.04517 0.07331 0.07355 0.07537 0.07595 0.15148 0.15575 0.15991 0.16000 0.16000 0.16002 0.16007 0.16019 0.16043 0.16079 0.16133 0.20564 0.22403 0.23041 0.23739 0.23853 0.24207 0.24951 0.24996 0.25000 0.25000 0.25000 0.25006 0.25040 0.25217 0.25654 0.27306 0.29496 0.32888 0.32971 0.33095 0.33138 0.33181 0.33265 0.33277 0.33699 0.33960 0.34464 0.34504 0.34863 0.36466 0.37608 0.38138 0.39054 0.39983 0.40577 0.40936 0.41776 0.42274 0.43516 0.43622 0.44392 0.45135 0.45638 0.45918 0.46245 0.46678 0.46886 0.47180 0.49744 0.62699 0.83448 0.99390</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.71364860D-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">0.00090435 0.00000125 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000120 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="173">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="173">3.47038 3.44191 2.40154 2.38732 2.61409 2.68616 2.78899 2.72723 2.68949 2.79877 2.65755 2.62943 1.92686 2.62681 2.57874 2.61238 2.66221 1.93656 2.64311 2.70806 2.07785 2.08436 2.08435 2.07851 2.08313 2.08267 2.69114 2.68752 2.64796 2.65269 2.06345 2.66111 2.67236 2.06596 2.06424 2.08625 2.10949 2.08745 2.21575 2.05331 2.01413 1.86358 2.16578 2.25382 1.81720 2.23388 2.04983 1.99947 1.83446 2.27794 2.17079 2.20771 2.12168 1.95379 2.14116 2.20700 1.93502 1.95575 2.11466 2.21278 2.12687 2.11943 2.03688 1.87637 1.92247 1.92252 1.92150 1.92148 1.89958 1.87153 1.92229 1.92110 1.92891 1.93076 1.88956 2.07316 2.15298 2.05705 2.07151 2.07469 2.13698 2.07533 2.07255 2.13530 2.06138 2.07080 2.15100 2.08756 2.09493 2.10070 2.05845 2.11687 2.10786 3.14104 -0.00107 -0.00013 3.14094 -3.14046 0.00099 0.00071 -3.14102 3.14035 1.04655 -1.04904 -0.00082 -2.09462 2.09298 -3.14048 -0.00094 0.00096 3.14050 3.14151 0.00006 0.00007 -3.14138 0.01598 -2.08375 2.11727 -3.12575 1.05770 -1.02446 0.00094 -3.14108 -3.13781 0.00335 -0.00084 3.14080 3.13772 -0.00382 3.14139 0.00029 0.00035 -3.14129 3.13670 -0.00484 -0.00894 3.13271 3.13784 -0.00491 0.00020 3.14064 3.14127 -0.00078 0.00008 3.14121 -0.00077 -3.14022 3.14031 0.00086 -0.00105 3.14021 -3.14155 -0.00029 -3.14025 0.00202 0.00019 -3.14072 3.14142 -0.00011 0.00016 -3.14137 -3.14121 0.00003 -0.00032 3.14092 3.14107 -0.00024 -0.00016 -3.14147 0.00007 3.14138 -3.14159 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="173">-0.00002 0.00003 0.00003 0.00017 -0.00001 0.00002 0.00002 0.00002 -0.00013 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00008 0.00005 0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 -0.00001 -0.00004 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00005 -0.00002 -0.00002 0.00004 -0.00006 0.00003 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00006 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00004 -0.00004 0.00005 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="173">0.00000 -0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00012 0.00001 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00004 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00006 0.00001 0.00001 0.00001 -0.00002 0.00007 0.00015 -0.00007 -0.00009 0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00005 0.00001 0.00003 -0.00004 -0.00005 -0.00001 0.00006 0.00000 0.00003 -0.00003 -0.00001 0.00005 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00005 -0.00002 -0.00003 0.00002 0.00003 -0.00006 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00016 0.00021 0.00003 0.00008 0.00000 -0.00025 0.00012 -0.00012 0.00053 0.00056 0.00055 0.00040 0.00043 0.00042 -0.00091 0.00048 -0.00092 0.00047 -0.00037 -0.00012 -0.00035 -0.00011 0.00026 0.00031 0.00030 0.00025 0.00030 0.00028 -0.00055 -0.00038 0.00007 0.00024 0.00052 0.00057 -0.00014 -0.00009 -0.00007 -0.00012 -0.00025 -0.00030 -0.00030 -0.00024 -0.00054 -0.00049 -0.00020 -0.00016 0.00004 0.00009 0.00038 0.00042 0.00022 0.00026 0.00073 -0.00072 0.00093 -0.00052 -0.00011 -0.00009 -0.00015 -0.00013 0.00014 0.00001 0.00018 0.00005 -0.00003 0.00010 -0.00005 0.00008 -0.00015 -0.00006 -0.00002 0.00007 -0.00003 0.00005 -0.00012 -0.00004 0.00017 0.00009 0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="173">-0.00003 0.00013 0.00012 0.00023 -0.00006 0.00005 0.00002 0.00013 -0.00034 -0.00001 -0.00006 0.00001 -0.00003 0.00000 0.00005 -0.00003 0.00002 -0.00001 0.00009 -0.00011 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00010 0.00003 -0.00002 -0.00007 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00012 0.00006 0.00006 0.00002 -0.00001 -0.00001 -0.00009 -0.00012 0.00007 0.00006 -0.00005 0.00012 -0.00007 -0.00003 -0.00004 0.00007 -0.00013 0.00000 0.00012 0.00005 0.00000 -0.00004 -0.00009 -0.00002 0.00011 0.00001 0.00005 -0.00018 -0.00007 0.00018 0.00001 -0.00001 -0.00006 -0.00005 0.00008 0.00005 -0.00002 -0.00005 0.00001 0.00004 -0.00005 0.00003 0.00002 -0.00009 -0.00001 0.00010 -0.00004 -0.00006 0.00010 -0.00003 0.00006 -0.00003 -0.00004 0.00006 -0.00002 -0.00013 -0.00007 0.00008 0.00013 -0.00012 0.00007 -0.00032 -0.00013 0.00245 0.00250 0.00257 0.00266 0.00271 0.00278 -0.00021 0.00042 -0.00025 0.00038 -0.00008 -0.00027 -0.00004 -0.00023 -0.00025 -0.00031 -0.00022 -0.00029 -0.00035 -0.00026 0.00002 -0.00016 -0.00037 -0.00054 -0.00019 -0.00061 0.00022 -0.00021 -0.00022 -0.00027 0.00028 0.00073 -0.00019 -0.00068 0.00186 0.00136 0.00139 0.00163 -0.00060 -0.00037 0.00011 0.00016 0.00027 0.00032 0.00045 -0.00021 0.00025 -0.00041 0.00050 0.00048 0.00027 0.00025 -0.00052 -0.00048 -0.00028 -0.00024 0.00000 -0.00012 0.00002 -0.00010 0.00015 0.00005 0.00011 0.00001 0.00012 -0.00002 0.00022 0.00008 -0.00025 -0.00011 -0.00013 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="173">-0.00003 0.00010 0.00013 0.00020 -0.00005 0.00001 0.00001 0.00012 -0.00022 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00007 0.00000 0.00005 -0.00009 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00008 0.00000 0.00008 0.00003 0.00000 -0.00003 -0.00002 0.00004 0.00000 -0.00003 -0.00003 0.00010 -0.00007 -0.00003 0.00001 0.00002 -0.00011 0.00003 0.00008 0.00000 -0.00002 0.00002 -0.00009 0.00001 0.00007 0.00000 0.00010 -0.00018 -0.00011 0.00020 -0.00001 -0.00002 -0.00004 -0.00003 0.00003 0.00008 -0.00002 -0.00007 0.00004 0.00003 -0.00003 0.00005 -0.00001 -0.00004 -0.00003 0.00007 -0.00001 -0.00003 0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00005 -0.00003 0.00003 0.00014 0.00010 0.00021 -0.00012 -0.00018 -0.00020 -0.00026 0.00299 0.00306 0.00312 0.00306 0.00314 0.00320 -0.00112 0.00090 -0.00117 0.00085 -0.00045 -0.00039 -0.00040 -0.00034 0.00001 0.00000 0.00007 -0.00004 -0.00005 0.00003 -0.00053 -0.00053 -0.00030 -0.00030 0.00033 -0.00005 0.00007 -0.00030 -0.00029 -0.00039 0.00003 0.00043 -0.00048 -0.00092 0.00131 0.00088 0.00119 0.00147 -0.00056 -0.00028 0.00049 0.00058 0.00049 0.00058 0.00118 -0.00093 0.00118 -0.00093 0.00038 0.00039 0.00012 0.00012 -0.00038 -0.00047 -0.00010 -0.00019 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00009 0.00009 0.00009 0.00003 0.00010 0.00004 -0.00008 -0.00002 -0.00009 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="173">3.47035 3.44202 2.40166 2.38752 2.61405 2.68617 2.78900 2.72735 2.68927 2.79876 2.65754 2.62943 1.92684 2.62683 2.57878 2.61237 2.66228 1.93656 2.64316 2.70796 2.07785 2.08439 2.08432 2.07850 2.08313 2.08268 2.69109 2.68755 2.64795 2.65265 2.06346 2.66109 2.67237 2.06596 2.06423 2.08624 2.10951 2.08744 2.21567 2.05331 2.01421 1.86361 2.16579 2.25378 1.81718 2.23392 2.04983 1.99944 1.83443 2.27803 2.17072 2.20769 2.12169 1.95381 2.14105 2.20704 1.93510 1.95574 2.11464 2.21280 2.12678 2.11945 2.03695 1.87637 1.92258 1.92234 1.92139 1.92168 1.89958 1.87152 1.92225 1.92107 1.92894 1.93084 1.88953 2.07308 2.15302 2.05708 2.07148 2.07474 2.13697 2.07529 2.07252 2.13538 2.06137 2.07077 2.15104 2.08757 2.09496 2.10066 2.05843 2.11692 2.10784 3.14107 -0.00094 -0.00002 3.14115 -3.14059 0.00080 0.00051 -3.14128 -3.13985 1.04961 -1.04591 0.00224 -2.09148 2.09618 3.14159 -0.00004 -0.00021 3.14135 3.14106 -0.00033 -0.00033 3.14147 0.01599 -2.08375 2.11734 -3.12579 1.05766 -1.02443 0.00041 3.14157 -3.13810 0.00305 -0.00051 3.14075 3.13780 -0.00412 3.14111 -0.00010 0.00038 -3.14086 3.13622 -0.00575 -0.00763 3.13359 3.13904 -0.00343 -0.00036 3.14036 -3.14143 -0.00020 0.00057 -3.14139 0.00041 -3.14115 3.14149 -0.00006 -0.00067 3.14060 -3.14143 -0.00017 -3.14063 0.00155 0.00009 -3.14091 3.14140 -0.00013 0.00013 -3.14140 -3.14121 0.00002 -0.00022 3.14100 3.14117 -0.00021 -0.00006 -3.14143 -0.00002 3.14136 3.14151 -0.00030</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">0.000174 0.000027 0.005245 0.000904</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.967228e-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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 15 15 15 16 16 16 17 17 18 19 19 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">18 20 12 14 11 14 15 12 14 16 10 13 23 11 13 13 17 27 11 12 24 25 26 28 29 30 18 19 21 20 31 22 22 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8364 1.8214 1.2708 1.2633 1.3833 1.4215 1.4759 1.4432 1.4232 1.481 1.4063 1.3914 1.0196 1.3901 1.3646 1.3824 1.4088 1.0248 1.3987 1.433 1.0996 1.103 1.103 1.0999 1.1023 1.1021 1.4241 1.4222 1.4012 1.4037 1.0919 1.4082 1.4142 1.0933 1.0923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 11 14 12 12 14 10 10 13 11 13 13 17 7 7 11 5 5 8 3 3 6 7 7 8 4 4 5 5 5 5 24 24 25 6 6 6 28 28 29 9 9 18 1 1 17 17 17 20 2 2 19 18 18 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">14 15 15 14 16 16 13 23 23 13 17 27 27 11 12 12 8 10 10 6 10 10 8 9 9 5 6 6 24 25 26 25 26 26 28 29 30 29 30 30 18 19 19 17 21 21 20 31 31 19 22 22 22 32 32 21 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">119.5334 120.8648 119.6018 126.953 117.6457 115.4012 106.7754 124.0902 129.1341 104.118 127.9919 117.4463 114.5614 105.1067 130.5162 124.3772 126.4927 121.5633 111.944 122.6794 126.4521 110.8684 112.056 121.1608 126.7832 121.8607 121.4347 116.7046 107.5083 110.1497 110.152 110.0939 110.0926 108.8381 107.2309 110.1391 110.071 110.5183 110.6246 108.2636 118.7831 123.3567 117.8601 118.6889 118.8709 122.4402 118.9076 118.7485 122.3438 118.1086 118.6482 123.2431 119.6084 120.0304 120.3612 117.9405 121.2879 120.7716</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">14 14 15 15 11 11 15 15 11 11 11 14 14 14 14 14 16 16 12 12 16 16 12 12 12 14 14 14 13 13 23 23 10 10 23 23 13 13 11 11 17 17 27 27 13 13 27 27 7 7 12 12 7 7 11 11 9 9 19 19 9 9 18 18 1 1 17 17 17 17 31 31 2 2 19 19 18 18 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">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 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">11 11 11 11 14 14 14 14 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 10 10 10 10 13 13 13 13 11 11 13 13 13 13 13 13 17 17 17 17 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">8 10 8 10 4 6 4 6 24 25 26 24 25 26 3 10 3 10 4 5 4 5 28 29 30 28 29 30 11 12 11 12 8 9 8 9 5 10 7 9 7 8 7 8 18 19 18 19 5 8 5 8 3 6 3 6 1 21 1 21 20 31 20 31 22 32 22 32 2 22 2 22 21 33 21 33 20 33 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">179.9686 -0.0616 -0.0072 179.9626 -179.9353 0.0565 0.0408 -179.9674 -180.0711 59.9628 -60.1053 -0.0469 -120.0129 119.9189 180.0638 -0.0536 0.055 179.9376 179.9952 0.0034 0.0038 180.012 0.9153 -119.3903 121.3105 -179.0925 60.6019 -58.6973 0.0541 180.0291 -179.7832 0.1918 -0.048 179.9546 179.7784 -0.219 179.9886 0.0163 0.02 -179.9828 179.7199 -0.2771 -0.5121 179.4909 179.7851 -0.2811 0.0114 179.9452 -180.0187 -0.0448 0.0044 -180.0218 -0.044 -179.9212 179.9267 0.0495 -0.0602 179.9207 -179.9977 -0.0167 -179.9232 0.1156 0.0111 -179.95 179.9901 -0.0064 0.0092 -179.9874 -179.9779 0.0015 -0.0182 179.9612 179.9702 -0.0137 -0.0091 -179.993 0.0038 179.9877 180.0003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.10443"
