<?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-KIMIK2111</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000121939</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-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="F"
                        id="a1"
                        x3="2.0518"
                        y3="-2.0465"
                        z3="-0.4611"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.7886"
                        y3="-0.7888"
                        z3="-0.8288"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.6096"
                        y3="-0.7866"
                        z3="1.7784"/>
                  <atom elementType="O" id="a4" x3="2.5952" y3="1.2385" z3="1.6702"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.1995"
                        y3="1.5356"
                        z3="-1.0280"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.6449"
                        y3="-0.0897"
                        z3="0.2201"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.4590"
                        y3="-1.4793"
                        z3="0.6054"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.8442"
                        y3="0.4138"
                        z3="-0.6041"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7215"
                        y3="0.3031"
                        z3="-0.3978"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1959"
                        y3="0.1623"
                        z3="-0.6281"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.6569"
                        y3="1.3142"
                        z3="-0.0672"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4503"
                        y3="-0.8836"
                        z3="-1.0377"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.1399"
                        y3="1.1434"
                        z3="-0.3865"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0399"
                        y3="0.3048"
                        z3="1.0993"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.9074"
                        y3="-0.3411"
                        z3="0.0659"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.1490"
                        y3="-0.7821"
                        z3="-0.1877"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.0026"
                        y3="0.0815"
                        z3="-1.7069"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.5257"
                        y3="1.3738"
                        z3="1.0196"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.3318"
                        y3="2.2715"
                        z3="-0.4881"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.2746"
                        y3="-0.9574"
                        z3="-2.1158"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.2751"
                        y3="1.1188"
                        z3="-1.4746"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.6788"
                        y3="2.0119"
                        z3="0.0116"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.2148"
                        y3="1.5910"
                        z3="-0.9526"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.8348"
                        y3="2.3495"
                        z3="-0.5358"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.8125"
                        y3="-0.7257"
                        z3="2.7362"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.8931"
                        y3="-2.1377"
                        z3="1.1296"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.4441"
                        y3="-1.6942"
                        z3="0.4966"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.8123"
                        y3="0.1159"
                        z3="-0.6600"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.6080"
                        y3="1.2854"
