<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000067677</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.7578"
                        y3="-1.8399"
                        z3="0.7191"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.2044"
                        y3="-1.9542"
                        z3="-0.6479"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.2668"
                        y3="-1.1814"
                        z3="1.3778"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-5.0182"
                        y3="0.0262"
                        z3="-0.2673"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.1014"
                        y3="1.4650"
                        z3="-0.6485"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.7185"
                        y3="2.7000"
                        z3="1.1063"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1357"
                        y3="0.9250"
                        z3="-0.4598"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6581"
                        y3="-0.2120"
                        z3="-0.1031"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0534"
                        y3="1.5212"
                        z3="0.4049"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3146"
                        y3="0.9527"
                        z3="0.5834"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.4791"
                        y3="-0.2397"
                        z3="-1.1462"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7404"
                        y3="-0.8082"
                        z3="-0.9680"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.1982"
                        y3="0.6847"
                        z3="-0.3268"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.0068"
                        y3="-0.8194"
                        z3="0.0865"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.1986"
                        y3="-0.0205"
                        z3="0.8634"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2678"
                        y3="0.6311"
                        z3="-1.2027"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.3051"
                        y3="-0.8052"
                        z3="1.1886"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.3742"
                        y3="-0.1537"
                        z3="-0.8777"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.3929"
                        y3="-0.8718"
                        z3="0.3179"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.0328"
                        y3="1.4148"
                        z3="1.2570"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2193"
                        y3="-0.7115"
                        z3="-1.8325"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.9904"
                        y3="-1.7139"
                        z3="-1.5134"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.3734"
                        y3="0.0294"
                        z3="1.5673"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2546"
                        y3="1.1897"
                        z3="-2.1337"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.3884"
                        y3="3.1261"
                        z3="1.7327"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.1958"
                        y3="3.1148"
                        z3="0.9839"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.3077"
                        y3="-1.3561"
                        z3="2.1256"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.2147"
                        y3="-0.1960"
                        z3="-1.5658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 9 Cl 1 F 3 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.5934095999998</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/C13H9ClF3NO/c14-9-2-4-10(5-3-9)19-12-6-1-8(7-11(12)18)13(15,16)17/h1-7H,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,18,15,16,11,10,8,19,13,9,7,14,1,2,3,4,6,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClFFFONC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;;s6s7;s8s9;s7;s8s11;s5;s2s3s4s8;s13;s13;s15;s16;s1s17s18;s10;s11;s12;s15;s16;s6;s6;s17;s18;/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-3091.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=000067677.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000067677</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 13 13 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">19 14 14 14 7 13 9 25 26 9 11 10 12 14 10 20 12 21 22 15 16 17 23 18 24 19 27 19 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7208 1.3661 1.3661 1.365 1.3629 1.384 1.412 1.0113 1.0114 1.3948 1.3948 1.3949 1.3949 1.4913 1.3949 1.0877 1.3949 1.0869 1.0864 1.3834 1.3835 1.3949 1.0858 1.3949 1.0858 1.3949 1.087 1.3948 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">7 9 9 25 5 5 9 10 10 12 6 6 7 8 8 9 7 7 12 8 8 11 5 5 15 2 2 2 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">13 25 26 26 9 11 11 12 14 14 7 10 10 9 20 20 12 21 21 11 22 22 15 16 16 3 4 8 4 8 8 17 23 23 18 24 24 19 27 27 19 28 28 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">117.6305 120.1546 119.7805 120.0642 120.9098 119.0883 120.0018 120.0016 120.0146 119.9838 120.5823 119.4157 120.002 119.9981 119.7956 120.2063 120.0031 120.9964 118.9968 119.9933 121.0789 118.9276 119.184 119.1681 121.6478 105.1007 105.5509 113.6293 105.5544 113.5939 112.6345 119.1794 122.2824 118.5271 119.1769 120.8977 119.9254 119.9943 119.2075 120.7978 120.0014 119.189 120.8096 119.9913 120.0084 120.0002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">13 13 7 7 25 25 26 26 5 5 11 11 5 5 9 9 12 12 14 14 10 10 14 14 10 10 10 12 12 12 6 6 7 7 7 7 21 21 5 5 16 16 5 5 15 15 13 13 23 23 13 13 24 24 15 15 27 27 16 16 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">7 7 13 13 9 9 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">9 11 15 16 7 10 7 10 6 10 6 10 12 21 12 21 9 20 9 20 11 22 11 22 2 3 4 2 3 4 8 20 8 20 8 22 8 22 17 23 17 23 18 24 18 24 19 27 19 27 19 28 19 28 1 18 1 18 1 17 1 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">120.0041 -60.0299 -44.9989 135.1014 -179.9096 0.0584 -0.2175 179.7506 -0.061 179.9712 179.9733 0.0055 -179.9594 -0.6675 0.007 179.2988 0.0036 179.9996 -179.9437 0.0523 0.0089 -179.836 179.9562 0.1113 179.9536 -59.9551 59.9886 0.0063 120.0976 -119.9587 -179.979 0.025 -0.0108 179.9933 -0.0141 179.834 -179.3201 0.528 -179.8939 -1.1273 0.0033 178.7699 179.9039 -0.0989 0.0067 -179.9961 -0.0099 179.7404 -178.8231 0.9273 -0.01 179.9968 179.9927 -0.0005 -179.9965 0.0066 0.2572 -179.7397 -179.9934 0.0035 -0.0003 179.9966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">147</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9316 NPrTT= 48011 LenC2= 7846 LenP2D= 25751.</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= 216 RedAO= T EigKep= 4.34D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 29 out of a maximum of 147</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="78">0.00078 0.00226 0.01332 0.01394 0.01437 0.01574 0.01948 0.02062 0.02119 0.02145 0.02155 0.02157 0.02159 0.02162 0.02168 0.02179 0.02221 0.02229 0.02254 0.02276 0.02306 0.02354 0.02631 0.10503 0.10646 0.13749 0.15568 0.15891 0.15965 0.15990 0.16003 0.16013 0.16024 0.16055 0.17919 0.21378 0.22043 0.22676 0.22998 0.23314 0.23666 0.24283 0.24450 0.24760 0.24956 0.25114 0.25401 0.26409 0.28629 0.30994 0.34536 0.35057 0.35159 0.35177 0.35240 0.35316 0.35485 0.35791 0.37485 0.41905 0.42463 0.42658 0.43158 0.43222 0.44376 0.45694 0.45749 0.45802 0.46426 0.46593 0.46840 0.47300 0.48109 0.48624 0.49716 0.50207 0.51500 0.54564</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.34497331D-09.</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">0.00133770 0.00000220 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000208 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="137">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="137">3.44401 2.67689 2.70271 2.68037 2.68362 2.68170 2.61935 1.91812 1.92108 2.70342 2.65532 2.66879 2.67242 2.83083 2.68035 2.06879 2.66692 2.06735 2.06506 2.67263 2.66720 2.66818 2.06716 2.66793 2.06658 2.66295 2.06670 2.66245 2.06637 2.11481 2.11471 2.07973 2.08838 1.98838 2.16566 2.12608 2.11720 2.08009 2.08510 2.08344 2.14618 2.05356 2.10040 2.09386 2.08888 2.09318 2.09349 2.09649 2.07559 2.10522 2.10222 2.14060 2.02571 2.11397 1.83711 1.86094 1.97254 1.83628 1.97154 1.97367 2.08202 2.10624 2.09488 2.08766 2.08414 2.11139 2.08114 2.09940 2.10261 2.07687 2.10289 2.10341 2.07919 2.07934 2.12465 2.63709 -0.58738 -0.67498 2.54758 3.13722 -0.00345 0.02469 -3.11598 -0.05228 3.08844 -3.11310 0.02762 -3.08172 0.05328 -0.02929 3.10571 -0.00500 3.12676 3.09337 -0.05805 0.00388 -3.11886 -3.09438 0.06607 2.61902 -1.58065 0.50259 -0.56498 1.51853 -2.68141 3.13035 -0.00143 -0.01033 3.14107 0.01300 3.13577 -3.12199 0.00079 -3.06676 0.06501 -0.01013 3.12163 3.06749 -0.07458 0.00552 -3.13654 0.00562 3.13848 -3.12621 0.00665 0.00351 3.13979 -3.13761 -0.00133 -3.13943 0.00344 0.01091 -3.12941 3.13483 -0.00804 -0.00145 3.13887</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="137">0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="137">-0.00002 -0.00007 0.00000 0.00007 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00000 -0.00014 0.00012 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00009 0.00004 0.00001 -0.00007 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00045 0.00042 -0.00015 -0.00011 -0.00007 -0.00002 -0.00001 0.00004 0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00004 -0.00003 -0.00008 0.00004 -0.00003 -0.00024 -0.00031 -0.00007 -0.00001 0.00022 0.00028 0.00347 0.00358 0.00343 0.00319 0.00330 0.00315 -0.00005 0.00002 0.00000 0.00007 0.00007 0.00000 0.00011 0.00005 0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="137">0.00002 0.00003 0.00000 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00002 -0.00002 0.00003 0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00003 0.00001 -0.00003 -0.00001 -0.00005 -0.00002 -0.00006 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00003 -0.00004 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00005 0.00000 0.00004 0.00009 0.00003 0.00011 0.00010 0.00004 0.00013 0.00004 0.00005 0.00000 0.00001 0.00002 -0.00002 -0.00005 -0.00008 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="137">0.00000 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00016 0.00015 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 0.00045 -0.00014 -0.00014 -0.00008 -0.00007 -0.00003 -0.00002 0.00000 -0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00007 -0.00005 0.00001 -0.00006 -0.00026 -0.00033 -0.00005 0.00004 0.00022 0.00032 0.00356 0.00361 0.00355 0.00330 0.00334 0.00328 0.00000 0.00007 0.00000 0.00007 0.00008 -0.00001 0.00007 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="137">3.44402 2.67685 2.70271 2.68039 2.68362 2.68170 2.61935 1.91812 1.92108 2.70343 2.65531 2.66881 2.67240 2.83083 2.68035 2.06880 2.66694 2.06735 2.06505 2.67263 2.66720 2.66818 2.06716 2.66793 2.06658 2.66295 2.06670 2.66245 2.06637 2.11483 2.11470 2.07973 2.08838 1.98835 2.16569 2.12608 2.11720 2.07994 2.08524 2.08344 2.14618 2.05356 2.10041 2.09388 2.08886 2.09319 2.09351 2.09647 2.07559 2.10520 2.10224 2.14062 2.02571 2.11397 1.83714 1.86097 1.97254 1.83623 1.97156 1.97364 2.08202 2.10624 2.09488 2.08766 2.08414 2.11139 2.08114 2.09940 2.10261 2.07687 2.10289 2.10341 2.07920 2.07934 2.12465 2.63758 -0.58693 -0.67512 2.54744 3.13714 -0.00352 0.02465 -3.11600 -0.05228 3.08842 -3.11306 0.02765 -3.08174 0.05327 -0.02936 3.10565 -0.00499 3.12670 3.09311 -0.05838 0.00382 -3.11882 -3.09416 0.06639 2.62258 -1.57704 0.50614 -0.56168 1.52187 -2.67813 3.13035 -0.00137 -0.01032 3.14114 0.01308 3.13576 -3.12192 0.00075 -3.06678 0.06499 -0.01016 3.12161 3.06751 -0.07456 0.00554 -3.13652 0.00562 3.13849 -3.12621 0.00665 0.00351 3.13978 -3.13760 -0.00133 -3.13941 0.00345 0.01093 -3.12939 3.13481 -0.00806 -0.00146 3.13886</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">0.000024 0.000004 0.008661 0.001338</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">-2.720535e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 13 13 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">19 14 14 14 7 13 9 25 26 9 11 10 12 14 10 20 12 21 22 15 16 17 23 18 24 19 27 19 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8225 1.4165 1.4302 1.4184 1.4201 1.4191 1.3861 1.015 1.0166 1.4306 1.4051 1.4123 1.4142 1.498 1.4184 1.0948 1.4113 1.094 1.0928 1.4143 1.4114 1.4119 1.0939 1.4118 1.0936 1.4092 1.0936 1.4089 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">7 9 9 25 5 5 9 10 10 12 6 6 7 8 8 9 7 7 12 8 8 11 5 5 15 2 2 2 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">13 25 26 26 9 11 11 12 14 14 7 10 10 9 20 20 12 21 21 11 22 22 15 16 16 3 4 8 4 8 8 17 23 23 18 24 24 19 27 27 19 28 28 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">121.1695 121.1641 119.1597 119.6555 113.926 124.0831 121.8155 121.3065 119.1804 119.4672 119.3724 122.9671 117.6605 120.3443 119.9695 119.6839 119.9305 119.9483 120.1201 118.9224 120.6202 120.4485 122.6476 116.0647 121.1218 105.2585 106.6243 113.0185 105.211 112.9611 113.0827 119.2912 120.6785 120.0279 119.6139 119.4124 120.9737 119.2407 120.2869 120.4705 118.9961 120.487 120.5163 119.1289 119.1377 121.7333</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">13 13 7 7 25 25 26 26 5 5 11 11 5 5 9 9 12 12 14 14 10 10 14 14 10 10 10 12 12 12 6 6 7 7 7 7 21 21 5 5 16 16 5 5 15 15 13 13 23 23 13 13 24 24 15 15 27 27 16 16 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">7 7 13 13 9 9 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">9 11 15 16 7 10 7 10 6 10 6 10 12 21 12 21 9 20 9 20 11 22 11 22 2 3 4 2 3 4 8 20 8 20 8 22 8 22 17 23 17 23 18 24 18 24 19 27 19 27 19 28 19 28 1 18 1 18 1 17 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">151.0942 -33.6544 -38.6733 145.9657 179.7495 -0.1975 1.4145 -178.5325 -2.9953 176.9545 -178.3674 1.5825 -176.5695 3.0528 -1.6784 177.9439 -0.2867 179.15 177.2372 -3.3262 0.2222 -178.6977 -177.2947 3.7855 150.0589 -90.5647 28.7963 -32.3711 87.0054 -153.6336 179.3561 -0.0822 -0.5918 179.97 0.7448 179.6666 -178.8767 0.045 -175.7122 3.7247 -0.5806 178.8563 175.754 -4.2729 0.3165 -179.7103 0.3217 179.8215 -179.1189 0.3809 0.2012 179.8966 -179.7716 -0.0762 -179.8761 0.197 0.625 -179.3019 179.6124 -0.4607 -0.0829</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.7578"
                                 y3="-1.8399"
                                 z3="0.7191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.2044"
                                 y3="-1.9542"
                                 z3="-0.6479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.2668"
                                 y3="-1.1814"
                                 z3="1.3778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-5.0182"
                                 y3="0.0262"
                                 z3="-0.2673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.1014"
                                 y3="1.4650"
                                 z3="-0.6485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.7185"
                                 y3="2.7000"
                                 z3="1.1063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1357"
                                 y3="0.9250"
                                 z3="-0.4598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.6581"
                                 y3="-0.2120"
                                 z3="-0.1031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.0534"
                                 y3="1.5212"
                                 z3="0.4049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3146"
                                 y3="0.9527"
                                 z3="0.5834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.4791"
                                 y3="-0.2397"
                                 z3="-1.1462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7404"
                                 y3="-0.8082"
                                 z3="-0.9680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.1982"
                                 y3="0.6847"
                                 z3="-0.3268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.0068"
                                 y3="-0.8194"
                                 z3="0.0865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.1986"
                                 y3="-0.0205"
                                 z3="0.8634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.2678"
                                 y3="0.6311"
                                 z3="-1.2027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.3051"
                                 y3="-0.8052"
                                 z3="1.1886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.3742"
                                 y3="-0.1537"
                                 z3="-0.8777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.3929"
                                 y3="-0.8718"
                                 z3="0.3179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.0328"
                                 y3="1.4148"
                                 z3="1.2570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.2193"
                                 y3="-0.7115"
                                 z3="-1.8325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.9904"
                                 y3="-1.7139"
                                 z3="-1.5134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.3734"
                                 y3="0.0294"
                                 z3="1.5673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.2546"
                                 y3="1.1897"
                                 z3="-2.1337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.3884"
                                 y3="3.1261"
                                 z3="1.7327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.1958"
                                 y3="3.1148"
                                 z3="0.9839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.3077"
                                 y3="-1.3561"
                                 z3="2.1256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.2147"
                                 y3="-0.1960"
                                 z3="-1.5658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 9 Cl 1 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.5934095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClF3NO/c14-9-2-4-10(5-3-9)19-12-6-1-8(7-11(12)18)13(15,16)17/h1-7H,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,18,15,16,11,10,8,19,13,9,7,14,1,2,3,4,6,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClFFFONC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;;s6s7;s8s9;s7;s8s11;s5;s2s3s4s8;s13;s13;s15;s16;s1s17s18;s10;s11;s12;s15;s16;s6;s6;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 10.056201 0.000000 10.067776 2.169003 0.000000 10.980778 2.174652 2.174685 0.000000 5.871521 6.312087 6.318773 6.298013 0.000000 7.918527 6.073738 5.265872 5.246275 2.813642 0.000000 6.615725 4.987935 4.987954 4.968270 1.362947 2.437817 0.000000 8.611239 2.392303 2.391802 2.377766 4.152545 3.701951 2.789714 0.000000 7.601852 4.807868 4.310049 4.290282 2.399161 1.411981 1.394752 2.416011 0.000000 8.542873 3.679336 2.999423 2.981869 3.667299 2.423637 2.415914 1.394920 1.394876 0.000000 6.703649 4.131062 4.648015 4.631047 2.377328 3.711186 1.394846 2.415961 2.415885 2.789694 0.000000 7.754593 2.736252 3.467673 3.454154 3.653128 4.201722 2.416053 1.394876 2.789790 2.416054 1.394928 0.000000 4.487568 6.932545 6.941485 7.246626 1.383954 3.823918 2.350005 4.943457 3.436280 4.611470 2.948536 4.260570 0.000000 9.838141 1.366075 1.366053 1.364970 5.643794 4.923321 4.280980 1.491266 3.781846 2.500158 3.781570 2.499733 6.398059 0.000000 3.999868 6.857232 6.588907 7.304989 2.386713 3.996197 2.844958 4.955636 3.628025 4.625418 3.355088 4.414773 1.383432 6.304665 0.000000 3.999907 7.926245 8.167884 8.360543 2.386591 5.049992 3.496011 6.085740 4.695682 5.869989 3.847174 5.216199 1.383517 7.528997 2.415893 0.000000 2.703104 7.815723 7.583600 8.490477 3.658557 5.336905 4.189262 6.130263 5.002284 5.919249 4.482327 5.487076 2.396136 7.394505 1.394938 2.789743 0.000000 2.703218 8.768522 8.989457 9.413933 3.658407 6.165667 4.655903 7.075072 5.823160 6.935343 4.861482 6.150192 2.396118 8.462505 2.789697 1.394868 2.415993 0.000000 1.720794 8.718826 8.729814 9.471941 4.150727 6.285359 4.933713 7.094306 5.949471 6.956281 5.126356 6.266973 2.766774 8.403050 2.416037 2.415943 1.394942 1.394803 0.000000 9.389199 4.043693 2.877082 2.862431 4.552478 2.651497 3.403013 2.153311 2.157642 1.087697 3.877386 3.400390 5.514057 2.703774 5.438985 6.808955 6.715806 7.866434 7.826332 0.000000 6.201527 4.745177 5.536418 5.515928 2.630040 4.599385 2.165286 3.394077 3.407444 3.876440 1.086906 2.144093 2.851763 4.642642 3.415111 3.390070 4.319489 4.299532 4.697750 4.964103 0.000000 8.064399 2.389274 3.718143 3.707868 4.518040 5.288012 3.393196 2.165750 3.876044 3.407702 