                                 y3="-2.932681"
                                 z3="0.389393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.999865"
                                 y3="3.231287"
                                 z3="-0.295556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.769351"
                                 y3="-2.475156"
                                 z3="-0.404573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.611922"
                                 y3="2.01787"
                                 z3="0.291862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.398077"
                                 y3="1.394721"
                                 z3="0.216704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.197334"
                                 y3="-0.234743"
                                 z3="-0.059485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.766575"
                                 y3="-1.76471"
                                 z3="-0.261698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.093456"
                                 y3="0.419103"
                                 z3="0.092466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.632198"
                                 y3="-1.364961"
                                 z3="-0.176692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.930356"
                                 y3="-0.970629"
                                 z3="-0.15013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.487458"
                                 y3="0.358684"
                                 z3="0.063746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.314741"
                                 y3="-1.363947"
                                 z3="-0.226301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.32014"
                                 y3="-0.88555"
                                 z3="-0.10808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.806626"
                                 y3="1.117735"
                                 z3="0.157706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.92906"
                                 y3="2.78393"
                                 z3="0.438854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.666532"
                                 y3="-0.474635"
                                 z3="-0.114514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.805361"
                                 y3="-0.570085"
                                 z3="-0.052856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.039953"
                                 y3="-1.223347"
                                 z3="0.188133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.804874"
                                 y3="0.828513"
                                 z3="-0.203373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.012367"
                                 y3="1.518187"
                                 z3="-0.109314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.236635"
                                 y3="-0.50957"
                                 z3="0.273504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.232793"
                                 y3="0.878344"
                                 z3="0.125517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.780612"
                                 y3="-2.757025"
                                 z3="-0.422302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.794118"
                                 y3="3.454435"
                                 z3="0.608411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.264444"
                                 y3="2.826947"
                                 z3="1.320511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.366687"
                                 y3="3.143925"
                                 z3="-0.44096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.747573"
                                 y3="-2.383258"
                                 z3="-0.188989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.866216"
                                 y3="-1.551308"
                                 z3="-0.275509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.143652"
                                 y3="-0.15996"
                                 z3="0.829795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.119707"
                                 y3="0.100082"
                                 z3="-0.940709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.872993"
                                 y3="1.380714"
                                 z3="-0.386759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.174313"
                                 y3="-1.039581"
                                 z3="0.459433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.159029"
                                 y3="1.448568"
                                 z3="0.192765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H11Cl2N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">329.0773999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11Cl2N5O2/c1-19-10-9(11(21)20(2)13(19)22)17-12(18-10)16-8-5-6(14)3-4-7(8)15/h3-5,16-17H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,22,21,19,20,18,17,10,11,12,13,14,2,1,9,7,8,5,6,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,21.1,22.1/rA:33ClClO1O1NNNN2NC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s7;s5s8s10;s3s6s10;s7s8s9;s4s5s6;s5;s6;s9;s1s17;s17;s2s19;s18;s20s21;s7;s15;s15;s15;s9;s16;s16;s16;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.202789 0.000000 7.926925 9.640337 0.000000 10.024583 8.716669 4.624092 0.000000 7.812735 6.676005 4.152388 2.301103 0.000000 8.740689 8.902986 2.306882 2.317238 2.443104 0.000000 5.051214 6.905077 3.088982 5.422272 3.587851 3.761887 0.000000 5.380044 4.981387 4.704890 4.797119 2.505702 4.158415 2.312479 0.000000 2.981632 5.171602 5.519166 7.117030 4.900380 5.939240 2.433339 2.496640 0.000000 6.368624 7.269441 2.389612 4.039465 2.438895 2.385149 1.413293 2.316119 3.584410 0.000000 6.496795 6.204165 3.668379 3.545026 1.387802 2.776827 2.265919 1.395606 3.572256 1.417383 0.000000 7.608160 8.638543 1.213770 3.658942 2.940540 1.442879 2.579731 3.695613 4.947188 1.441188 2.527953 0.000000 4.331175 5.524841 4.397578 5.737163 3.562839 4.564371 1.406226 1.383257 1.398585 2.252496 2.201148 3.668133 0.000000 8.890689 8.100238 3.636814 1.215213 1.436737 1.424437 4.210261 3.778885 5.988022 2.824255 2.442033 2.558937 4.594996 0.000000 8.311744 5.990963 5.635248 2.793958 1.482980 3.808647 4.746817 3.013608 5.502250 3.800476 2.493499 4.423508 4.338562 2.525966 0.000000 10.087993 10.354027 2.772276 2.736773 3.779814 1.489671 5.069076 5.648078 7.353095 3.769123 4.265074 2.516802 6.000761 2.463533 4.989304 0.000000 2.732220 3.992014 6.854184 7.863360 5.568563 7.010723 3.772197 3.066391 1.422489 4.753621 4.393689 6.173812 2.505772 6.827257 5.822881 8.472655 0.000000 1.722349 4.480996 7.931176 9.239653 6.950059 8.300093 4.857791 4.448805 2.439352 5.985222 5.750701 7.367703 3.746846 8.188430 7.193764 9.740021 1.417408 0.000000 4.023282 2.685112 7.360377 7.527861 5.250500 7.083935 4.414007 2.942015 2.487410 5.065782 4.326223 6.500546 3.020099 6.627666 5.162000 8.571512 1.406674 2.426690 0.000000 4.479666 1.723239 8.751520 8.648063 6.419916 8.394905 5.799907 4.255171 3.739290 6.442967 5.623386 7.874446 4.405734 7.833793 6.099438 9.881926 2.412661 2.757761 1.393749 0.000000 2.677085 3.980884 9.242895 10.167712 7.868823 9.443844 6.156326 5.413417 3.731801 7.194289 6.783162 8.608472 4.945593 9.189238 7.888071 10.910125 2.453827 1.395999 2.816263 2.399412 0.000000 3.983308 2.689564 9.621099 9.911842 7.648865 9.497394 6.567198 5.346113 4.253003 7.403066 6.740596 8.843754 5.224945 9.042646 7.417653 10.985602 2.832347 2.417415 2.450600 1.397850 1.395787 0.000000 4.955133 7.663479 3.002054 6.163488 4.501279 4.262339 1.005326 3.290130 2.796394 2.141775 3.231643 2.898429 2.193812 4.950448 5.723871 5.401505 4.216444 5.095355 5.075404 6.430245 6.460841 7.048195 0.000000 9.403892 6.857489 6.094035 2.338447 2.133707 4.003141 5.666348 4.095487 6.590542 4.571943 3.404070 4.917784 5.389567 2.586208 1.107543 4.920465 6.927352 8.292334 6.237241 7.112835 8.962058 8.443976 6.610508 0.000000 7.928752 5.521604 6.112509 3.594208 2.134194 4.458719 4.882066 2.945678 5.310767 4.126476 2.778762 4.915276 4.281870 3.276616 1.104936 5.686662 5.476247 6.769327 4.782814 5.621564 7.381910 6.887609 5.869603 1.800203 0.000000 8.218744 5.369232 6.111317 3.512347 2.134479 4.424193 4.948431 3.054556 5.421550 4.163155 2.833175 4.915476 4.380966 3.227561 1.104506 5.629317 5.599150 6.978580 4.776976 5.629142 7.580392 7.000492 5.930012 1.798654 1.792682 0.000000 2.488205 6.050396 5.521899 7.748827 5.623533 6.322563 2.590141 3.364793 1.024886 3.940075 4.248240 5.164050 2.070565 6.574669 6.372727 7.656196 2.103579 2.596656 3.381356 4.511864 3.987250 4.783693 2.566292 7.439184 6.204601 6.349162 0.000000 10.087818 10.964177 2.294994 3.825467 4.577046 2.136627 5.104123 6.110866 7.501380 3.980440 4.789226 2.558818 6.224329 3.399026 5.899644 1.106805 8.729755 9.922435 8.992027 10.345812 11.165121 11.368906 5.228639 5.939408 6.549252 6.505255 7.659596 0.000000 10.625682 10.754437 3.538517 2.716342 4.101493 2.141160 5.716602 6.122405 7.932773 4.401057 4.747206 3.250794 6.571659 2.746980 5.155784 1.103804 9.001784 10.259061 9.062044 10.336480 11.399238 11.445418 6.088899 4.932772 5.741871 5.945576 8.261501 1.798476 0.000000 10.747083 10.612559 3.527530 2.733232 4.106851 2.141070 5.709162 6.122493 7.926040 4.395691 4.746950 3.243701 6.567828 2.755445 5.164083 1.103751 8.994123 10.307494 8.984566 10.264559 11.437329 11.428989 6.077643 4.971016 6.010199 5.666209 8.284090 1.798287 1.789659 0.000000 4.918038 2.820731 6.834040 6.551383 4.313514 6.290126 4.108120 2.240820 2.764207 4.477753 3.541205 5.871243 2.761334 5.711714 4.135971 7.769226 2.187788 3.436182 1.098617 2.161665 3.914487 3.435558 4.915665 5.203134 3.853553 3.688818 3.771250 8.276744 8.253501 8.113577 0.000000 2.805913 4.851654 10.083840 11.212446 8.914629 10.415762 7.015823 6.445724 4.597971 8.127852 7.798362 9.519327 5.883633 10.215880 8.960151 11.868201 3.439870 2.159367 3.909246 3.397008 1.093033 2.162498 7.217898 10.032504 8.427728 8.670589 4.671397 12.073787 12.354884 12.425866 5.007517 0.000000 4.843076 2.842276 10.692294 10.786441 8.557309 10.495305 7.648247 6.337462 5.342719 8.450340 7.724847 9.891318 6.295335 9.971207 8.201276 11.984866 3.922038 3.410225 3.433912 2.168930 2.166018 1.089766 8.137809 9.184504 7.634114 7.740300 5.855730 12.402623 12.423733 12.404456 4.325570 2.502445 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4107478 0.1172686 0.0920477</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-14.07715 -14.06645 -14.05408 -14.02086 -10.04137 -10.04124 -10.01858 -9.99401 -9.98943 -9.97948 -9.97300 -9.95697 -9.93632 -9.93567 -9.92744 -9.92617 -9.92551 -9.21889 -9.19558 -7.04394 -7.03076 -7.03041 -7.02093 -7.00748 -7.00682 -1.00497 -0.98647 -0.97334 -0.91118 -0.89252 -0.85881 -0.85049 -0.83549 -0.82994 -0.77316 -0.72975 -0.70699 -0.67493 -0.66134 -0.65206 -0.61897 -0.60551 -0.59085 -0.58010 -0.56632 -0.55059 -0.51457 -0.49717 -0.49190 -0.46711 -0.46182 -0.45393 -0.44504 -0.42880 -0.42527 -0.42254 -0.40880 -0.40810 -0.40592 -0.39490 -0.38466 -0.37429 -0.36697 -0.36273 -0.35505 -0.35380 -0.35198 -0.34754 -0.34408 -0.33122 -0.30547 -0.30180 -0.28641 -0.28018 -0.26181 -0.25918 -0.24680 -0.23579 -0.23247 -0.21980 -0.21970 -0.18665</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.07472 -0.05874 -0.04757 -0.02185 -0.00793 -0.00351 0.01733 0.02406 0.05450 0.06135 0.07715 0.08070 0.08243 0.08702 0.10175 0.11059 0.11687 0.12864 0.13744 0.13953 0.15034 0.15531 0.15892 0.16793 0.17685 0.18142 0.18158 0.18872 0.19299 0.19387 0.20143 0.20919 0.22512 0.23207 0.23672 0.24184 0.24428 0.26065 0.26440 0.26757 0.27556 0.29150 0.29366 0.29609 0.30551 0.31165 0.32100 0.32221 0.32656 0.33270 0.33606 0.33906 0.34877 0.35279 0.35542 0.35714 0.36722 0.36943 0.37909 0.38149 0.38226 0.38857 0.39247 0.40944 0.41094 0.42682 0.43098 0.44692 0.46528 0.46701 0.47714 0.48173 0.49895 0.50723 0.51487 0.53016 0.53320 0.54377 0.56737 0.57401 0.58521 0.60212 0.61062 0.61860 0.62266 0.63803 0.64462 0.65977 0.68022 0.68331 0.68618 0.70090 0.70155 0.71714 0.74272 0.75721 0.76592 0.78054 0.78767 0.79277 0.81142 0.81898 0.81909 0.83621 0.85299 0.86028 0.87975 0.88563 0.89731 0.90350 0.93113 0.94220 0.95155 0.97392 0.98641 1.00435 1.02284 1.04131 1.04705 1.06096 1.07914 1.08884 1.10885 1.12128 1.13191 1.14438 1.15479 1.16711 1.18286 1.20736 1.20968 1.27555 1.31891 1.38998 1.41993 1.42527 1.44659 1.46214 1.52575 1.67273 1.71146 5.84576 5.86411 5.87626 5.89334 5.89858 5.90759 8.84139 8.89277 22.24543 22.35643 22.39526 22.44573 22.50905 22.54685 22.55515 22.56207 22.58752 22.63681 22.67238 22.68542 22.77339 31.44215 31.47936 31.48149 31.49943 31.55513 41.54951 41.56379 217.75823 217.81543</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </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>
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                           <atom elementType="N"
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                                 x3="2.402539"
                                 y3="1.393608"
                                 z3="0.090516">
                              <property dictRef="g:atomicType">
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                           <atom elementType="N"
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                                 y3="-0.232186"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                           <atom elementType="C"
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                                 z3="-0.075664">
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                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
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                                 y3="-1.382083"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-0.295426"
                                 y3="-0.867886"
                                 z3="-0.044686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.799331"
                                 y3="1.131895"
                                 z3="0.058657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.923858"
                                 y3="2.785807"
                                 z3="0.194611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.653508"
                                 y3="-0.471795"
                                 z3="-0.073927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.78346"
                                 y3="-0.551211"
                                 z3="0.007258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.039012"
                                 y3="-1.22194"
                                 z3="-0.034501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.790723"
                                 y3="0.866372"
                                 z3="0.121186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.02295"
                                 y3="1.535529"
                                 z3="0.187059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.259647"
                                 y3="-0.537092"
                                 z3="0.032627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.264616"
                                 y3="0.872496"
                                 z3="0.146058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.758718"
                                 y3="-2.774416"
                                 z3="-0.188146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.808455"
                                 y3="3.437704"
                                 z3="0.233787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.319114"
                                 y3="2.912346"
                                 z3="1.108322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.303673"
                                 y3="3.040878"
                                 z3="-0.681116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.754367"
                                 y3="-2.326982"
                                 z3="-0.143231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.80376"
                                 y3="-1.557117"
                                 z3="-0.170291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.118874"
                                 y3="-0.098088"
                                 z3="0.852863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.106225"
                                 y3="0.060001"
                                 z3="-0.926494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.836131"
                                 y3="1.395538"
                                 z3="0.153641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.200981"
                                 y3="-1.091948"
                                 z3="-0.002661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.20509"
                                 y3="1.425544"
                                 z3="0.199619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H11Cl2N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">329.0773999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11Cl2N5O2/c1-19-10-9(11(21)20(2)13(19)22)17-12(18-10)16-8-5-6(14)3-4-7(8)15/h3-5,16-17H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,22,21,19,20,18,17,10,11,12,13,14,2,1,9,7,8,5,6,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,21.1,22.1/rA:33ClClO1O1NNNN2NC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s7;s5s8s10;s3s6s10;s7s8s9;s4s5s6;s5;s6;s9;s1s17;s17;s2s19;s18;s20s21;s7;s15;s15;s15;s9;s16;s16;s16;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.424221 0.000000 7.835440 9.785168 0.000000 10.104077 8.758426 4.727300 0.000000 7.845787 6.705995 4.202210 2.347829 0.000000 8.718394 8.955822 2.382934 2.344546 2.421642 0.000000 4.999427 7.009744 3.102094 5.449599 3.553830 3.745516 0.000000 5.443012 5.067347 4.724312 4.816680 2.476483 4.123954 2.285665 0.000000 3.007634 5.265241 5.513659 7.112020 4.838603 5.895768 2.416148 2.456093 0.000000 6.349946 7.377047 2.415104 4.079533 2.428038 2.368508 1.406313 2.311197 3.565294 0.000000 6.520964 6.292595 3.688511 3.585618 1.383319 2.743756 2.226937 1.390050 3.526533 1.398672 0.000000 7.566571 8.737200 1.270838 3.698474 2.931909 1.443186 2.578732 3.680934 4.927028 1.433041 2.504667 0.000000 4.351353 5.631713 4.405428 5.752818 3.523017 4.532521 1.391432 1.364611 1.382410 2.245739 2.172503 3.655950 0.000000 8.903675 8.120104 3.712241 1.263318 1.421456 1.423216 4.188360 3.743622 5.932420 2.816480 2.423352 2.564733 4.558162 0.000000 8.365844 5.959181 5.678079 2.825175 1.475869 3.782950 4.697205 2.970908 5.416088 3.781071 2.487267 4.407721 4.281584 2.504258 0.000000 10.047365 10.397200 2.826972 2.729775 3.751742 1.481044 5.047981 5.604997 7.305379 3.741924 4.223717 2.501964 5.962177 2.455071 4.959271 0.000000 2.812738 4.102428 6.855528 7.883015 5.539300 6.983229 3.756673 3.066751 1.408779 4.751095 4.384411 6.164437 2.508644 6.794750 5.773183 8.437732 0.000000 1.836445 4.587779 7.920965 9.292896 6.953438 8.290604 4.841567 4.477381 2.438170 5.990837 5.764301 7.364666 3.760306 8.184671 7.188210 9.721585 1.424090 0.000000 4.129154 2.774369 7.408796 7.539331 5.220047 7.070816 4.431112 2.946997 2.492091 5.090622 4.333547 6.518882 3.043300 6.595698 5.090864 8.551830 1.422173 2.437932 0.000000 4.602841 1.821382 8.812409 8.692492 6.427781 8.406435 5.824821 4.293184 3.748906 6.485770 5.662704 7.910440 4.441233 7.833741 6.076824 9.885914 2.433752 2.766403 1.403742 0.000000 2.796601 4.095955 9.253423 10.248165 7.901902 9.457164 6.155813 5.468008 3.740190 7.221414 6.825686 8.625897 4.975831 9.211476 7.916480 10.913871 2.476357 1.401240 2.841328 2.418476 0.000000 4.119766 2.785644 9.669679 9.988976 7.685044 9.523096 6.589984 5.406360 4.271366 7.450438 6.796214 8.882996 5.268602 9.068079 7.438903 11.002770 2.863973 2.433387 2.474025 1.408200 1.414154 0.000000 4.822938 7.778354 3.012616 6.216301 4.489123 4.274734 1.019650 3.273371 2.778093 2.150547 3.209914 2.919119 2.183267 4.956360 5.693868 5.410552 4.186627 5.044998 5.094071 6.448314 6.424568 7.049270 0.000000 9.456085 6.816576 6.099882 2.304932 2.088929 3.931909 5.590894 4.038319 6.492409 4.516941 3.366261 4.859988 5.315048 2.515803 1.099553 4.844915 6.872575 8.286862 6.162404 7.091443 8.996319 8.471273 6.555142 0.000000 8.132379 5.400092 6.145933 3.580957 2.125160 4.412436 4.858945 2.955658 5.272223 4.121826 2.798742 4.895292 4.269230 3.228511 1.102994 5.624687 5.480847 6.863518 4.695871 5.593031 7.505721 6.959342 5.859534 1.805257 0.000000 8.130584 5.415218 6.145693 3.580387 2.125187 4.411784 4.860133 2.957637 5.274045 4.122178 2.799723 4.894779 4.270902 3.227970 1.102991 5.623932 5.484672 6.865422 4.704917 5.602921 7.509226 6.966241 5.861539 1.805239 1.794115 0.000000 2.413739 6.126971 5.524489 7.770517 5.583663 6.305627 2.590068 3.338899 1.024785 3.937553 4.217794 5.165031 2.065715 6.545850 6.307463 7.636958 2.057921 2.540186 3.367709 4.491609 3.939749 4.758382 2.553000 7.361596 6.201873 6.201197 0.000000 9.972703 10.981386 2.277655 3.807437 4.510333 2.090066 5.035866 6.021960 7.411284 3.900019 4.698315 2.487037 6.139290 3.361687 5.835048 1.099902 8.647758 9.849414 8.934394 10.308074 11.112183 11.336315 5.189854 5.838097 6.459335 6.453936 7.597283 0.000000 10.645640 10.709729 3.574955 2.710946 4.076454 2.129056 5.681899 6.073525 7.870889 4.365100 4.703636 3.225857 6.522379 2.742973 5.133060 1.102344 8.953878 10.258319 8.991466 10.294105 11.416491 11.446635 6.080930 4.883027 5.671479 5.949148 8.243064 1.809670 0.000000 10.654452 10.709324 3.594803 2.684231 4.065724 2.128017 5.692769 6.073110 7.878345 4.372190 4.702219 3.236788 6.528376 2.727864 5.116551 1.102103 8.959463 10.264739 8.994641 10.296474 11.421887 11.450177 6.097123 4.861113 5.932351 5.657769 8.252278 1.810635 1.786411 0.000000 4.982496 2.927109 6.872154 6.523625 4.239141 6.247416 4.100867 2.187254 2.730799 4.475961 3.510860 5.866024 2.745213 5.642425 4.008996 7.722267 2.169952 3.426262 1.091932 2.191550 3.933213 3.468160 4.923268 5.074353 3.628732 3.641749 3.735234 8.197014 8.124158 8.125969 0.000000 2.911271 4.966538 10.076542 11.303631 8.955848 10.428855 7.005742 6.503769 4.604014 8.149019 7.842269 9.529536 5.909953 10.244777 9.004938 11.870912 3.460049 2.166107 3.934490 3.418105 1.093260 2.181269 7.162577 10.086803 8.591884 8.594206 4.617082 12.014919 12.389451 12.395474 5.026323 0.000000 4.981474 2.925295 10.748268 10.877344 8.608379 10.531510 7.675481 6.407593 5.363691 8.505636 7.792722 9.938643 6.343787 10.009722 8.241974 12.012538 3.956275 3.428685 3.460740 2.184946 2.184877 1.092347 8.141538 9.235473 7.723339 7.730881 5.831632 12.379240 12.434962 12.437898 4.369303 2.525608 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3951088 0.1178724 0.0908940</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= 244 244 244 244 244 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 13203 NPrTT= 66923 LenC2= 10681 LenP2D= 33412.