                        z3="-1.0647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 F 2 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.09730639999992</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/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4,14H,1-3,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,12,14,15,9,1,2,7,8,5,6,3,4/E:(8,9)(10,11)/CRV:5.3,6.3,13.2,15.1/rA:29FFOO1NN2NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s2s9;s6s11;s3s4s9;s6s7s8;s10;s10;s11;s11;s12;s13;s13;s5;s5;s3;s7;s7;s8;s8;/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-27878.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=000121939.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000121939</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 12 14 25 14 9 23 24 13 15 15 26 27 15 28 29 10 12 14 11 16 17 13 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.3578 1.3578 1.3555 0.9809 1.2272 1.4645 1.0196 1.0187 1.4641 1.2965 1.3751 1.0142 1.0141 1.3771 1.0144 1.0137 1.5493 1.5326 1.5306 1.5391 1.0976 1.099 1.5266 1.0963 1.0951 1.0948 1.0967 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">14 9 9 23 13 15 15 26 15 15 28 5 5 5 10 10 12 9 9 9 11 11 16 10 10 10 13 13 18 1 1 1 2 2 9 6 6 6 11 11 21 3 3 4 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">25 23 24 24 15 26 27 27 28 29 29 10 12 14 12 14 14 11 16 17 16 17 17 13 18 19 18 19 19 2 9 20 9 20 20 11 21 22 21 22 22 4 9 9 7 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">111.9326 109.8114 110.3431 106.1027 116.7387 121.0865 121.532 117.3815 120.9996 122.2687 116.7316 109.507 108.4676 110.6144 109.6227 110.5081 108.079 115.0515 109.1454 109.0145 108.882 108.3802 105.9822 112.2296 109.6124 110.4683 109.2498 107.8067 107.3351 106.4832 110.2607 108.2608 110.5117 108.3236 112.7698 110.0388 110.4656 110.3059 109.2553 108.2264 108.4978 121.5438 115.0299 123.3665 120.296 127.8801 111.8239</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">25 25 23 23 23 24 24 24 15 15 15 13 13 26 26 27 27 28 28 29 29 5 5 5 12 12 12 14 14 14 5 5 5 10 10 10 14 14 14 5 5 10 10 12 12 9 9 9 16 16 16 17 17 17 10 10 10 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">14 14 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">4 9 10 12 14 10 12 14 11 21 22 7 8 6 8 6 8 6 7 6 7 11 16 17 11 16 17 11 16 17 1 2 20 1 2 20 1 2 20 3 4 3 4 3 4 13 18 19 13 18 19 13 18 19 6 21 22 6 21 22 6 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-0.9544 -178.232 -174.9043 -55.3053 63.066 68.4811 -171.9199 -53.5486 177.8193 -61.4637 58.4818 -179.9974 0.0027 0.002 -179.998 179.9742 -0.0258 -179.983 0.017 0.1603 -179.8397 -59.4851 177.8035 62.468 -178.3719 58.9167 -56.4188 62.6082 -60.1032 -175.4387 178.853 61.4001 -60.0038 -61.6204 -179.0733 59.5228 58.8866 -58.5662 -179.9701 178.6576 1.4356 57.2174 -120.0046 -62.7346 120.0434 177.3062 -61.1114 56.9636 -59.8414 61.7409 179.8159 55.0112 176.5936 -65.3314 61.2808 -60.1615 -178.1211 -60.5087 178.049 60.0894 -176.8457 61.7119 -56.2477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6266 LenP2D= 20820.</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= 178 RedAO= T EigKep= 2.23D-03 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 26 out of a maximum of 148</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="81">0.00125 0.00182 0.00226 0.00292 0.00360 0.00433 0.00536 0.00766 0.01817 0.02233 0.02242 0.02456 0.02695 0.03069 0.03306 0.03494 0.03699 0.04127 0.04687 0.04832 0.05055 0.05423 0.05660 0.05934 0.06103 0.06712 0.08050 0.08411 0.08642 0.10699 0.11904 0.12433 0.13085 0.13803 0.14754 0.15459 0.15958 0.16065 0.16094 0.16180 0.16245 0.16508 0.16810 0.20641 0.21948 0.22104 0.23073 0.23123 0.24556 0.24888 0.25206 0.25612 0.26202 0.27764 0.28427 0.28853 0.30265 0.30735 0.33781 0.33973 0.34080 0.34171 0.34245 0.34336 0.34434 0.35624 0.37417 0.40808 0.44439 0.44640 0.45297 0.45360 0.45474 0.46912 0.48171 0.49512 0.51367 0.52325 0.53913 0.70302 0.90175</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.05793916D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00064730 0.00000042</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">2.69966 2.72656 2.62734 1.88240 2.36164 2.77400 1.93839 1.93336 2.78576 2.47989 2.65257 1.92584 1.92595 2.65520 1.92277 1.91911 2.93853 2.93182 2.94063 2.91660 2.08199 2.09613 2.92156 2.09127 2.09730 2.08480 2.11006 2.11109 1.91287 1.97865 1.97896 1.94987 2.08707 1.99891 2.08314 2.05074 2.10352 2.08477 2.06220 1.93855 1.83108 1.93906 1.89346 1.93833 1.91993 2.00189 1.91068 1.87418 1.88227 1.90930 1.88239 1.93609 1.91866 1.95022 1.88956 1.88859 1.87872 1.85008 1.98474 1.89822 1.90823 1.88095 