2.142925 1.086395 4.970480 2.725010 5.105341 5.765781 6.014055 6.583804 6.693976 4.307027 2.447326 0.000000 4.841145 6.320889 5.771811 6.649686 2.654186 3.423547 2.681160 4.370527 3.076686 3.927071 3.296552 4.101837 2.167332 5.644447 1.085781 3.409354 2.138092 3.875094 3.389770 4.629278 3.665995 4.883130 0.000000 4.856228 8.229726 8.632740 8.560164 2.630186 5.344542 3.790269 6.406881 5.011312 6.201193 4.118113 5.504588 2.153113 7.854534 3.400342 1.085803 3.875546 2.153082 3.399390 7.146951 3.594208 6.027080 4.310755 0.000000 8.761091 6.277464 5.192851 5.175406 3.824718 1.011288 3.349799 4.015621 2.109735 2.627243 4.521449 4.785018 4.802674 5.013279 4.850087 6.043327 6.146552 7.125927 7.169958 2.420514 5.479281 5.858769 4.152643 6.344773 0.000000 7.453524 6.907915 6.207036 6.187952 2.491321 1.011427 2.643745 4.515962 2.106016 3.337242 4.030569 4.790482 3.410708 5.826243 3.722343 4.515215 5.007599 5.622070 5.826850 3.659022 4.751130 5.859379 3.353623 4.773018 1.752290 0.000000 2.866234 8.030048 7.613329 8.772533 4.530121 5.805274 4.872855 6.470459 5.500805 6.270502 5.127463 5.945912 3.377887 7.612351 2.146411 3.876614 1.086953 3.406317 2.163327 6.973829 5.061648 6.437407 2.443937 4.962414 6.503679 5.565640 0.000000 2.866729 9.625656 9.976705 10.317350 4.529856 7.122485 5.577334 8.007542 6.791282 7.913844 5.709407 7.007537 3.377873 9.389078 3.876683 2.146242 3.406526 1.087065 2.163420 8.864769 5.029005 7.363439 4.962127 2.466712 8.094281 6.530829 4.313805 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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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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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.646763"
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                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.325901"
                                 y3="1.808797"
                                 z3="0.733952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.273749"
                                 y3="-1.197558"
                                 z3="-1.053722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.101936"
                                 y3="-2.01317"
                                 z3="-0.947376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.504264"
                                 y3="-0.845633"
                                 z3="1.381597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.27475"
                                 y3="1.754636"
                                 z3="-1.615887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.521567"
                                 y3="3.558541"
                                 z3="1.066067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.139155"
                                 y3="3.190225"
                                 z3="0.628818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.684167"
                                 y3="-2.070185"
                                 z3="1.612261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.476277"
                                 y3="0.532782"
                                 z3="-1.374735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 9 Cl 1 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.5934095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClF3NO/c14-9-2-4-10(5-3-9)19-12-6-1-8(7-11(12)18)13(15,16)17/h1-7H,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,18,15,16,11,10,8,19,13,9,7,14,1,2,3,4,6,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClFFFONC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;;s6s7;s8s9;s7;s8s11;s5;s2s3s4s8;s13;s13;s15;s16;s1s17s18;s10;s11;s12;s15;s16;s6;s6;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 10.947206 0.000000 10.828204 2.262406 0.000000 11.688342 2.273344 2.263150 0.000000 6.029777 6.431669 6.379752 6.387885 0.000000 8.492961 6.093407 5.617850 5.104641 2.688690 0.000000 6.940320 5.038521 4.992342 5.035696 1.420111 2.431675 0.000000 9.261748 2.431086 2.441544 2.433504 4.212043 3.741917 2.796419 0.000000 8.190843 4.848732 4.530560 4.217638 2.389799 1.386099 1.430586 2.455654 0.000000 9.267023 3.676479 3.289216 2.815196 3.690834 2.464288 2.437691 1.412265 1.418381 0.000000 6.951677 4.227472 4.496726 4.838519 2.495515 3.727936 1.405134 2.433528 2.477991 2.830697 0.000000 8.198566 2.837861 3.263768 3.695770 3.767069 4.248986 2.438230 1.414186 2.863706 2.463732 1.411275 0.000000 4.614725 7.229056 7.157001 7.486171 1.419094 4.004198 2.473184 5.156611 3.666511 4.869029 3.021875 4.411637 0.000000 10.584799 1.416549 1.430213 1.418390 5.709108 4.974319 4.293360 1.498012 3.818657 2.510278 3.804574 2.515595 6.626535 0.000000 4.109916 7.250469 6.926676 7.680338 2.485862 4.708450 3.023987 5.293898 4.202609 5.203013 3.208025 4.448135 1.414295 6.657659 0.000000 4.107867 8.362429 8.481071 8.657459 2.401262 4.932681 3.651563 6.369697 4.789897 6.052662 4.168996 5.579518 1.411420 7.849259 2.460855 0.000000 2.794195 8.407532 8.101258 9.004588 3.757565 6.063795 4.409666 6.601112 5.613615 6.597925 4.440482 5.642159 2.438804 7.912736 1.411941 2.834710 0.000000 2.794103 9.386676 9.466970 9.853319 3.703960 6.239513 4.863818 7.494017 6.067010 7.288272 5.181134 6.574516 2.440217 8.941133 2.840117 1.411808 2.461562 0.000000 1.822493 9.386361 9.279582 9.986558 4.207715 6.698929 5.145734 7.572064 6.388678 7.499599 5.270432 6.579867 2.792243 8.948271 2.433753 2.430364 1.409170 1.408910 0.000000 10.240466 4.001476 3.380647 2.480145 4.566126 2.723027 3.436435 2.176613 2.179040 1.094757 3.925336 3.450856 5.808005 2.714204 6.161420 6.962732 7.561011 8.228185 8.466938 0.000000 6.173542 4.889613 5.317308 5.807287 2.757139 4.599400 2.169338 3.429505 3.463961 3.924507 1.093993 2.176705 2.783759 4.689146 2.849756 3.760446 3.852746 4.572324 4.588701 5.019106 0.000000 8.472685 2.534238 3.349675 4.041805 4.666967 5.341554 3.431190 2.183661 3.956353 3.453146 2.179208 1.092782 5.113998 2.733011 5.003801 6.216088 6.036332 7.077846 6.979391 4.351135 2.514043 0.000000 4.970401 6.579746 6.024647 6.975879 2.750609 4.467493 2.804650 4.640770 3.817548 4.619996 2.875666 3.889806 2.185302 5.913694 1.093893 3.452312 2.176234 3.933922 3.427531 5.549408 2.751145 4.448813 0.000000 4.979872 8.578187 8.847624 8.745461 2.593398 4.858654 3.886084 6.589634 4.868881 6.163086 4.538970 5.909685 2.168882 8.072803 3.443785 1.093587 3.928111 2.185930 3.430953 7.006658 4.247055 6.599394 4.345220 0.000000 9.451169 6.327495 5.714787 4.985855 3.701890 1.015025 3.361871 4.101972 2.099449 2.702375 4.567844 4.872972 5.007151 5.117634 5.665401 5.909549 7.013845 7.212112 7.671001 2.535256 5.507916 5.952708 5.352753 5.783736 0.000000 7.870844 6.912606 6.499367 6.076920 2.292666 1.016594 2.608057 4.535155 2.080358 3.369883 4.008556 4.805110 3.502851 5.860999 4.357546 4.248570 5.623438 5.538964 6.101226 3.731757 4.701244 5.880662 4.326471 4.114799 1.756372 0.000000 2.923957 8.687954 8.227124 9.377891 4.656707 6.777872 5.116643 7.012709 6.261808 7.114763 5.001626 6.044516 3.434295 8.214549 2.178803 3.928305 1.093648 3.449514 2.178264 8.059714 4.415869 6.327241 2.510919 5.021735 7.686388 6.419205 0.000000 2.924659 10.304297 10.489167 10.778083 4.579732 7.054863 5.796740 8.447975 6.968301 8.217846 6.129102 7.523675 3.435570 9.901607 3.933557 2.180674 3.449731 1.093475 2.178372 9.140738 5.492123 8.005861 5.027353 2.529388 8.005158 6.289761 4.348476 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8493410 0.1174886 0.1085358</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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9316 NPrTT= 48011 LenC2= 7717 LenP2D= 25236.</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= 216 RedAO= T EigKep= 4.58D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28.</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">-1388.86351624824</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.93907438552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075558137278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.15581338092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216738995395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.16068715823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004873777308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.16750943019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006822271966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.16801905212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000509621932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.16805883186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039779738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.16806170446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002872596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.16815372283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092018370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.16815377823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.16815385534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.16815418276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000327414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.16815419303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.16815419357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.16815419361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.16815419362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1389.16815419</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.384962594621e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.223805038838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.974533307041e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   402653184 MDV=   127857253</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857253 LenY=   127810156</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=  23436 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">1.00581593e+00 1.06538052e+00 2.63632077e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036534663 -0.026026891 0.010620502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000445260 -0.034023076 -0.025221611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004383089 -0.008520138 0.046624215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032903298 0.033335785 -0.011874365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014356504 0.040494040 -0.009773700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000266457 -0.015111070 -0.009145885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015701037 -0.025882879 -0.009923496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001514688 -0.003858504 -0.000156642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002691353 0.041649987 0.026390310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014900126 -0.003570832 0.002672817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003467530 -0.004644140 -0.003388683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001240414 -0.012949603 -0.010227783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004149560 0.000027200 -0.000840814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026530470 0.007495034 -0.007057569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002132079 -0.010092532 0.018751590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008499013 0.005319173 -0.013201358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002354057 -0.004763056 0.010680947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009214233 0.001649399 -0.008087257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021861289 0.015285685 -0.006975371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002438555 0.003297063 0.003757715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005621713 -0.000078320 -0.001898063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003062968 -0.003696977 -0.001457823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006324722 0.001327733 0.001053439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002169179 0.003211324 -0.004107858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001214062 0.002051193 0.001817095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003460690 0.002557012 -0.001061408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001680996 -0.003143146 0.004154524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004660836 -0.001339466 -0.002123469</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046624215</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014504967</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19419666805</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19422391694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027248895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19422394807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19422408016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19422410850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19422411200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19422411205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19422411206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1389.19422411</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.383599356747e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.141828835912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.934464497218e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   402653184 MDV=   127857253</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857253 LenY=   127810156</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-100.712596 -24.299682 -24.299090 -24.291104 -18.828428 -14.025388 -10.146583 -9.994030 -9.986451 -9.980468 -9.976854 -9.943961 -9.939777 -9.939287 -9.937249 -9.935558 -9.929374 -9.928888 -9.925249 -9.191593 -7.017422 -7.003573 -7.003261 -1.180465 -1.107851 -1.098489 -1.007814 -0.863336 -0.824378 -0.797110 -0.776243 -0.728751 -0.710603 -0.693856 -0.683874 -0.636873 -0.593501 -0.590391 -0.575386 -0.551240 -0.523047 -0.517035 -0.514477 -0.507117 -0.490994 -0.461664 -0.453348 -0.448924 -0.428746 -0.424107 -0.412474 -0.409375 -0.395467 -0.387243 -0.383214 -0.380776 -0.376430 -0.360996 -0.357316 -0.353732 -0.352419 -0.346860 -0.336710 -0.334200 -0.330783 -0.318941 -0.296909 -0.289580 -0.278515 -0.257840 -0.245545 -0.220286 -0.191088 -0.073865 -0.068123 -0.054115 -0.043891 -0.024385 0.026716 0.037768 0.047239 0.051590 0.065628 0.071418 0.086380 0.101577 0.109954 0.114988 0.126896 0.131122 0.140650 0.141877 0.147363 0.154302 0.173897 0.192097 0.194366 0.204922 0.206501 0.209652 0.237085 0.244375 0.258162 0.260587 0.270065 0.281719 0.287922 0.300591 0.304357 0.311071 0.316289 0.323945 0.326962 0.336090 0.342781 0.347290 0.352064 0.361032 0.364703 0.369211 0.377214 0.378510 0.381729 0.391103 0.395843 0.399526 0.410240 0.414580 0.420383 0.426444 0.439310 0.442129 0.447026 0.457250 0.490114 0.498892 0.520659 0.526665 0.539874 0.574074 0.587919 0.602298 0.606995 0.615646 0.617972 0.632885 0.663434 0.665434 0.675740 0.682228 0.718432 0.733033 0.757033 0.767071 0.773947 0.781231 0.784946 0.825933 0.849769 0.865826 0.868794 0.896486 0.903079 0.932856 0.935691 0.947134 0.954910 0.959713 0.964842 0.997645 1.019732 1.025654 1.028538 1.041793 1.073164 1.093219 1.101442 1.121855 1.146306 1.167402 1.185050 1.201060 1.210325 1.228740 1.296016 1.337042 1.411850 1.436383 1.471159 1.781757 1.815938 1.849740 2.176418 5.865655 5.896192 5.900311 8.792889 22.210536 22.258562 22.402967 22.475560 22.530316 22.544972 22.576759 22.593373 22.629606 22.654878 22.700356 22.742354 22.760715 31.479769 41.554909 52.916648 52.935670 53.063555 217.694016</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">137.016899 37.166793 37.166767 37.167251 29.115621 22.046757 15.965080 15.957164 15.955854 15.956719 15.955700 15.953626 15.955050 15.955193 15.954582 15.954606 15.954190 15.953965 15.954838 21.398107 20.479022 20.497629 20.497618 3.300021 3.872277 3.884264 2.540306 1.860952 1.856898 1.658253 2.318990 1.905741 1.633547 1.783943 2.043977 2.297595 1.884185 1.565505 1.824363 1.694550 1.518524 1.764612 2.145737 2.699905 1.804734 1.621717 1.645327 1.603773 1.500660 1.436972 1.308008 1.200379 1.778143 1.810074 2.845902 2.631579 1.789273 1.892956 1.927811 2.479860 3.259315 1.815761 3.375733 2.458721 1.869798 1.856538 1.372392 1.948952 2.388676 1.156979 1.594288 1.737011 1.655172 1.647516 1.466037 1.784425 1.594154 2.662307 2.157177 3.091275 3.647312 2.571380 1.838388 1.899766 1.618307 1.352218 1.838562 2.101066 1.274713 1.359192 1.463974 1.483311 1.764843 1.552408 1.599945 1.423081 1.045850 1.663822 1.453826 1.520221 2.205491 1.721457 1.409909 1.237799 1.288815 1.445710 1.271333 1.624334 1.602497 1.497227 1.551618 1.891595 1.617429 1.521769 1.641546 1.819506 2.095309 1.797240 1.684108 1.708963 1.930707 1.843990 2.146204 2.153850 2.048911 1.927797 2.010311 1.732659 1.719289 2.079209 2.157386 1.759991 1.977154 2.078400 2.174080 2.406615 2.243511 1.991042 2.219674 2.222831 2.915203 2.466672 3.181200 2.851384 2.006979 2.394804 2.780410 2.297051 2.942962 2.716736 2.526822 2.621403 2.787031 2.957231 2.945421 2.673615 3.140062 3.010007 2.818997 2.952479 3.004539 2.860364 3.013581 3.020966 3.019052 2.914505 3.112316 2.934335 3.232552 3.112716 3.055880 3.109112 3.056655 3.212648 3.186150 3.405298 3.265602 3.212779 2.612655 3.210300 3.055589 2.816551 2.815972 2.996799 2.768413 2.857426 3.082763 2.937825 3.502658 5.730555 6.118938 6.356534 6.451322 16.518938 16.515301 16.579726 34.857970 57.406223 57.407009 57.396455 57.405511 57.408004 57.407685 57.407200 57.393985 57.394187 57.396262 57.398352 57.382774 57.383660 80.071106 105.839692 135.440990 135.438404 135.432527 561.914082</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.383599356747D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6550.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 19:59:58 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl F F F O N C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.000821 -0.151906 -0.151384 -0.149583 -0.299075 -0.702704 0.175198 0.314445 0.385101 -0.521070 -0.314176 -0.424610 0.359900 0.246308 -0.340208 -0.371764 -0.180142 -0.163929 -0.191389 0.255870 0.261227 0.266701 0.270413 0.269003 0.311546 0.328803 0.257877 0.258728</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="68">-14.02539 -10.14658 -9.99403 -9.98645 -9.98047 -9.97685 -9.94396 -9.93978 -9.93929 -9.93725 -9.93556 -9.92937 -9.92889 -9.92525 -9.19159 -7.01742 -7.00357 -7.00326 -1.18047 -1.10785 -1.09849 -1.00781 -0.86334 -0.82438 -0.79711 -0.77624 -0.72875 -0.71060 -0.69386 -0.68387 -0.63687 -0.59350 -0.59039 -0.57539 -0.55124 -0.52305 -0.51704 -0.51448 -0.50712 -0.49099 -0.46166 -0.45335 -0.44892 -0.42875 -0.42411 -0.41247 -0.40937 -0.39547 -0.38724 -0.38321 -0.38078 -0.37643 -0.36100 -0.35732 -0.35373 -0.35242 -0.34686 -0.33671 -0.33420 -0.33078 -0.31894 -0.29691 -0.28958 -0.27851 -0.25784 -0.24555 -0.22029 -0.19109</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.07387 -0.06812 -0.05412 -0.04389 -0.02439 0.02672 0.03777 0.04724 0.05159 0.06563 0.07142 0.08638 0.10158 0.10995 0.11499 0.12690 0.13112 0.14065 0.14188 0.14736 0.15430 0.17390 0.19210 0.19437 0.20492 0.20650 0.20965 0.23709 0.24437 0.25816 0.26059 0.27006 0.28172 0.28792 0.30059 0.30436 0.31107 0.31629 0.32394 0.32696 0.33609 0.34278 0.34729 0.35206 0.36103 0.36470 0.36921 0.37721 0.37851 0.38173 0.39110 0.39584 0.39953 0.41024 0.41458 0.42038 0.42644 0.43931 0.44213 0.44703 0.45725 0.49011 0.49889 0.52066 0.52666 0.53987 0.57407 0.58792 0.60230 0.60700 0.61565 0.61797 0.63289 0.66343 0.66543 0.67574 0.68223 0.71843 0.73303 0.75703 0.76707 0.77395 0.78123 0.78495 0.82593 0.84977 0.86583 0.86879 0.89649 0.90308 0.93286 0.93569 0.94713 0.95491 0.95971 0.96484 0.99764 1.01973 1.02565 1.02854 1.04179 1.07316 1.09322 1.10144 1.12186 1.14631 1.16740 1.18505 1.20106 1.21033 1.22874 1.29602 1.33704 1.41185 1.43638 1.47116 1.78176 1.81594 1.84974 2.17642 5.86566 5.89619 5.90031 8.79289 22.21054 22.25856 22.40297 22.47556 22.53032 22.54497 22.57676 22.59337 22.62961 22.65488 22.70036 22.74235 22.76072 31.47977 41.55491 52.91665 52.93567 53.06356 217.69402</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="216">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="216">-100.71260 -24.29968 -24.29909 -24.29110 -18.82843 -14.02539 -10.14658 -9.99403 -9.98645 -9.98047 -9.97685 -9.94396 -9.93978 -9.93929 -9.93725 -9.93556 -9.92937 -9.92889 -9.92525 -9.19159 -7.01742 -7.00357 -7.00326 -1.18047 -1.10785 -1.09849 -1.00781 -0.86334 -0.82438 -0.79711 -0.77624 -0.72875 -0.71060 -0.69386 -0.68387 -0.63687 -0.59350 -0.59039 -0.57539 -0.55124 -0.52305 -0.51704 -0.51448 -0.50712 -0.49099 -0.46166 -0.45335 -0.44892 -0.42875 -0.42411 -0.41247 -0.40937 -0.39547 -0.38724 -0.38321 -0.38078 -0.37643 -0.36100 -0.35732 -0.35373 -0.35242 -0.34686 -0.33671 -0.33420 -0.33078 -0.31894 -0.29691 -0.28958 -0.27851 -0.25784 -0.24555 -0.22029 -0.19109 -0.07387 -0.06812 -0.05412 -0.04389 -0.02439 0.02672 0.03777 0.04724 0.05159 0.06563 0.07142 0.08638 0.10158 0.10995 0.11499 0.12690 0.13112 0.14065 0.14188 0.14736 0.15430 0.17390 0.19210 0.19437 0.20492 0.20650 0.20965 0.23709 0.24437 0.25816 0.26059 0.27006 0.28172 0.28792 0.30059 0.30436 0.31107 0.31629 0.32394 0.32696 0.33609 0.34278 0.34729 0.35206 0.36103 0.36470 0.36921 0.37721 0.37851 0.38173 0.39110 0.39584 0.39953 0.41024 0.41458 0.42038 0.42644 0.43931 0.44213 0.44703 0.45725 0.49011 0.49889 0.52066 0.52666 0.53987 0.57407 0.58792 0.60230 0.60700 0.61565 0.61797 0.63289 0.66343 0.66543 0.67574 0.68223 0.71843 0.73303 0.75703 0.76707 0.77395 0.78123 0.78495 0.82593 0.84977 0.86583 0.86879 0.89649 0.90308 0.93286 0.93569 0.94713 0.95491 0.95971 0.96484 0.99764 1.01973 1.02565 1.02854 1.04179 1.07316 1.09322 1.10144 1.12186 1.14631 1.16740 1.18505 1.20106 1.21033 1.22874 1.29602 1.33704 1.41185 1.43638 1.47116 1.78176 1.81594 1.84974 2.17642 5.86566 5.89619 5.90031 8.79289 22.21054 22.25856 22.40297 22.47556 22.53032 22.54497 22.57676 22.59337 22.62961 22.65488 22.70036 22.74235 22.76072 31.47977 41.55491 52.91665 52.93567 53.06356 217.69402</array>