</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= 258 RedAO= T EigKep= 5.22D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 242 242 243 243 243 MxSgAt= 33 MxSgA2= 33.</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">-1844.56023333115</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1844.21771073882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.342522592330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1844.87110697523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.653396236405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1844.94039301941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069286044179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1844.99778195412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057388934712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.00814060469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010358650572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.00952616137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001385556679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.00957722133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051059958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.00961131183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034090503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.00964891302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037601184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.00964618300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002730013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.00964969866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003515656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.00964961607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000082590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.00964974384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.00964974895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.00964974927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.00964974926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.00964974928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1845.00964975</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.838827199821e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.264181954891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.619943391059e+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=567072430.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221404 IEndB=      221404 NGot=   939524096 MDV=   381138527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138527 LenY=   381071522</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=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.40224956e+00 -7.90686451e-01 -3.76495574e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001384573 -0.050050557 0.004950525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715189 0.045586012 -0.005009988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023035409 -0.077740483 -0.012372759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048089458 0.047539227 0.006961479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005187396 -0.001716626 0.000360090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000236051 0.007430447 0.001155101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001893561 0.030458443 0.004922629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003401938 -0.010710924 -0.003298263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009524519 0.013590857 0.004586134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021180 0.009127530 0.001698754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001504658 -0.021850106 -0.003180092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023337610 0.064265992 0.010404641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006280435 -0.000708268 -0.001499295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043688227 -0.039101636 -0.005641655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001058407 0.002261896 0.000928941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001087457 -0.001727595 -0.000184971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009266235 -0.013134217 -0.002535005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000268656 0.034432234 -0.003941868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010522123 0.007041073 -0.002518946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001821910 -0.026610953 0.003091147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006250767 -0.003244834 0.000984944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007938461 0.003803119 0.000800468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001521533 -0.012625718 -0.002219495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001198252 -0.007088981 -0.001620871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000343173 -0.001590607 -0.000961121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013602 -0.000943116 -0.000011530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003122175 0.002434387 0.000661757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006453089 0.003761668 0.000580447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001416049 0.001330919 -0.000476437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001265491 0.001140212 0.000806415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002327267 -0.005908839 0.002237995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000141661 -0.000720727 0.000173508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001778864 0.001270171 0.000167321</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077740483</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017168060</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03119515043</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03126747150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072321066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131033929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042867785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03130937669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000962593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131076899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001392295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131088136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131098658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131098799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131098829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131098832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131098834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1845.03131099</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.838270402685e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.240222334655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.608098793569e+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=567072430.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221404 IEndB=      221404 NGot=   939524096 MDV=   381138527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138527 LenY=   381071522</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=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-100.738382 -100.713797 -18.749375 -18.748413 -14.087728 -14.082083 -14.073849 -14.062750 -14.024473 -10.045382 -10.044837 -10.023633 -9.998694 -9.997493 -9.992346 -9.985655 -9.963448 -9.946679 -9.938006 -9.937795 -9.933280 -9.925281 -9.217281 -9.192800 -7.042734 -7.029655 -7.028953 -7.018667 -7.004817 -7.004385 -0.996101 -0.981165 -0.955693 -0.918994 -0.897757 -0.862902 -0.839133 -0.835733 -0.811354 -0.767500 -0.739368 -0.712231 -0.683690 -0.670306 -0.659000 -0.626882 -0.611833 -0.597039 -0.584713 -0.570223 -0.555233 -0.517178 -0.500634 -0.496933 -0.470208 -0.465844 -0.461199 -0.444076 -0.433080 -0.431747 -0.420571 -0.411017 -0.409064 -0.408760 -0.394734 -0.384225 -0.372320 -0.368507 -0.359011 -0.358003 -0.351310 -0.350159 -0.346852 -0.338343 -0.329491 -0.308059 -0.304402 -0.287486 -0.279525 -0.266490 -0.264922 -0.242301 -0.240766 -0.235469 -0.227085 -0.218415 -0.193272 -0.081969 -0.067136 -0.054664 -0.050790 -0.032638 -0.025816 -0.004722 0.018418 0.053492 0.062551 0.071144 0.074958 0.078534 0.082708 0.097043 0.106568 0.113438 0.128521 0.133387 0.141275 0.143660 0.148074 0.156041 0.165731 0.175857 0.176861 0.181435 0.185293 0.188298 0.189404 0.198721 0.207832 0.225059 0.229507 0.232579 0.237098 0.243413 0.254759 0.260651 0.266980 0.272668 0.283114 0.289955 0.292861 0.302952 0.307713 0.315532 0.318173 0.319390 0.329273 0.332272 0.339277 0.346274 0.350479 0.354456 0.354964 0.365041 0.368371 0.371381 0.378293 0.380529 0.384243 0.386262 0.404928 0.410238 0.425719 0.431676 0.438402 0.462280 0.463177 0.472775 0.473060 0.479022 0.496929 0.504631 0.514376 0.529361 0.540927 0.556446 0.575077 0.577884 0.587573 0.606853 0.608428 0.625747 0.630395 0.630462 0.668678 0.677435 0.682424 0.682757 0.692247 0.701435 0.714997 0.744786 0.760522 0.761755 0.769855 0.780517 0.789082 0.807830 0.814191 0.814840 0.827343 0.840898 0.857170 0.874888 0.883027 0.889880 0.902578 0.922219 0.934831 0.949764 0.971113 0.981026 1.007421 1.019215 1.042618 1.047994 1.060059 1.082032 1.091501 1.114469 1.121256 1.130824 1.147805 1.154589 1.169481 1.188118 1.212671 1.221036 1.269017 1.340586 1.391880 1.419214 1.426315 1.464669 1.472808 1.530269 1.673917 1.709532 5.844278 5.864558 5.879569 5.892494 5.901886 5.906216 8.802049 8.838007 22.236346 22.349535 22.387796 22.445547 22.503113 22.547555 22.553293 22.558584 22.581850 22.622369 22.660014 22.689384 22.751977 31.436667 31.473814 31.474386 31.496158 31.554291 41.546814 41.558421 217.705657 217.744098</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">137.016866 137.016871 29.117729 29.117487 22.044542 22.044971 22.044983 22.045808 22.046106 15.959015 15.956945 15.956391 15.956401 15.952639 15.955259 15.956084 15.951498 15.954885 15.954892 15.957087 15.952984 15.957001 21.398330 21.398127 20.479810 20.496629 20.498247 20.478960 20.497585 20.497720 1.914659 2.137362 2.524535 1.968105 2.149558 2.199960 2.102013 1.971828 2.496123 2.563360 1.810915 1.701966 2.049557 1.914394 1.714224 1.774616 1.670676 1.568348 1.705656 1.768266 1.588319 1.772520 1.684043 1.658142 1.727902 1.578462 1.128031 1.538293 1.656973 1.214311 1.535066 1.758067 1.117169 1.888142 1.149502 1.895770 2.010424 1.648891 1.259101 1.501484 1.810251 1.414942 1.694062 