1.93703 1.90721 1.94157 1.96398 1.88865 1.89493 1.86533 2.14101 1.96602 2.17614 2.08764 2.21496 1.98042 -0.04015 3.10739 2.87464 -1.36621 0.70777 0.62735 2.66969 -1.53951 2.89223 -1.30671 0.78587 -2.98973 0.13115 0.03789 -3.08565 -2.52830 0.63135 -2.72821 0.39375 0.13654 -3.02469 -1.12510 3.03992 1.00075 -3.12892 1.03610 -1.00307 1.04218 -1.07598 -3.11515 -3.00901 1.21043 -0.86215 -0.93603 -2.99978 1.21083 1.18737 -0.87639 -2.94896 3.08814 -0.04737 0.92115 -2.21436 -1.17528 1.97239 -3.12274 -1.03342 1.05138 -0.98911 1.10021 -3.09818 1.05383 -3.14004 -1.05524 1.03857 -1.07809 -3.09663 -1.06806 3.09847 1.07993 -3.09952 1.06702 -0.95153</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">-0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00005 0.00005 0.00000 0.00001 0.00003 -0.00005 0.00000 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">-0.00010 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00010 0.00007 -0.00016 0.00005 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00017 0.00009 0.00028 0.00013 0.00031 -0.00013 -0.00008 0.00000 0.00010 -0.00011 0.00003 -0.00003 0.00002 -0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00003 0.00000 -0.00005 -0.00002 0.00001 0.00004 0.00003 -0.00006 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00015 0.00016 0.00002 0.00004 0.00007 0.00017 0.00019 0.00007 0.00016 0.00019 -0.00045 -0.00050 -0.00044 -0.00004 -0.00014 -0.00036 -0.00027 -0.00128 -0.00119 -0.00039 -0.00049 0.00005 -0.00005 0.00012 0.00011 0.00012 -0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00005 -0.00010 -0.00013 -0.00005 -0.00004 -0.00006 0.00001 -0.00004 -0.00007 0.00001 0.00031 0.00032 0.00041 0.00043 0.00038 0.00039 0.00005 0.00004 0.00003 0.00007 0.00006 0.00005 0.00003 0.00003 0.00001 -0.00011 -0.00013 -0.00009 -0.00011 -0.00013 -0.00009 -0.00011 -0.00013 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">-0.00006 0.00002 0.00002 0.00000 0.00001 0.00003 0.00002 0.00001 -0.00012 0.00000 0.00003 -0.00006 0.00000 -0.00007 -0.00001 0.00000 -0.00006 0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00003 -0.00006 -0.00005 -0.00005 -0.00009 0.00000 0.00016 0.00009 0.00008 0.00006 -0.00003 -0.00001 -0.00002 -0.00001 0.00007 -0.00003 -0.00002 0.00001 -0.00006 0.00002 -0.00004 0.00004 0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00005 -0.00001 0.00000 0.00005 -0.00004 0.00000 0.00000 0.00004 0.00013 0.00010 -0.00010 -0.00007 -0.00013 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00077 0.00072 0.00076 0.00099 0.00093 0.00098 -0.00053 -0.00055 -0.00054 -0.00015 0.00013 0.00076 0.00052 0.00017 -0.00007 0.00012 0.00037 0.00022 0.00048 0.00003 -0.00001 -0.00001 0.00007 0.00003 0.00004 0.00009 0.00005 0.00005 -0.00008 -0.00004 -0.00001 -0.00013 -0.00009 -0.00006 -0.00016 -0.00013 -0.00010 -0.00015 -0.00011 -0.00016 -0.00012 -0.00011 -0.00007 0.00002 -0.00004 0.00002 0.00004 -0.00001 0.00004 0.00010 0.00004 0.00009 -0.00016 -0.00028 -0.00005 -0.00010 -0.00023 0.00001 -0.00016 -0.00029 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">-0.00016 0.00003 0.00002 0.00000 0.00001 0.00004 0.00003 0.00002 -0.00022 0.00008 -0.00013 -0.00001 0.00002 -0.00009 -0.00001 0.00002 -0.00006 0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00006 0.00003 -0.00007 -0.00006 -0.00005 -0.00008 0.00017 0.00026 0.00037 0.00021 0.00037 -0.00015 -0.00009 -0.00002 0.00009 -0.00004 0.00000 -0.00005 0.00003 -0.00007 0.00004 -0.00001 0.00005 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00005 0.00000 0.00003 0.00008 -0.00004 -0.00006 -0.00002 0.00005 0.00018 0.00013 -0.00016 -0.00010 -0.00012 0.00003 -0.00001 -0.00003 -0.00002 -0.00016 0.00018 -0.00001 0.00004 0.00084 0.00089 0.00096 0.00105 0.00109 0.00116 -0.00099 -0.00104 -0.00098 -0.00018 -0.00001 0.00040 0.00025 -0.00111 -0.00126 -0.00027 -0.00011 0.00028 0.00044 0.00015 0.00011 0.00011 0.00006 0.00001 0.00002 0.00005 0.00000 0.00001 -0.00018 -0.00017 -0.00007 -0.00016 -0.00015 -0.00005 -0.00020 -0.00019 -0.00009 0.00016 0.00021 0.00026 0.00031 0.00027 0.00032 0.00007 0.00001 0.00005 0.00011 0.00005 0.00009 0.00013 0.00006 0.00010 -0.00027 -0.00041 -0.00014 -0.00021 -0.00035 -0.00008 -0.00028 -0.00042 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">2.69951 2.72659 2.62736 1.88239 2.36164 2.77404 1.93842 1.93339 2.78554 2.47997 