                        <matrix cols="216"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">0.74383 1.22402 0.97459 1.01041 1.08835 0.92828 1.78692 1.79784 1.80275 0.22854 0.22788 0.22758 0.72191 0.85874 0.92045 0.66084 0.87540 0.97144 1.13103 0.86124 1.03016 0.91270 1.39490 1.26551 1.24983 0.48865 0.41979 0.41403 1.13104 0.86124 1.03093 0.91332 1.40652 1.33323 1.16456 0.49666 0.46337 0.36985 1.13102 0.86125 1.02981 0.91280 1.26318 1.24231 1.40516 0.41235 0.41121 0.50277 1.13224 0.85945 0.93453 0.91269 0.96522 1.17873 1.31122 0.17701 0.38663 0.47886 1.15901 0.83142 0.81085 0.75412 1.00270 0.97661 1.18238 0.23532 0.22767 0.50353 1.17438 0.81399 0.76766 0.31690 0.74980 0.92418 0.87562 -0.04602 0.06555 0.15669 1.17427 0.81408 0.75424 0.39550 0.86505 0.91553 0.85626 -0.11985 -0.16234 0.16426 1.17436 0.81398 0.76347 0.32977 0.93712 0.83661 0.80695 -0.12773 -0.00620 0.15016 1.17428 0.81407 0.74160 0.57703 0.91109 0.90599 0.82582 0.13833 0.17406 0.25055 1.17432 0.81409 0.74953 0.52088 0.93481 0.89853 0.80327 0.10072 0.08086 0.23237 1.17433 0.81410 0.74647 0.56370 0.89621 0.92354 0.80592 0.05506 0.18397 0.21995 1.17445 0.81405 0.77410 0.31354 0.79457 0.84841 0.88799 -0.05998 0.06542 0.02722 1.17490 0.81369 0.81486 0.37025 0.88436 0.70524 0.68831 0.11062 0.10306 0.08758 1.17434 0.81412 0.75188 0.52286 0.92765 0.85853 0.84306 0.13687 0.13020 0.18138 1.17436 0.81411 0.75190 0.54969 0.89296 0.88081 0.85068 0.04082 0.21393 0.20541 1.17439 0.81410 0.75408 0.52575 0.88529 0.87689 0.85092 -0.05419 0.19400 0.16188 1.17439 0.81412 0.75524 0.51541 0.92734 0.84477 0.84166 0.12392 0.04783 0.13086 1.17449 0.81402 0.74912 0.64939 0.79071 0.85597 0.89029 -0.01320 0.08789 0.12412 0.51091 0.23047 0.51173 0.21924 0.51159 0.22591 0.51083 0.21124 0.51034 0.22537 0.49377 0.19101 0.48668 0.17163 0.51059 0.22937 0.51076 0.22880</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl F F F O N C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.049775 -0.167843 -0.170734 -0.171865 -0.336577 -0.683618 0.201269 0.342985 0.321506 -0.512832 -0.309386 -0.383252 0.360217 0.247122 -0.340887 -0.374653 -0.183095 -0.175544 -0.122807 0.258622 0.269030 0.262503 0.277922 0.264293 0.315220 0.341686 0.260046 0.260445</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">1.12429743e+00 1.27708771e+00 1.21409297e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8577 3.2460 0.3086</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3357</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.6203 -103.0878 -115.0531</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.2150 -4.3967 2.3004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.0333 17.4993 5.5340 -3.2150 -4.3967 2.3004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-92.9652 72.1794 -11.2801 -60.3279 75.9413 -25.6603 -34.1794 10.9474 12.3568 -24.6401</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10362.0935 -1071.0600 -398.1542 406.6753 -156.3209 274.6303 64.6257 -8.6293 -5.0318 -1784.8354 -1620.7670 -254.3836 -23.2416 -17.6051 95.8714</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">-1389.1942241</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.955E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.117E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-17.1246834,13.0102892,4.1143942,-2.3902711,-3.2688466,1.7102605</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H9Cl1F3N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1242974 1.2770877 0.1214093</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.27390381"
                        y3="-1.72970452"
                        z3="0.29815995">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001525 0.000000055 -0.000001939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002100 -0.000016578 -0.000009512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004905 -0.000003639 -0.000008829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014968 -0.000019647 -0.000004088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004670 0.000002774 -0.000000711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001347 0.000000454 0.000003259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007645 0.000003014 0.000006076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003574 0.000004147 -0.000006554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009910 -0.000003020 -0.000002185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004185 -0.000006235 0.000004376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003829 -0.000001599 -0.000002439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008361 -0.000003284 0.000002081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001630 0.000000323 0.000000621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020976 0.000037741 0.000026159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000172 -0.000000250 -0.000001249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000864 0.000001638 0.000000715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000505 -0.000000153 -0.000001588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001113 0.000001134 0.000000396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001026 0.000001792 -0.000002054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000521 -0.000000090 0.000000406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000168 0.000000195 -0.000001062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001644 0.000000601 -0.000003935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000999 -0.000001251 -0.000000634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000299 0.000001787 0.000000835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001307 -0.000001214 0.000001377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000693 -0.000000650 0.000002580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000414 -0.000000437 -0.000001802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000634 0.000002390 -0.000000298</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.59964125"
                        y3="-1.58464576"
                        z3="-0.96131851"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.50140749"
                        y3="-1.31305677"
                        z3="1.28257826"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-5.21575163"
                        y3="0.39212366"
                        z3="-0.02276524"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.10027376"
                        y3="1.31423532"
                        z3="-0.27297437"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.83237991"
                        y3="2.90275912"
                        z3="0.71216406"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.19472011"
                        y3="0.73712626"
                        z3="-0.1914216"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.84427868"
                        y3="-0.15053744"
                        z3="-0.08256208"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1968552"
                        y3="1.62850969"
                        z3="0.30631018"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.53266464"
                        y3="1.15446867"
                        z3="0.35828675"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.51187904"
                        y3="-0.55336326"
                        z3="-0.64798467"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.84489095"
                        y3="-1.01311286"
                        z3="-0.58962187"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.26835267"
                        y3="0.51858966"
                        z3="-0.14503564"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.25223045"
                        y3="-0.64676344"
                        z3="0.04182268"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.36456407"
                        y3="-0.55345524"
                        z3="0.77240322"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.37913188"
                        y3="0.91886255"
                        z3="-0.91837705"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.59075454"
                        y3="-1.24067424"
                        z3="0.90568328"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.60706816"
                        y3="0.23575392"
                        z3="-0.78149065"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.6935919"
                        y3="-0.8383489"
                        z3="0.12616786"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.32590065"
                        y3="1.80879663"
                        z3="0.7339516"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.27374935"
                        y3="-1.197558"
                        z3="-1.05372198"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.10193554"
                        y3="-2.01316951"
                        z3="-0.94737636"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5042638"
                        y3="-0.84563341"
                        z3="1.38159739"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.27474965"
                        y3="1.75463568"
                        z3="-1.61588707"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.5215673"
                        y3="3.55854052"
                        z3="1.06606712"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.13915509"
                        y3="3.19022491"
                        z3="0.62881814"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.68416742"
                        y3="-2.07018525"
                        z3="1.61226132"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.47627673"
                        y3="0.532782"