1.539904 1.739682 2.371561 1.677996 2.040182 2.408039 1.990705 1.523572 2.352815 1.734257 2.047070 1.812062 2.446488 1.853028 1.847088 1.609095 1.852459 2.660580 2.235557 2.751104 2.154108 1.454737 1.629231 1.929329 2.258908 1.906898 2.112886 1.613375 1.616809 1.647497 1.539872 1.576266 1.509779 1.958819 1.807109 1.901012 1.932516 0.841983 0.977490 1.424982 1.306754 1.486489 1.491236 1.726774 1.527601 1.953044 1.789676 1.211719 1.268557 1.286137 1.980408 1.618170 1.276140 1.823460 1.760699 1.862756 1.899220 1.303293 2.041810 2.146221 1.569967 1.469444 1.942367 1.973500 1.361720 2.329373 2.271823 1.828613 2.136277 1.389535 1.508079 2.467561 2.288762 1.881685 1.427879 2.000852 2.201119 1.570092 2.611702 1.768006 2.547844 2.823157 1.555615 2.972926 1.613696 1.804335 2.786754 2.801280 2.479384 2.490176 3.495118 2.003354 2.740192 2.196311 2.551695 3.273569 2.232460 2.254195 2.552446 2.913354 2.358903 2.679031 3.117936 2.853448 2.719513 2.546901 2.640199 2.721077 2.700076 2.566466 2.663843 2.948032 2.656727 2.963734 2.748381 2.530410 2.680726 2.916591 2.785010 2.895915 2.912080 2.734672 2.894688 2.717509 3.017849 2.889172 2.778007 2.695693 2.877016 2.840050 2.787985 2.877846 2.969920 2.543670 2.541060 2.966749 2.876323 2.676200 2.841982 2.784502 2.782434 3.369077 3.102500 2.992848 3.516786 2.949763 3.029828 3.721432 3.741888 3.885109 3.742686 3.584783 4.308954 5.187908 5.196609 16.516782 16.518635 16.579789 16.517167 16.575133 16.518597 34.867269 34.881360 57.407396 57.399020 57.405229 57.396260 57.405979 57.393109 57.405945 57.397776 57.399950 57.394442 57.398436 57.396292 57.384290 80.073014 80.073838 80.071668 80.071638 80.070283 105.844566 105.842899 561.936766 561.988158</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.838270402685D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3736.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T13:57:25.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.004769 -0.003413 -0.235894 -0.227470 -0.188276 -0.232394 -0.462009 -0.151846 -0.451596 0.102056 0.144287 0.145517 0.212694 0.212335 -0.619190 -0.604882 0.687355 -0.497088 -0.239516 -0.179030 -0.178225 -0.253803 0.330541 0.272999 0.247728 0.244207 0.312770 0.269515 0.249351 0.248944 0.329236 0.257124 0.262744</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="82">-14.08208 -14.07385 -14.06275 -14.02447 -10.04538 -10.04484 -10.02363 -9.99869 -9.99749 -9.99235 -9.98566 -9.96345 -9.94668 -9.93801 -9.93779 -9.93328 -9.92528 -9.21728 -9.19280 -7.04273 -7.02966 -7.02895 -7.01867 -7.00482 -7.00439 -0.99610 -0.98117 -0.95569 -0.91899 -0.89776 -0.86290 -0.83913 -0.83573 -0.81135 -0.76750 -0.73937 -0.71223 -0.68369 -0.67031 -0.65900 -0.62688 -0.61183 -0.59704 -0.58471 -0.57022 -0.55523 -0.51718 -0.50063 -0.49693 -0.47021 -0.46584 -0.46120 -0.44408 -0.43308 -0.43175 -0.42057 -0.41102 -0.40906 -0.40876 -0.39473 -0.38422 -0.37232 -0.36851 -0.35901 -0.35800 -0.35131 -0.35016 -0.34685 -0.33834 -0.32949 -0.30806 -0.30440 -0.28749 -0.27952 -0.26649 -0.26492 -0.24230 -0.24077 -0.23547 -0.22709 -0.21841 -0.19327</array>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.061088 -0.048189 -0.271635 -0.264458 -0.168674 -0.218316 -0.451075 -0.149584 -0.424237 0.131099 0.138208 0.132083 0.201330 0.212651 -0.616748 -0.598387 0.646409 -0.427927 -0.230380 -0.128288 -0.201636 -0.266452 0.337786 0.275890 0.246457 0.246521 0.314196 0.268406 0.250391 0.250932 0.348643 0.260938 0.265136</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.55169135e+00 -7.54952369e-01 -4.12402374e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9440 -1.9189 -0.1048</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3873</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.0478 -146.2669 -143.0201</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9227 0.3327 -0.3489</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9362 -1.1553 2.0915 4.9227 0.3327 -0.3489</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.5346 -12.7023 -10.5819 13.4892 -28.5490 -3.5464 68.0394 -1.5452 -3.7585 -3.5428</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10071.2884 -3034.8338 -177.4617 -169.2530 37.6986 143.3011 -109.8797 68.2446 -114.3529 -2725.6103 -1888.1799 -547.7208 -62.0527 32.6905 14.5429</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">-1845.031311</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.246E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.074E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.6960452,-0.8589379,1.5549831,3.6599227,0.2473671,-0.2594136</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H11Cl2N5O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5516913 -0.7549524 -0.0412402</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.05619549"
                        y3="-3.05242865"
                        z3="-0.18129196">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002078 0.000016752 0.000007602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002702 0.000032201 0.000006781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021729 -0.000018089 -0.000095751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000092607 0.000149703 0.000018350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000007483 -0.000010856 -0.000009838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000037427 0.000135587 -0.000035214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012646 0.000002924 -0.000048514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000041328 0.000045892 0.000025168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000020813 -0.000074343 -0.000103324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000026239 -0.000104901 -0.000052216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005425 0.000081850 -0.000045914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000091248 0.000061446 0.000264553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000022648 -0.000050028 0.000066633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000064275 -0.000318866 -0.000036957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002839 0.000029113 -0.000003909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007127 -0.000030763 -0.000004613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000048974 -0.000030753 0.000035685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000038709 0.000055871 0.000014962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000032094 0.000103177 -0.000003740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000014261 -0.000136981 -0.000019940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002452 -0.000060057 -0.000010261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002275 0.000085352 0.000005772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000737 0.000027131 -0.000019418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001486 0.000001202 -0.000001963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006069 0.000003111 0.000007195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003554 -0.000013152 -0.000002014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006245 0.000007603 0.000045148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004176 0.000000612 0.000002671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008502 0.000009167 -0.000004390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003232 0.000000372 -0.000007124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006462 -0.000003954 0.000005574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000413 0.000011386 0.000000563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000007807 -0.000007708 -0.000001557</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.00686143"
                        y3="3.35105527"
                        z3="0.33209836"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.76437834"
                        y3="-2.5706753"
                        z3="-0.20683635"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.65337327"
                        y3="2.06091548"
                        z3="0.1178513"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.40253885"
                        y3="1.39360801"
                        z3="0.09051558"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.19229466"
                        y3="-0.23218637"
                        z3="-0.04334504"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.77213795"
                        y3="-1.75723288"
                        z3="-0.11853958"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.122485"
                        y3="0.42812042"
                        z3="0.0440785"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.60285983"
                        y3="-1.31654066"
                        z3="-0.06424997"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.94701624"
                        y3="-0.98552071"
                        z3="-0.07566401"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.50954499"
                        y3="0.33923227"
                        z3="0.02399056"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.32343626"
                        y3="-1.38208323"
                        z3="-0.11823938"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.29542576"
                        y3="-0.86788639"
                        z3="-0.04468599"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.79933093"
                        y3="1.13189495"
                        z3="0.0586572"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.92385823"
                        y3="2.78580733"
                        z3="0.19461077"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.65350781"
                        y3="-0.47179513"
                        z3="-0.07392749"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.78346021"
                        y3="-0.55121135"
                        z3="0.0072575"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.03901241"
                        y3="-1.22194042"
                        z3="-0.03450137"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.79072329"
                        y3="0.86637237"
                        z3="0.12118582"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.02295027"
                        y3="1.53552882"
                        z3="0.18705909"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.25964745"
                        y3="-0.53709234"
                        z3="0.03262672"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.26461597"
                        y3="0.87249606"
                        z3="0.1460579"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.75871772"
                        y3="-2.77441576"
                        z3="-0.1881457"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.80845526"
                        y3="3.43770442"
                        z3="0.23378685"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.31911353"
                        y3="2.91234638"
                        z3="1.10832194"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.3036728"
                        y3="3.04087816"
                        z3="-0.68111617"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.75436699"
                        y3="-2.32698182"
                        z3="-0.14323129"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.80375987"