2.65244 1.92582 1.92596 2.65511 1.92276 1.91913 2.93847 2.93187 2.94058 2.91659 2.08198 2.09612 2.92159 2.09128 2.09730 2.08481 2.11012 2.11112 1.91279 1.97859 1.97891 1.94979 2.08724 1.99917 2.08351 2.05096 2.10390 2.08462 2.06212 1.93852 1.83117 1.93902 1.89346 1.93827 1.91996 2.00182 1.91072 1.87417 1.88233 1.90931 1.88237 1.93605 1.91864 1.95020 1.88954 1.88863 1.87877 1.85008 1.98477 1.89831 1.90819 1.88089 1.93702 1.90726 1.94174 1.96411 1.88849 1.89484 1.86522 2.14104 1.96602 2.17611 2.08762 2.21480 1.98060 -0.04016 3.10743 2.87548 -1.36532 0.70872 0.62840 2.67079 -1.53835 2.89125 -1.30776 0.78489 -2.98991 0.13114 0.03829 -3.08539 -2.52941 0.63009 -2.72848 0.39364 0.13682 -3.02425 -1.12495 3.04003 1.00086 -3.12886 1.03611 -1.00305 1.04223 -1.07598 -3.11514 -3.00919 1.21026 -0.86221 -0.93619 -2.99993 1.21078 1.18716 -0.87658 -2.94905 3.08831 -0.04716 0.92141 -2.21405 -1.17501 1.97271 -3.12266 -1.03341 1.05142 -0.98899 1.10026 -3.09809 1.05396 -3.13997 -1.05514 1.03830 -1.07850 -3.09677 -1.06827 3.09812 1.07985 -3.09979 1.06660 -0.95167</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">0.000053 0.000012 0.002643 0.000647</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.131960e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 12 14 25 14 9 23 24 13 15 15 26 27 15 28 29 10 12 14 11 16 17 13 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4286 1.4428 1.3903 0.9961 1.2497 1.4679 1.0258 1.0231 1.4742 1.3123 1.4037 1.0191 1.0192 1.4051 1.0175 1.0155 1.555 1.5515 1.5561 1.5434 1.1017 1.1092 1.546 1.1067 1.1098 1.1032 1.1166 1.1171</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">14 9 9 23 13 15 15 26 15 15 28 5 5 5 10 10 12 9 9 9 11 11 16 10 10 10 13 13 18 1 1 1 2 2 9 6 6 6 11 11 21 3 3 4 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">25 23 24 24 15 26 27 27 28 29 29 10 12 14 12 14 14 11 16 17 16 17 17 13 18 19 18 19 19 2 9 20 9 20 20 11 21 22 21 22 22 4 9 9 7 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">109.5991 113.3681 113.3863 111.7192 119.5805 114.5291 119.3553 117.499 120.523 119.4486 118.1556 111.0706 104.9132 111.1 108.487 111.0579 110.0038 114.7 109.4739 107.3826 107.8464 109.3947 107.853 110.9296 109.9313 111.7392 108.2639 108.2081 107.6428 106.0017 113.7172 108.7601 109.3336 107.7705 110.9839 109.2753 111.2435 112.5275 108.2117 108.5716 106.8757 122.6706 112.6449 124.6836 119.6129 126.9079 113.47</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">25 25 23 23 23 24 24 24 15 15 15 13 13 26 26 27 27 28 28 29 29 5 5 5 12 12 12 14 14 14 5 5 5 10 10 10 14 14 14 5 5 10 10 12 12 9 9 9 16 16 16 17 17 17 10 10 10 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">3 3 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">14 14 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">4 9 10 12 14 10 12 14 11 21 22 7 8 6 8 6 8 6 7 6 7 11 16 17 11 16 17 11 16 17 1 2 20 1 2 20 1 2 20 3 4 3 4 3 4 13 18 19 13 18 19 13 18 19 6 21 22 6 21 22 6 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-2.3002 178.0402 164.7045 -78.2779 40.5522 35.9446 152.9622 -88.2077 165.7128 -74.8692 45.0272 -171.2987 7.5144 2.1709 -176.7945 -144.8609 36.1736 -156.315 22.5601 7.8231 -173.3018 -64.4635 174.1748 57.339 -179.274 59.3643 -57.4715 59.7127 -61.649 -178.4848 -172.4034 69.3524 -49.3974 -53.6306 -171.8748 69.3754 68.0311 -50.2132 -168.963 176.9376 -2.7141 52.7781 -126.8736 -67.3386 113.0098 -178.9196 -59.2107 60.2394 -56.6717 63.0373 -177.5126 60.3802 -179.9109 -60.4608 59.5055 -61.7698 -177.4238 -61.1952 177.5295 61.8756 -177.5892 61.1356</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="F"
                                 id="a1"
                                 x3="2.0518"
                                 y3="-2.0465"
                                 z3="-0.4611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.7886"
                                 y3="-0.7888"
                                 z3="-0.8288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.6096"
                                 y3="-0.7866"
                                 z3="1.7784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.5952" y3="1.2385" z3="1.6702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.1995"
                                 y3="1.5356"
                                 z3="-1.0280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.6449"