                        z3="-1.37473472"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.5934095999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H9ClF3NO/c14-9-2-4-10(5-3-9)19-12-6-1-8(7-11(12)18)13(15,16)17/h1-7H,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,18,15,16,11,10,8,19,13,9,7,14,1,2,3,4,6,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClFFFONC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;;s6s7;s8s9;s7;s8s11;s5;s2s3s4s8;s13;s13;s15;s16;s1s17s18;s10;s11;s12;s15;s16;s6;s6;s17;s18;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000067677</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H9ClF3NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.2739"
                        y3="-1.72971"
                        z3="0.29816"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.59964"
                        y3="-1.58465"
                        z3="-0.96132"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.50141"
                        y3="-1.31306"
                        z3="1.28258"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-5.21575"
                        y3="0.39212"
                        z3="-0.02277"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.10027"
                        y3="1.31424"
                        z3="-0.27297"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.83238"
                        y3="2.90276"
                        z3="0.71216"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.19472"
                        y3="0.73713"
                        z3="-0.19142"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.84428"
                        y3="-0.15054"
                        z3="-0.08256"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.19686"
                        y3="1.62851"
                        z3="0.30631"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.53267"
                        y3="1.15447"
                        z3="0.35829"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.51188"
                        y3="-0.55336"
                        z3="-0.64799"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.84489"
                        y3="-1.01311"
                        z3="-0.58962"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.26835"
                        y3="0.51859"
                        z3="-0.14504"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.25223"
                        y3="-0.64676"
                        z3="0.04182"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.36456"
                        y3="-0.55346"
                        z3="0.7724"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.37913"
                        y3="0.91886"
                        z3="-0.91838"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.59076"
                        y3="-1.24067"
                        z3="0.90568"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.60707"
                        y3="0.23575"
                        z3="-0.78149"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.69359"
                        y3="-0.83835"
                        z3="0.12617"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.3259"
                        y3="1.8088"
                        z3="0.73395"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.27375"
                        y3="-1.19756"
                        z3="-1.05372"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.10194"
                        y3="-2.01317"
                        z3="-0.94738"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.50426"
                        y3="-0.84563"
                        z3="1.3816"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.27475"
                        y3="1.75464"
                        z3="-1.61589"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.52157"
                        y3="3.55854"
                        z3="1.06607"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.13916"
                        y3="3.19022"
                        z3="0.62882"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.68417"
                        y3="-2.07018"
                        z3="1.61226"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.47628"
                        y3="0.53278"
                        z3="-1.37474"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 9 Cl 1 F 3 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.5934095999998</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/C13H9ClF3NO/c14-9-2-4-10(5-3-9)19-12-6-1-8(7-11(12)18)13(15,16)17/h1-7H,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,18,15,16,11,10,8,19,13,9,7,14,1,2,3,4,6,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClFFFONC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;;s6s7;s8s9;s7;s8s11;s5;s2s3s4s8;s13;s13;s15;s16;s1s17s18;s10;s11;s12;s15;s16;s6;s6;s17;s18;/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-4368.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=000067677-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000067677</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000072 0.000025 0.047363 0.014017</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">-1.439558e-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">1434.5707070667</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.273904"
                                 y3="-1.729705"
                                 z3="0.29816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.599641"
                                 y3="-1.584646"
                                 z3="-0.961319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.501407"
                                 y3="-1.313057"
                                 z3="1.282578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-5.215752"
                                 y3="0.392124"
                                 z3="-0.022765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.100274"
                                 y3="1.314235"
                                 z3="-0.272974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.83238"
                                 y3="2.902759"
                                 z3="0.712164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.19472"
                                 y3="0.737126"
                                 z3="-0.191422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.844279"
                                 y3="-0.150537"
                                 z3="-0.082562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.196855"
                                 y3="1.62851"
                                 z3="0.30631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.532665"
                                 y3="1.154469"
                                 z3="0.358287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.511879"
                                 y3="-0.553363"
                                 z3="-0.647985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.844891"
                                 y3="-1.013113"
                                 z3="-0.589622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.268353"
                                 y3="0.51859"
                                 z3="-0.145036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.25223"
                                 y3="-0.646763"
                                 z3="0.041823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.364564"
                                 y3="-0.553455"
                                 z3="0.772403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.379132"
                                 y3="0.918863"
                                 z3="-0.918377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.590755"
                                 y3="-1.240674"
                                 z3="0.905683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.607068"
                                 y3="0.235754"
                                 z3="-0.781491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.693592"
                                 y3="-0.838349"
                                 z3="0.126168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.325901"
                                 y3="1.808797"
                                 z3="0.733952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.273749"
                                 y3="-1.197558"
                                 z3="-1.053722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.101936"
                                 y3="-2.01317"
                                 z3="-0.947376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.504264"
                                 y3="-0.845633"
                                 z3="1.381597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.27475"
                                 y3="1.754636"
                                 z3="-1.615887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.521567"
                                 y3="3.558541"
                                 z3="1.066067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.139155"
                                 y3="3.190225"
                                 z3="0.628818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.684167"
                                 y3="-2.070185"
                                 z3="1.612261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.476277"
                                 y3="0.532782"