                        y3="-1.55711716"
                        z3="-0.17029086"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.11887408"
                        y3="-0.09808774"
                        z3="0.85286263"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.10622517"
                        y3="0.06000092"
                        z3="-0.92649441"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.8361314"
                        y3="1.39553764"
                        z3="0.15364072"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.20098055"
                        y3="-1.09194752"
                        z3="-0.00266108"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.20508992"
                        y3="1.42554394"
                        z3="0.19961924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">329.0773999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11Cl2N5O2/c1-19-10-9(11(21)20(2)13(19)22)17-12(18-10)16-8-5-6(14)3-4-7(8)15/h3-5,16-17H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,22,21,19,20,18,17,10,11,12,13,14,2,1,9,7,8,5,6,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,21.1,22.1/rA:33ClClO1O1NNNN2NC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s7;s5s8s10;s3s6s10;s7s8s9;s4s5s6;s5;s6;s9;s1s17;s17;s2s19;s18;s20s21;s7;s15;s15;s15;s9;s16;s16;s16;s19;s21;s22;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225058</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H11Cl2N5O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.05619"
                        y3="-3.05243"
                        z3="-0.18129"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.00686"
                        y3="3.35106"
                        z3="0.3321"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.76438"
                        y3="-2.57068"
                        z3="-0.20684"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.65337"
                        y3="2.06092"
                        z3="0.11785"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.40254"
                        y3="1.39361"
                        z3="0.09052"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.19229"
                        y3="-0.23219"
                        z3="-0.04335"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.77214"
                        y3="-1.75723"
                        z3="-0.11854"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.12249"
                        y3="0.42812"
                        z3="0.04408"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.60286"
                        y3="-1.31654"
                        z3="-0.06425"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.94702"
                        y3="-0.98552"
                        z3="-0.07566"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.50955"
                        y3="0.33923"
                        z3="0.02399"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.32344"
                        y3="-1.38208"
                        z3="-0.11824"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.29543"
                        y3="-0.86789"
                        z3="-0.04469"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.79933"
                        y3="1.1319"
                        z3="0.05866"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.92386"
                        y3="2.78581"
                        z3="0.19461"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.65351"
                        y3="-0.4718"
                        z3="-0.07393"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.78346"
                        y3="-0.55121"
                        z3="0.00726"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.03901"
                        y3="-1.22194"
                        z3="-0.0345"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.79072"
                        y3="0.86637"
                        z3="0.12119"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.02295"
                        y3="1.53553"
                        z3="0.18706"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.25965"
                        y3="-0.53709"
                        z3="0.03263"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.26462"
                        y3="0.8725"
                        z3="0.14606"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.75872"
                        y3="-2.77442"
                        z3="-0.18815"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.80846"
                        y3="3.4377"
                        z3="0.23379"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.31911"
                        y3="2.91235"
                        z3="1.10832"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.30367"
                        y3="3.04088"
                        z3="-0.68112"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.75437"
                        y3="-2.32698"
                        z3="-0.14323"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.80376"
                        y3="-1.55712"
                        z3="-0.17029"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.11887"
                        y3="-0.09809"
                        z3="0.85286"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.10623"
                        y3="0.0600"
                        z3="-0.92649"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.83613"
                        y3="1.39554"
                        z3="0.15364"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.20098"
                        y3="-1.09195"
                        z3="-0.00266"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.20509"
                        y3="1.42554"
                        z3="0.19962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
               </bondArray>
               <formula concise="C13H11Cl2N5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">329.0773999999998</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/C13H11Cl2N5O2/c1-19-10-9(11(21)20(2)13(19)22)17-12(18-10)16-8-5-6(14)3-4-7(8)15/h3-5,16-17H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,22,21,19,20,18,17,10,11,12,13,14,2,1,9,7,8,5,6,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,21.1,22.1/rA:33ClClO1O1NNNN2NC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s7;s5s8s10;s3s6s10;s7s8s9;s4s5s6;s5;s6;s9;s1s17;s17;s2s19;s18;s20s21;s7;s15;s15;s15;s9;s16;s16;s16;s19;s21;s22;/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-14318.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=000225058-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">000225058</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000338 0.000062 0.036314 0.009994</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">-2.320454e-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">1948.8219048372</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.056195"
                                 y3="-3.052429"
                                 z3="-0.181292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.006861"
                                 y3="3.351055"
                                 z3="0.332098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.764378"
                                 y3="-2.570675"
                                 z3="-0.206836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.653373"
                                 y3="2.060915"
                                 z3="0.117851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.402539"
                                 y3="1.393608"
                                 z3="0.090516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.192295"
                                 y3="-0.232186"
                                 z3="-0.043345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.772138"
                                 y3="-1.757233"
                                 z3="-0.11854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.122485"
                                 y3="0.42812"
                                 z3="0.044078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.60286"
                                 y3="-1.316541"
                                 z3="-0.06425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.947016"
                                 y3="-0.985521"
                                 z3="-0.075664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.509545"
                                 y3="0.339232"
                                 z3="0.023991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.323436"
                                 y3="-1.382083"
                                 z3="-0.118239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.295426"
                                 y3="-0.867886"
                                 z3="-0.044686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.799331"
                                 y3="1.131895"
                                 z3="0.058657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.923858"
                                 y3="2.785807"
                                 z3="0.194611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.653508"
                                 y3="-0.471795"
                                 z3="-0.073927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.78346"
                                 y3="-0.551211"
                                 z3="0.007258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.039012"
                                 y3="-1.22194"
                                 z3="-0.034501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.790723"
                                 y3="0.866372"
                                 z3="0.121186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.02295"
                                 y3="1.535529"
                                 z3="0.187059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.259647"
                                 y3="-0.537092"
                                 z3="0.032627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.264616"
                                 y3="0.872496"
                                 z3="0.146058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.758718"
                                 y3="-2.774416"
                                 z3="-0.188146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.808455"
                                 y3="3.437704"
                                 z3="0.233787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.319114"
                                 y3="2.912346"
                                 z3="1.108322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.303673"
                                 y3="3.040878"
                                 z3="-0.681116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.754367"
                                 y3="-2.326982"
                                 z3="-0.143231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.80376"
                                 y3="-1.557117"
                                 z3="-0.170291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.118874"
                                 y3="-0.098088"