                                 y3="-0.0897"
                                 z3="0.2201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.4590"
                                 y3="-1.4793"
                                 z3="0.6054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.8442"
                                 y3="0.4138"
                                 z3="-0.6041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.7215"
                                 y3="0.3031"
                                 z3="-0.3978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1959"
                                 y3="0.1623"
                                 z3="-0.6281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.6569"
                                 y3="1.3142"
                                 z3="-0.0672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4503"
                                 y3="-0.8836"
                                 z3="-1.0377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.1399"
                                 y3="1.1434"
                                 z3="-0.3865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.0399"
                                 y3="0.3048"
                                 z3="1.0993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.9074"
                                 y3="-0.3411"
                                 z3="0.0659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.1490"
                                 y3="-0.7821"
                                 z3="-0.1877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.0026"
                                 y3="0.0815"
                                 z3="-1.7069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.5257"
                                 y3="1.3738"
                                 z3="1.0196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.3318"
                                 y3="2.2715"
                                 z3="-0.4881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.2746"
                                 y3="-0.9574"
                                 z3="-2.1158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.2751"
                                 y3="1.1188"
                                 z3="-1.4746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.6788"
                                 y3="2.0119"
                                 z3="0.0116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.2148"
                                 y3="1.5910"
                                 z3="-0.9526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.8348"
                                 y3="2.3495"
                                 z3="-0.5358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.8125"
                                 y3="-0.7257"
                                 z3="2.7362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.8931"
                                 y3="-2.1377"
                                 z3="1.1296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.4441"
                                 y3="-1.6942"
                                 z3="0.4966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.8123"
                                 y3="0.1159"
                                 z3="-0.6600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.6080"
                                 y3="1.2854"
                                 z3="-1.0647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 F 2 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.09730639999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4,14H,1-3,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,12,14,15,9,1,2,7,8,5,6,3,4/E:(8,9)(10,11)/CRV:5.3,6.3,13.2,15.1/rA:29FFOO1NN2NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s2s9;s6s11;s3s4s9;s6s7s8;s10;s10;s11;s11;s12;s13;s13;s5;s5;s3;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0763387 0.2518543 0.2426665</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                             dictRef="g:totaloccup"