                                 z3="-1.374735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 9 Cl 1 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.5934095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClF3NO/c14-9-2-4-10(5-3-9)19-12-6-1-8(7-11(12)18)13(15,16)17/h1-7H,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,18,15,16,11,10,8,19,13,9,7,14,1,2,3,4,6,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClFFFONC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;;s6s7;s8s9;s7;s8s11;s5;s2s3s4s8;s13;s13;s15;s16;s1s17s18;s10;s11;s12;s15;s16;s6;s6;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 10.947206 0.000000 10.828204 2.262407 0.000000 11.688342 2.273345 2.263151 0.000000 6.029777 6.431669 6.379752 6.387885 0.000000 8.492961 6.093407 5.617850 5.104641 2.688691 0.000000 6.940320 5.038521 4.992342 5.035696 1.420111 2.431675 0.000000 9.261748 2.431086 2.441543 2.433504 4.212044 3.741917 2.796419 0.000000 8.190843 4.848733 4.530561 4.217638 2.389799 1.386099 1.430586 2.455654 0.000000 9.267024 3.676479 3.289216 2.815196 3.690835 2.464288 2.437692 1.412265 1.418381 0.000000 6.951678 4.227472 4.496726 4.838519 2.495515 3.727936 1.405134 2.433529 2.477991 2.830698 0.000000 8.198567 2.837861 3.263767 3.695771 3.767069 4.248986 2.438230 1.414187 2.863707 2.463732 1.411275 0.000000 4.614726 7.229057 7.157001 7.486172 1.419094 4.004198 2.473184 5.156611 3.666511 4.869030 3.021875 4.411638 0.000000 10.584799 1.416550 1.430213 1.418391 5.709108 4.974318 4.293360 1.498011 3.818656 2.510277 3.804574 2.515595 6.626535 0.000000 4.109916 7.250469 6.926675 7.680339 2.485862 4.708449 3.023986 5.293898 4.202609 5.203013 3.208025 4.448135 1.414295 6.657658 0.000000 4.107868 8.362429 8.481071 8.657460 2.401262 4.932681 3.651563 6.369698 4.789897 6.052663 4.168996 5.579519 1.411419 7.849258 2.460855 0.000000 2.794195 8.407532 8.101258 9.004588 3.757564 6.063795 4.409666 6.601113 5.613615 6.597926 4.440483 5.642160 2.438804 7.912736 1.411941 2.834710 0.000000 2.794104 9.386676 9.466970 9.853320 3.703959 6.239512 4.863818 7.494017 6.067009 7.288273 5.181134 6.574516 2.440217 8.941132 2.840116 1.411808 2.461562 0.000000 1.822494 9.386361 9.279582 9.986558 4.207715 6.698929 5.145734 7.572064 6.388678 7.499600 5.270432 6.579868 2.792243 8.948271 2.433753 2.430365 1.409169 1.408910 0.000000 10.240467 4.001476 3.380647 2.480145 4.566127 2.723027 3.436436 2.176613 2.179041 1.094757 3.925337 3.450857 5.808006 2.714204 6.161421 6.962732 7.561012 8.228185 8.466939 0.000000 6.173542 4.889612 5.317307 5.807287 2.757139 4.599399 2.169338 3.429505 3.463961 3.924508 1.093993 2.176705 2.783760 4.689145 2.849756 3.760447 3.852747 4.572324 4.588702 5.019106 0.000000 8.472686 2.534237 3.349674 4.041806 4.666968 5.341554 3.431190 2.183662 3.956354 3.453146 2.179209 1.092783 5.113999 2.733011 5.003802 6.216089 6.036332 7.077847 6.979391 4.351136 2.514043 0.000000 4.970401 6.579746 6.024647 6.975879 2.750608 4.467492 2.804650 4.640770 3.817548 4.619996 2.875666 3.889806 2.185302 5.913693 1.093893 3.452312 2.176234 3.933922 3.427531 5.549409 2.751145 4.448813 0.000000 4.979873 8.578187 8.847624 8.745462 2.593398 4.858655 3.886084 6.589635 4.868881 6.163086 4.538970 5.909685 2.168882 8.072803 3.443785 1.093587 3.928111 2.185930 3.430953 7.006659 4.247056 6.599396 4.345219 0.000000 9.451169 6.327496 5.714787 4.985855 3.701890 1.015025 3.361872 4.101972 2.099450 2.702376 4.567844 4.872973 5.007152 5.117634 5.665401 5.909549 7.013845 7.212111 7.671001 2.535257 5.507916 5.952709 5.352753 5.783736 0.000000 7.870844 6.912606 6.499367 6.076920 2.292666 1.016594 2.608057 4.535155 2.080358 3.369883 4.008556 4.805110 3.502851 5.860998 4.357545 4.248570 5.623439 5.538964 6.101226 3.731757 4.701244 5.880663 4.326471 4.114799 1.756372 0.000000 2.923957 8.687954 8.227123 9.377891 4.656706 6.777872 5.116643 7.012709 6.261807 7.114762 5.001626 6.044516 3.434294 8.214548 2.178803 3.928305 1.093648 3.449514 2.178263 8.059713 4.415868 6.327241 2.510918 5.021735 7.686387 6.419204 0.000000 2.924660 10.304297 10.489166 10.778084 4.579732 7.054863 5.796740 8.447975 6.968301 8.217847 6.129102 7.523676 3.435569 9.901607 3.933557 2.180674 3.449731 1.093475 2.178372 9.140739 5.492124 8.005862 5.027353 2.529388 8.005158 6.289761 4.348476 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H9ClF3NO</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="6.137951"
                                 y3="-1.233793"
                                 z3="0.245947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.721647"
                                 y3="-1.777878"
                                 z3="-1.02465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.642161"
                                 y3="-1.52668"
                                 z3="1.222363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-5.464786"
                                 y3="0.143812"
                                 z3="-0.063949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.778441"
                                 y3="1.475489"
                                 z3="-0.295955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.253379"
                                 y3="2.92405"
                                 z3="0.705261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.47653"
                                 y3="0.814892"
                                 z3="-0.22264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.063143"
                                 y3="-0.243545"
                                 z3="-0.127229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.534459"
                                 y3="1.633708"
                                 z3="0.284215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.836818"
                                 y3="1.07366"
                                 z3="0.329104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.709321"
                                 y3="-0.488003"
                                 z3="-0.694524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.009814"
                                 y3="-1.033684"
                                 z3="-0.643081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.995502"
                                 y3="0.755647"
                                 z3="-0.175874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.436086"
                                 y3="-0.831241"
                                 z3="-0.01028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.160486"
                                 y3="-0.318549"
                                 z3="0.729175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.078386"
                                 y3="1.235937"
                                 z3="-0.943201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.428519"
                                 y3="-0.926501"
                                 z3="0.855924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.347892"
                                 y3="0.632156"
                                 z3="-0.812797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.503347"
                                 y3="-0.444606"
                                 z3="0.082438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.670894"
                                 y3="1.670871"
                                 z3="0.711397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.116521"
                                 y3="-1.075245"
                                 z3="-1.106779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.201453"
                                 y3="-2.044038"
                                 z3="-1.012721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.320633"
                                 y3="-0.672857"
                                 z3="1.333917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.920442"
                                 y3="2.071279"
                                 z3="-1.631088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.983709"
                                 y3="3.529698"
                                 z3="1.065934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.302446"
                                 y3="3.274724"
                                 z3="0.626408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.575107"
                                 y3="-1.756411"
                                 z3="1.552938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.196315"
                                 y3="0.991695"
                                 z3="-1.401523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 9 Cl 1 F 3 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.5934095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClF3NO/c14-9-2-4-10(5-3-9)19-12-6-1-8(7-11(12)18)13(15,16)17/h1-7H,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,18,15,16,11,10,8,19,13,9,7,14,1,2,3,4,6,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClFFFONC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;;s6s7;s8s9;s7;s8s11;s5;s2s3s4s8;s13;s13;s15;s16;s1s17s18;s10;s11;s12;s15;s16;s6;s6;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8493409 0.1174886 0.1085358</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= 9316 NPrTT= 48011 LenC2= 7717 LenP2D= 25236.</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= 216 RedAO= T EigKep= 4.58D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28.</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">-1388.89940821299</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.94573269616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046324483162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.17637004361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230637347455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.18367911469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007309071074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19250681313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008827698445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19395997963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001453166501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19405942475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099445117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19406618656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006761810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19406905918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002872623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19423030490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161245721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19423044980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19423032421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000125591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19423057435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19423057659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19423057677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19423057682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.19423057679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-1389.19423058</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.383599383555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.141828849654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.934464528455e+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=279905332.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161518 IEndB=      161518 NGot=   402653184 MDV=   127856901</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127856901 LenY=   127809804</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=  23436 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652684 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=279752396.