                                 z3="0.852863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.106225"
                                 y3="0.060001"
                                 z3="-0.926494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.836131"
                                 y3="1.395538"
                                 z3="0.153641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.200981"
                                 y3="-1.091948"
                                 z3="-0.002661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.20509"
                                 y3="1.425544"
                                 z3="0.199619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H11Cl2N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">329.0773999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11Cl2N5O2/c1-19-10-9(11(21)20(2)13(19)22)17-12(18-10)16-8-5-6(14)3-4-7(8)15/h3-5,16-17H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,22,21,19,20,18,17,10,11,12,13,14,2,1,9,7,8,5,6,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,21.1,22.1/rA:33ClClO1O1NNNN2NC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s7;s5s8s10;s3s6s10;s7s8s9;s4s5s6;s5;s6;s9;s1s17;s17;s2s19;s18;s20s21;s7;s15;s15;s15;s9;s16;s16;s16;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.424221 0.000000 7.835439 9.785167 0.000000 10.104076 8.758425 4.727299 0.000000 7.845787 6.705995 4.202209 2.347829 0.000000 8.718394 8.955821 2.382934 2.344545 2.421642 0.000000 4.999427 7.009744 3.102094 5.449598 3.553830 3.745517 0.000000 5.443012 5.067347 4.724311 4.816680 2.476483 4.123954 2.285664 0.000000 3.007633 5.265241 5.513658 7.112019 4.838603 5.895768 2.416148 2.456093 0.000000 6.349946 7.377046 2.415103 4.079533 2.428039 2.368509 1.406313 2.311197 3.565294 0.000000 6.520964 6.292594 3.688511 3.585618 1.383319 2.743757 2.226937 1.390050 3.526533 1.398672 0.000000 7.566570 8.737199 1.270838 3.698473 2.931909 1.443187 2.578732 3.680933 4.927028 1.433041 2.504667 0.000000 4.351353 5.631712 4.405428 5.752817 3.523017 4.532522 1.391433 1.364610 1.382410 2.245739 2.172503 3.655950 0.000000 8.903675 8.120103 3.712241 1.263317 1.421456 1.423215 4.188360 3.743622 5.932420 2.816481 2.423352 2.564733 4.558162 0.000000 8.365843 5.959181 5.678078 2.825175 1.475869 3.782950 4.697205 2.970908 5.416088 3.781071 2.487267 4.407721 4.281583 2.504258 0.000000 10.047364 10.397200 2.826973 2.729774 3.751742 1.481044 5.047981 5.604997 7.305379 3.741925 4.223717 2.501964 5.962177 2.455071 4.959271 0.000000 2.812738 4.102427 6.855527 7.883015 5.539299 6.983230 3.756673 3.066751 1.408780 4.751095 4.384411 6.164436 2.508644 6.794750 5.773182 8.437732 0.000000 1.836446 4.587779 7.920965 9.292895 6.953438 8.290603 4.841566 4.477380 2.438170 5.990836 5.764301 7.364666 3.760305 8.184671 7.188209 9.721585 1.424090 0.000000 4.129154 2.774369 7.408795 7.539331 5.220047 7.070816 4.431112 2.946997 2.492090 5.090622 4.333547 6.518881 3.043299 6.595697 5.090864 8.551830 1.422172 2.437932 0.000000 4.602841 1.821381 8.812408 8.692491 6.427781 8.406435 5.824821 4.293184 3.748906 6.485770 5.662704 7.910440 4.441232 7.833740 6.076823 9.885914 2.433752 2.766402 1.403743 0.000000 2.796601 4.095954 9.253423 10.248164 7.901902 9.457164 6.155812 5.468008 3.740189 7.221413 6.825685 8.625896 4.975831 9.211475 7.916479 10.913871 2.476357 1.401240 2.841327 2.418476 0.000000 4.119766 2.785644 9.669679 9.988976 7.685044 9.523096 6.589984 5.406360 4.271366 7.450438 6.796214 8.882996 5.268602 9.068079 7.438903 11.002770 2.863973 2.433386 2.474026 1.408200 1.414153 0.000000 4.822937 7.778354 3.012615 6.216301 4.489123 4.274734 1.019650 3.273371 2.778093 2.150546 3.209914 2.919119 2.183268 4.956360 5.693868 5.410553 4.186627 5.044998 5.094071 6.448314 6.424568 7.049270 0.000000 9.456085 6.816576 6.099882 2.304932 2.088929 3.931909 5.590894 4.038319 6.492409 4.516941 3.366261 4.859987 5.315047 2.515802 1.099553 4.844915 6.872574 8.286861 6.162404 7.091442 8.996318 8.471273 6.555142 0.000000 8.132379 5.400092 6.145932 3.580957 2.125160 4.412436 4.858944 2.955658 5.272224 4.121826 2.798741 4.895292 4.269230 3.228510 1.102994 5.624686 5.480847 6.863518 4.695871 5.593031 7.505720 6.959342 5.859534 1.805256 0.000000 8.130584 5.415218 6.145693 3.580386 2.125187 4.411784 4.860133 2.957637 5.274046 4.122178 2.799723 4.894779 4.270901 3.227970 1.102991 5.623932 5.484671 6.865421 4.704917 5.602920 7.509226 6.966241 5.861539 1.805239 1.794115 0.000000 2.413739 6.126971 5.524489 7.770517 5.583663 6.305627 2.590068 3.338899 1.024785 3.937552 4.217793 5.165031 2.065716 6.545850 6.307463 7.636958 2.057922 2.540186 3.367708 4.491609 3.939749 4.758382 2.553000 7.361596 6.201873 6.201197 0.000000 9.972702 10.981386 2.277655 3.807436 4.510333 2.090066 5.035866 6.021960 7.411285 3.900019 4.698315 2.487037 6.139290 3.361687 5.835048 1.099903 8.647758 9.849413 8.934394 10.308074 11.112183 11.336315 5.189854 5.838096 6.459334 6.453935 7.597283 0.000000 10.645639 10.709729 3.574955 2.710946 4.076454 2.129056 5.681899 6.073525 7.870889 4.365100 4.703636 3.225857 6.522379 2.742973 5.133060 1.102344 8.953877 10.258319 8.991466 10.294105 11.416490 11.446635 6.080930 4.883027 5.671478 5.949148 8.243063 1.809670 0.000000 10.654451 10.709323 3.594803 2.684230 4.065723 2.128016 5.692769 6.073110 7.878345 4.372190 4.702218 3.236788 6.528376 2.727863 5.116550 1.102103 8.959463 10.264739 8.994640 10.296474 11.421886 11.450176 6.097123 4.861113 5.932350 5.657768 8.252278 1.810635 1.786411 0.000000 4.982497 2.927108 6.872153 6.523624 4.239140 6.247416 4.100868 2.187254 2.730799 4.475961 3.510860 5.866023 2.745213 5.642425 4.008995 7.722267 2.169952 3.426262 1.091932 2.191550 3.933213 3.468161 4.923269 5.074352 3.628732 3.641748 3.735234 8.197014 8.124157 8.125969 0.000000 2.911272 4.966538 10.076542 11.303631 8.955849 10.428856 7.005742 6.503769 4.604015 8.149019 7.842270 9.529536 5.909953 10.244778 9.004938 11.870913 3.460050 2.166107 3.934490 3.418106 1.093261 2.181270 7.162577 10.086803 8.591885 8.594206 4.617082 12.014919 12.389451 12.395474 5.026324 0.000000 4.981474 2.925296 10.748268 10.877343 8.608380 10.531511 7.675481 6.407593 5.363691 8.505636 7.792722 9.938642 6.343787 10.009722 8.241974 12.012538 3.956275 3.428685 3.460741 2.184946 2.184877 1.092347 8.141538 9.235472 7.723339 7.730881 5.831632 12.379240 12.434962 12.437898 4.369304 2.525609 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H11Cl2N5O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.708563"
                                 y3="-3.099435"
                                 z3="0.009675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.68827"
                                 y3="3.324721"
                                 z3="-0.010915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.109998"
                                 y3="-2.58599"
                                 z3="-0.014309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.978458"
                                 y3="2.060799"
                                 z3="0.007869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.730513"
                                 y3="1.383273"
                                 z3="0.008753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.527554"
                                 y3="-0.239955"
                                 z3="-0.002438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.11402"
                                 y3="-1.7816"
                                 z3="-0.006788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.454647"
                                 y3="0.406852"
                                 z3="0.006104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.263022"
                                 y3="-1.348698"
                                 z3="-0.000815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.285531"
                                 y3="-1.003611"
                                 z3="-0.003254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.842159"
                                 y3="0.322907"
                                 z3="0.003971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.663774"
                                 y3="-1.396094"
                                 z3="-0.006479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.042471"
                                 y3="-0.894005"
                                 z3="-0.000315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.128516"
                                 y3="1.126155"
                                 z3="0.004975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.245638"
                                 y3="2.777194"
                                 z3="0.017186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.989878"
                                 y3="-0.474648"
                                 z3="-0.006503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.447124"
                                 y3="-0.58544"
                                 z3="-0.000278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.699682"
                                 y3="-1.26302"
                                 z3="0.003721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.460818"
                                 y3="0.836659"
                                 z3="-0.00491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.696131"
                                 y3="1.503364"
                                 z3="-0.00557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.923475"
                                 y3="-0.580522"
                                 z3="0.002886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.93484"
                                 y3="0.833577"
                                 z3="-0.001889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.105078"
                                 y3="-2.801175"
                                 z3="-0.015365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.127365"
                                 y3="3.434136"
                                 z3="0.018416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.630093"
                                 y3="2.970779"
                                 z3="-0.877367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.634527"
                                 y3="2.961511"
                                 z3="0.916718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.40996"
                                 y3="-2.36289"
                                 z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.145147"
                                 y3="-1.56348"
                                 z3="0.004555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.443323"
                                 y3="-0.028823"
                                 z3="-0.906942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.450327"
                                 y3="-0.007835"
                                 z3="0.879332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.50858"
                                 y3="1.371031"
                                 z3="-0.007178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.86233"
                                 y3="-1.140667"
                                 z3="0.00586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.87786"