                             rows="178">1.13095 0.86133 1.02445 0.90820 1.38146 1.18939 1.37251 0.48475 0.34756 0.44558 1.13093 0.86135 1.02311 0.90664 1.12840 1.40506 1.41313 0.31053 0.49817 0.48311 1.13229 0.85941 0.95278 0.86704 1.24861 1.18235 1.04569 0.47767 0.37718 0.22951 1.13248 0.85920 0.97360 0.83683 1.02866 1.11710 1.25265 0.33681 0.30592 0.37982 1.15936 0.83094 0.83682 0.82970 0.98048 0.90926 1.18237 0.18875 0.15130 0.51307 1.15961 0.83053 0.86883 0.70710 0.97172 0.98464 1.01357 0.10098 0.15547 0.30474 1.15901 0.83143 0.81583 0.72017 0.98248 1.02683 1.16319 0.18857 0.29391 0.47433 1.15902 0.83146 0.81718 0.71005 0.97274 1.04405 1.15604 0.19066 0.31349 0.47228 1.17432 0.81388 0.73579 0.51512 0.91314 0.83520 0.84257 0.06845 -0.04460 0.02895 1.17425 0.81415 0.72311 0.64264 0.82151 0.92730 0.92943 0.01921 0.17895 0.18341 1.17425 0.81411 0.72568 0.62020 0.86542 0.88959 0.92265 0.06870 0.14539 0.18288 1.17457 0.81382 0.79432 0.44392 0.69728 0.78436 0.97753 0.05906 0.07411 0.15783 1.17428 0.81421 0.73156 0.64747 0.89258 0.85107 0.91445 0.12844 0.11513 0.21105 1.17459 0.81381 0.80790 0.22515 0.74869 0.79417 0.91950 0.16822 0.11674 0.13036 1.17440 0.81454 0.78650 0.13829 0.90470 0.83089 0.81777 0.09040 0.05252 0.14568 0.50798 0.21473 0.51478 0.27833 0.51778 0.25567 0.52043 0.29238 0.51933 0.26676 0.52052 0.28129 0.52176 0.27083 0.50485 0.21224 0.50437 0.21771 0.47772 0.14019 0.48909 0.18111 0.49973 0.21142 0.49789 0.20336 0.49409 0.16197</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.4337 0.4866 -0.6715</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4870</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.7438 -87.1742 -84.5522</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1314 3.2930 -5.7624</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.7462 -8.6841 -6.0621 2.1314 3.2930 -5.7624</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-219.4587 -7.2008 27.2731 -22.6071 -23.2909 -23.1983 16.3434 -27.8188 3.6809 8.3219</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3036.8459 -671.3642 -466.6350 160.6982 83.4123 33.8401 -12.3263 31.9885 -1.3284 -736.9531 -808.6576 -213.0867 -109.6591 -32.2497 -60.6359</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="1.885635"
                                 y3="-2.17242"
                                 z3="-0.689947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.820494"
                                 y3="-0.947917"
                                 z3="-0.563399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.328909"
                                 y3="-0.794393"
                                 z3="1.789576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.610599"
                                 y3="1.136369"
                                 z3="1.800228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.337258"
                                 y3="1.485591"
                                 z3="-0.981745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.61336"
                                 y3="-0.120596"
                                 z3="0.029379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.366457"
                                 y3="-1.497986"
                                 z3="0.76582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.931462"
                                 y3="0.420792"
                                 z3="-0.464862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.727396"
                                 y3="0.298225"
                                 z3="-0.370952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.21383"
                                 y3="0.20714"
                                 z3="-0.715698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.64767"
                                 y3="1.353701"
                                 z3="-0.145346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.454437"
                                 y3="-0.905724"
                                 z3="-1.025873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.136369"
                                 y3="1.163085"
                                 z3="-0.516323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.952085"
                                 y3="0.2823"
                                 z3="1.168773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.901988"
                                 y3="-0.362847"