</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= 23436 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.20D-14 1.15D-09 XBig12= 5.12D+02 1.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.20D-14 1.15D-09 XBig12= 8.82D+01 1.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.20D-14 1.15D-09 XBig12= 4.48D-01 1.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.20D-14 1.15D-09 XBig12= 6.65D-04 4.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.20D-14 1.15D-09 XBig12= 1.73D-07 3.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.20D-14 1.15D-09 XBig12= 1.80D-11 5.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.20D-14 1.15D-09 XBig12= 4.19D-15 8.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 431 with 87 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 169.44 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">258.536 -10.337 152.657 -11.197 -1.752 97.140</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">426.297 -17.034 326.511 -31.517 -4.239 180.297</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">PT1651.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 20:07:14 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-100.71260 -24.29968 -24.29909 -24.29110 -18.82842 -14.02539 -10.14658 -9.99403 -9.98645 -9.98047 -9.97685 -9.94397 -9.93977 -9.93928 -9.93724 -9.93555 -9.92938 -9.92890 -9.92525 -9.19159 -7.01742 -7.00357 -7.00326 -1.18046 -1.10785 -1.09849 -1.00781 -0.86334 -0.82437 -0.79712 -0.77624 -0.72875 -0.71060 -0.69386 -0.68388 -0.63687 -0.59350 -0.59039 -0.57539 -0.55124 -0.52305 -0.51703 -0.51447 -0.50711 -0.49099 -0.46166 -0.45335 -0.44892 -0.42875 -0.42411 -0.41248 -0.40938 -0.39547 -0.38724 -0.38321 -0.38077 -0.37643 -0.36099 -0.35731 -0.35373 -0.35242 -0.34686 -0.33671 -0.33420 -0.33078 -0.31894 -0.29691 -0.28958 -0.27851 -0.25784 -0.24555 -0.22029 -0.19109</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.07387 -0.06812 -0.05411 -0.04390 -0.02438 0.02672 0.03777 0.04724 0.05159 0.06563 0.07142 0.08638 0.10158 0.10996 0.11499 0.12690 0.13112 0.14065 0.14188 0.14736 0.15431 0.17389 0.19210 0.19438 0.20491 0.20650 0.20965 0.23709 0.24438 0.25818 0.26059 0.27009 0.28172 0.28792 0.30059 0.30437 0.31111 0.31630 0.32394 0.32697 0.33609 0.34279 0.34730 0.35206 0.36102 0.36471 0.36920 0.37722 0.37852 0.38173 0.39111 0.39585 0.39954 0.41024 0.41457 0.42039 0.42645 0.43931 0.44212 0.44702 0.45724 0.49011 0.49889 0.52067 0.52667 0.53987 0.57407 0.58792 0.60231 0.60699 0.61565 0.61799 0.63289 0.66343 0.66542 0.67573 0.68223 0.71845 0.73303 0.75704 0.76707 0.77395 0.78124 0.78494 0.82594 0.84978 0.86583 0.86880 0.89650 0.90308 0.93285 0.93569 0.94714 0.95491 0.95971 0.96484 0.99764 1.01975 1.02567 1.02854 1.04181 1.07316 1.09322 1.10144 1.12185 1.14631 1.16739 1.18507 1.20105 1.21032 1.22874 1.29602 1.33705 1.41186 1.43639 1.47118 1.78175 1.81594 1.84975 2.17644 5.86561 5.89620 5.90030 8.79287 22.21054 22.25857 22.40297 22.47556 22.53031 22.54498 22.57675 22.59338 22.62960 22.65488 22.70035 22.74236 22.76071 31.47977 41.55491 52.91665 52.93567 53.06356 217.69401</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl F F F O N C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.049791 -0.167845 -0.170745 -0.171873 -0.336562 -0.683590 0.201209 0.342878 0.321509 -0.512793 -0.309300 -0.383341 0.360230 0.247219 -0.340931 -0.374668 -0.183071 -0.175604 -0.122761 0.258608 0.269023 0.262542 0.277974 0.264293 0.315215 0.341673 0.260036 0.260465</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl F F F O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.049791 -0.167845 -0.170745 -0.171873 -0.336562 -0.026702 0.201209 0.342878 0.321509 -0.254185 -0.040277 -0.120799 0.360230 0.247219 -0.062957 -0.110375 0.076965 0.084861 -0.122761</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">1.03937488e+00 1.34570005e+00 1.37471302e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.58535524e+02 -1.03369449e+01 1.52657480e+02 -1.11972228e+01 -1.75152429e+00 9.71399073e+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">-0.0017 0.0005 0.0010 2.3609 3.9291 9.9724 19.1620 24.7438 34.1410</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">19.0866 24.6416 34.1304 49.5358 95.3907 114.2223 163.5395 175.5120 192.5063 237.8650 261.4886 282.8627 313.1926 338.8536 359.6966 371.6585 398.1523 407.7697 414.8183 436.7603 468.2761 483.4102 491.3739 495.9760 533.8707 540.8941 597.7030 620.2508 632.2700 650.6999 678.1812 695.7161 722.7078 753.6273 805.6475 819.0627 830.6701 832.7480 870.6023 897.4986 934.8534 945.5514 960.2163 975.2126 994.6391 1010.0643 1019.0360 1069.1131 1075.8439 1103.4424 1132.1127 1162.2318 1180.4217 1207.3607 1252.6641 1280.5159 1288.1609 1330.2167 1367.7266 1398.6444 1416.2114 1456.3939 1467.5020 1511.6838 1587.2155 1592.2879 1606.0997 1612.1970 1640.3120 3154.6261 3156.9592 3159.1258 3162.4587 3176.8206 3181.8403 3182.1358 3564.1165 3709.8997</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">10.8483 6.7507 9.2673 4.7806 9.5081 9.0446 9.0730 5.3844 8.0227 6.0762 6.2511 6.9937 8.2404 8.6878 4.4655 6.5990 1.5501 3.9618 3.0322 3.2663 4.7560 3.5719 3.3954 1.4014 5.6209 6.1254 9.3448 7.8649 6.4870 5.4598 9.1300 4.0641 4.2842 5.0108 1.3858 1.2638 1.9051 3.3462 1.5433 7.1908 1.3332 1.3226 1.3386 10.8308 4.0055 2.4874 4.5554 2.6782 2.1651 1.3013 2.0165 1.3817 1.5633 4.1782 2.4871 1.3835 1.3157 2.9659 6.7347 3.7834 8.2627 4.4842 2.3852 3.6600 7.3374 6.0371 6.6230 1.5881 2.9832 1.0919 1.0890 1.0885 1.0889 1.0971 1.0973 1.0971 1.0447 1.1045</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0023 0.0024 0.0064 0.0069 0.0510 0.0695 0.1430 0.0977 0.1752 0.2026 0.2518 0.3297 0.4762 0.5877 0.3404 0.5371 0.1448 0.3881 0.3074 0.3671 0.6145 0.4918 0.4830 0.2031 0.9439 1.0559 1.9669 1.7827 1.5279 1.3620 2.4741 1.1590 1.3184 1.6767 0.5300 0.4995 0.7745 1.3672 0.6892 3.4127 0.6865 0.6967 0.7272 6.0689 2.3348 1.4952 2.7871 1.8036 1.4765 0.9335 1.5228 1.0997 1.2834 3.5885 2.2994 1.3366 1.2863 3.0921 7.4228 4.3606 9.7640 5.6039 3.0265 4.9278 10.8910 9.0182 10.0659 2.4321 4.7291 6.4023 6.3948 6.4007 6.4163 6.5234 6.5454 6.5453 7.8190 8.9568</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.4284 0.2315 0.1843 0.6920 0.7992 0.1545 1.4931 0.3292 0.2335 8.6482 15.2451 0.1676 5.7995 6.1239 29.3533 3.3873 127.1278 19.8044 0.7686 6.1392 21.9402 33.7426 21.0439 79.8637 7.5671 3.2885 20.0699 8.2086 16.2382 1.5401 8.9982 3.0333 2.4899 6.4427 55.0191 11.4408 33.2125 63.3824 55.1247 67.3914 1.0410 0.2977 0.3449 218.4177 60.5823 54.5445 190.5887 68.1610 60.0275 14.3880 97.6754 35.2977 26.6803 656.1824 86.1508 1.3813 0.2245 196.4146 0.6669 3.7795 21.8797 87.0044 253.7814 98.1029 4.2271 49.1670 12.2221 25.3436 257.5438 4.2649 8.0791 0.4030 2.6841 2.0535 0.6954 0.5532 87.3956 41.8514</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">17 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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                        z3="-0.022765"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.100274"
                        y3="1.314235"
                        z3="-0.272974"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.83238"
                        y3="2.902759"
                        z3="0.712164"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.19472"
                        y3="0.737126"
                        z3="-0.191422"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.844279"
                        y3="-0.150537"
                        z3="-0.082562"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.196855"
                        y3="1.62851"
                        z3="0.30631"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.532665"
                        y3="1.154469"
                        z3="0.358287"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.511879"
                        y3="-0.553363"
                        z3="-0.647985"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.844891"
                        y3="-1.013113"
                        z3="-0.589622"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.268353"
                        y3="0.51859"
                        z3="-0.145036"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.25223"
                        y3="-0.646763"
                        z3="0.041823"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.364564"
                        y3="-0.553455"
                        z3="0.772403"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.379132"
                        y3="0.918863"
                        z3="-0.918377"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.590755"
                        y3="-1.240674"
                        z3="0.905683"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.607068"
                        y3="0.235754"
                        z3="-0.781491"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.693592"
                        y3="-0.838349"
                        z3="0.126168"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.325901"
                        y3="1.808797"
                        z3="0.733952"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.273749"
                        y3="-1.197558"
                        z3="-1.053722"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.101936"
                        y3="-2.01317"
                        z3="-0.947376"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.504264"
                        y3="-0.845633"
                        z3="1.381597"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.27475"
                        y3="1.754636"
                        z3="-1.615887"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.521567"
                        y3="3.558541"
                        z3="1.066067"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.139155"
                        y3="3.190225"
                        z3="0.628818"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.684167"
                        y3="-2.070185"
                        z3="1.612261"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.476277"
                        y3="0.532782"
                        z3="-1.374735"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.5934095999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H9ClF3NO/c14-9-2-4-10(5-3-9)19-12-6-1-8(7-11(12)18)13(15,16)17/h1-7H,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,17,18,15,16,11,10,8,19,13,9,7,14,1,2,3,4,6,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClFFFONC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;;s6s7;s8s9;s7;s8s11;s5;s2s3s4s8;s13;s13;s15;s16;s1s17s18;s10;s11;s12;s15;s16;s6;s6;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