                                 y3="1.384881"
                                 z3="-0.002417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H11Cl2N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">329.0773999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11Cl2N5O2/c1-19-10-9(11(21)20(2)13(19)22)17-12(18-10)16-8-5-6(14)3-4-7(8)15/h3-5,16-17H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,22,21,19,20,18,17,10,11,12,13,14,2,1,9,7,8,5,6,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,21.1,22.1/rA:33ClClO1O1NNNN2NC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s7;s5s8s10;s3s6s10;s7s8s9;s4s5s6;s5;s6;s9;s1s17;s17;s2s19;s18;s20s21;s7;s15;s15;s15;s9;s16;s16;s16;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3951088 0.1178724 0.0908940</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= 13203 NPrTT= 66923 LenC2= 10681 LenP2D= 33412.</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= 258 RedAO= T EigKep= 5.22D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 242 243 243 243 243 MxSgAt= 33 MxSgA2= 33.</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">-1844.58387021428</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1843.51957994053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.064290273750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1844.27376803420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.754188093667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1844.93343178927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.659663755076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1844.96106293043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027631141156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.02047359445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059410664024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.02884032327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008366728817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03106623635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002225913077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03120820348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141967137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03124227336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034069875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03124474036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002466999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131449573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069755374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131429506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000200671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131460684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131494345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000336615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131501786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131502309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131502322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131502324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1845.03131502327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1845.03131502</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">1.838270405665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.240222379398e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.608098753873e+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=567072850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221824 IEndB=      221824 NGot=   939524096 MDV=   381138107</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138107 LenY=   381071102</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=  33411 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523504 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=566861140.</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= 33411 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 7.95D+02 2.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.33D+02 3.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.20D+00 1.58D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.26D-03 3.89D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 6.30D-07 6.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 8.80D-11 9.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.28D-14 1.53D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 514 with 102 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 224.22 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">342.500 9.581 246.423 0.206 0.092 83.731</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">569.711 36.606 542.163 0.557 0.464 128.119</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">PT2860.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T14:09:29.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-100.73838 -100.71380 -18.74938 -18.74842 -14.08773 -14.08208 -14.07385 -14.06275 -14.02447 -10.04539 -10.04484 -10.02364 -9.99869 -9.99750 -9.99235 -9.98566 -9.96345 -9.94668 -9.93800 -9.93779 -9.93328 -9.92528 -9.21728 -9.19280 -7.04273 -7.02965 -7.02895 -7.01867 -7.00482 -7.00439 -0.99610 -0.98117 -0.95570 -0.91899 -0.89776 -0.86290 -0.83913 -0.83573 -0.81135 -0.76750 -0.73937 -0.71223 -0.68369 -0.67031 -0.65900 -0.62688 -0.61183 -0.59704 -0.58471 -0.57022 -0.55523 -0.51718 -0.50063 -0.49693 -0.47021 -0.46584 -0.46120 -0.44408 -0.43308 -0.43175 -0.42057 -0.41102 -0.40906 -0.40876 -0.39473 -0.38423 -0.37232 -0.36851 -0.35901 -0.35800 -0.35131 -0.35016 -0.34685 -0.33834 -0.32949 -0.30806 -0.30440 -0.28749 -0.27953 -0.26649 -0.26492 -0.24230 -0.24077 -0.23547 -0.22709 -0.21842 -0.19327</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.08197 -0.06713 -0.05467 -0.05079 -0.03264 -0.02582 -0.00473 0.01842 0.05349 0.06255 0.07114 0.07496 0.07853 0.08270 0.09704 0.10656 0.11344 0.12852 0.13339 0.14127 0.14365 0.14807 0.15604 0.16568 0.17584 0.17686 0.18142 0.18529 0.18829 0.18940 0.19869 0.20783 0.22505 0.22950 0.23259 0.23710 0.24341 0.25475 0.26066 0.26698 0.27266 0.28310 0.28994 0.29284 0.30294 0.30771 0.31550 0.31813 0.31939 0.32927 0.33226 0.33927 0.34627 0.35047 0.35446 0.35494 0.36502 0.36837 0.37137 0.37829 0.38050 0.38424 0.38627 0.40493 0.41023 0.42569 0.43167 0.43840 0.46227 0.46317 0.47277 0.47304 0.47901 0.49691 0.50464 0.51437 0.52936 0.54092 0.55646 0.57508 0.57789 0.58757 0.60684 0.60842 0.62575 0.63039 0.63046 0.66867 0.67741 0.68240 0.68276 0.69221 0.70143 0.71499 0.74479 0.76051 0.76173 0.76985 0.78051 0.78908 0.80783 0.81417 0.81483 0.82735 0.84091 0.85717 0.87489 0.88303 0.88987 0.90258 0.92221 0.93482 0.94977 0.97109 0.98100 1.00739 1.01920 1.04258 1.04799 1.06006 1.08203 1.09148 1.11446 1.12125 1.13081 1.14777 1.15456 1.16948 1.18813 1.21267 1.22105 1.26900 1.34060 1.39183 1.41919 1.42630 1.46465 1.47280 1.53025 1.67390 1.70954 5.84426 5.86454 5.87958 5.89250 5.90190 5.90622 8.80205 8.83801 22.23635 22.34953 22.38779 22.44555 22.50311 22.54756 22.55329 22.55858 22.58185 22.62237 22.66002 22.68938 22.75198 31.43667 31.47382 31.47439 31.49616 31.55429 41.54681 41.55842 217.70566 217.74410</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.061058 -0.048170 -0.271617 -0.264413 -0.168578 -0.218216 -0.451045 -0.149574 -0.424226 0.131116 0.138124 0.132027 0.201357 0.212492 -0.616761 -0.598398 0.646435 -0.427914 -0.230521 -0.128317 -0.201619 -0.266446 0.337789 0.275896 0.246449 0.246529 0.314192 0.268404 0.250393 0.250930 0.348659 0.260940 0.265139</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl O O N N N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.061058 -0.048170 -0.271617 -0.264413 -0.168578 -0.218216 -0.113256 -0.149574 -0.110034 0.131116 0.138124 0.132027 0.201357 0.212492 0.152113 0.171329 0.646435 -0.427914 0.118139 -0.128317 0.059322 -0.001307</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.54839756e+00 -7.62853131e-01 3.45058298e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.42500116e+02 9.58145092e+00 2.46423266e+02 2.06263799e-01 9.20174742e-02 8.37312646e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-1.9497 -0.8847 0.0016 0.0019 0.0019 5.0868 21.9365 36.9848 51.8443</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">21.9227 36.9829 51.8384 85.0559 92.9083 95.6147 101.9428 118.2367 129.4906 139.0269 156.0267 183.0285 209.2102 248.6401 253.3058 293.1100 300.5152 308.6597 325.0813 338.7511 361.3623 366.0264 389.5383 398.4125 441.9686 458.8977 483.2414 503.0002 538.1038 539.8919 581.2411 614.4692 634.2783 639.8599 659.3158 690.5715 702.9226 713.0201 713.1772 734.5622 763.7145 791.0315 809.4732 894.3694 920.0136 927.8937 931.6245 964.8009 996.5981 1014.1617 1039.2661 1081.8958 1104.9577 1129.5489 1131.4655 1133.0269 1192.6841 1214.2764 1226.9272 1235.1301 1262.0491 1274.1509 1288.8814 1341.3453 1379.7241 1385.8865 1413.5980 1418.2300 1431.1863 1455.6531 1467.8975 1472.0084 1478.6150 1481.0662 1492.5601 1532.8003 1556.5466 1579.8278 1602.5114 1611.6138 1637.2475 1661.9169 3006.2463 3011.6093 3095.6779 3103.9626 3136.9427 3138.7384 3168.9794 3171.2528 3189.7385 3488.1618 3586.1300</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">7.2461 6.0788 9.9014 3.6131 1.7274 1.9389 1.2954 3.2852 6.6228 8.8740 16.6386 4.5759 6.3045 8.6784 5.8066 2.9748 6.4865 27.0148 5.7650 3.6707 6.3526 8.2013 7.1511 6.3137 3.0529 7.4918 8.9317 9.5223 1.5219 6.5578 2.6250 7.7402 1.2762 9.9147 6.4928 8.3785 11.1076 4.5127 6.7534 11.0377 5.0124 1.3253 7.4731 6.3655 1.3532 4.5723 1.3460 3.3445 6.7313 5.7053 3.0932 1.9423 3.7916 1.3001 1.3010 1.4047 2.5997 2.1783 2.6443 1.9192 5.5539 2.3475 2.5207 2.9477 7.1830 4.8355 2.1111 1.8179 1.3554 2.6688 1.6321 1.0479 1.0691 1.0423 1.7838 2.8940 6.3725 4.3683 7.9051 6.5564 7.3397 10.1696 1.0338 1.0326 1.1027 1.1022 1.1025 1.1008 1.0896 1.0931 1.0976 1.0759 1.0819</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0021 0.0049 0.0157 0.0154 0.0088 0.0104 0.0079 0.0271 0.0654 0.1011 0.2387 0.0903 0.1626 0.3161 0.2195 0.1506 0.3451 1.5164 0.3590 0.2482 0.4888 0.6474 0.6393 0.5905 0.3514 0.9295 1.2289 1.4195 0.2596 1.1262 0.5225 1.7219 0.3025 2.3917 1.6629 2.3542 3.2336 1.3517 2.0238 3.5090 1.7225 0.4886 2.8851 3.0000 0.6748 2.3194 0.6883 1.8343 3.9390 3.4574 1.9684 1.3395 2.7275 0.9773 0.9813 1.0624 2.1788 1.8923 2.3453 1.7250 5.2119 2.2455 2.4671 3.1247 8.0564 5.4720 2.4854 2.1544 1.6357 3.3318 2.0720 1.3378 1.3771 1.3471 2.3413 4.0060 9.0967 6.4237 11.9608 10.0331 11.5920 16.5491 5.5046 5.5182 6.2264 6.2565 6.3923 6.3895 6.4472 6.4767 6.5794 7.7126 8.1975</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.0096 0.0640 0.2418 0.1489 0.0748 0.2712 0.9779 3.2320 0.8925 4.6267 1.0960 18.5303 0.2990 9.5814 1.5656 1.9914 1.0613 0.0068 1.5098 7.7364 0.3216 16.3765 2.1188 9.8237 15.4209 16.5769 20.6780 35.4414 4.2040 0.5521 5.4003 0.0339 176.3051 24.0056 0.9869 0.2492 4.3818 6.5550 9.7244 18.4802 0.4705 47.7830 3.4371 69.0683 20.0800 3.9904 11.2035 46.1227 49.3070 39.9749 34.1542 45.2386 21.6777 0.3705 0.0667 7.1719 44.5042 102.1896 2.4445 14.3625 28.5358 10.3136 61.2291 38.0960 12.3360 5.0870 46.0202 1.0168 58.1917 95.0227 156.4047 19.3481 6.7612 18.3756 394.3579 98.8525 570.2164 53.3400 366.6409 629.8510 497.1621 461.5392 28.4596 32.7958 17.6002 17.4096 0.8155 0.4705 1.3021 44.0132 0.4562 101.9618 92.4116</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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