                                 z3="0.083149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.19322"
                                 y3="-0.74295"
                                 z3="-0.334286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.12593"
                                 y3="0.195271"
                                 z3="-1.821368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.565137"
                                 y3="1.374669"
                                 z3="0.958028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.319337"
                                 y3="2.343139"
                                 z3="-0.526083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.47379"
                                 y3="-0.80558"
                                 z3="-2.124379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.224572"
                                 y3="1.187394"
                                 z3="-1.629166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.71483"
                                 y3="2.035468"
                                 z3="-0.126021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.254085"
                                 y3="1.720972"
                                 z3="-0.586537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.71433"
                                 y3="2.296915"
                                 z3="-1.002507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.527729"
                                 y3="-0.778222"
                                 z3="2.765521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.636551"
                                 y3="-2.050508"
                                 z3="1.213634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.182326"
                                 y3="-1.995257"
                                 z3="0.411164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.87576"
                                 y3="0.369349"
                                 z3="-0.089455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.696069"
                                 y3="1.206319"
                                 z3="-1.063926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 F 2 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.09730639999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4,14H,1-3,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,12,14,15,9,1,2,7,8,5,6,3,4/E:(8,9)(10,11)/CRV:5.3,6.3,13.2,15.1/rA:29FFOO1NN2NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s2s9;s6s11;s3s4s9;s6s7s8;s10;s10;s11;s11;s12;s13;s13;s5;s5;s3;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.293273 0.000000 2.890837 3.430460 0.000000 4.204121 3.375623 2.317474 0.000000 3.697316 2.880445 3.727641 2.817098 0.000000 4.996836 6.513857 4.369643 5.657350 5.301964 0.000000 6.454671 8.312375 5.829264 7.529219 7.542911 2.347956 0.000000 7.297138 8.858883 6.763979 7.907298 7.364458 2.431249 2.348514 0.000000 2.496174 2.443556 2.453668 2.489288 1.467936 4.379251 6.453966 6.660648 0.000000 2.908247 3.790169 2.919395 3.596922 2.492822 2.942032 5.106993 5.155831 1.555001 0.000000 4.375815 5.043482 3.502156 3.801159 3.102701 2.463335 4.774068 4.395825 2.608805 1.543401 0.000000 1.428601 1.442836 3.034133 3.490183 2.394590 5.235700 7.077114 7.525017 1.551453 2.520912 3.937436 0.000000 5.228026 6.320029 4.599678 5.282123 4.509320 1.474160 3.701146 2.892437 3.962044 2.544998 1.546021 5.061137 0.000000 3.079758 2.829277 1.390328 1.249724 2.494191 4.722694 6.576912 7.076098 1.556114 2.564841 3.103794 2.545630 4.508967 0.000000 6.113003 7.771554 5.519095 6.899985 6.593854 1.312302 1.403678 1.405071 5.686228 4.231193 3.686371 6.475244 2.409408 5.988736 0.000000 2.547845 4.025470 2.613487 3.993669 3.433499 2.525204 4.381349 4.880807 2.184984 1.101742 2.153641 2.741328 2.727991 2.812945 3.751491 0.000000 3.159531 4.066838 3.932621 4.491681 2.694413 3.320956 5.453641 5.241009 2.163099 1.109222 2.179327 2.695728 2.785283 3.504762 4.490301 1.787044 0.000000 4.615620 5.190656 2.997284 3.294144 3.492694 2.700634 4.768557 4.690340 2.860179 2.184324 1.106655 4.272456 2.165005 2.752106 3.862506 2.508527 3.097352 0.000000 5.027825 5.288728 4.233568 3.930971 2.828518 3.411902 5.727342 4.997085 2.897388 2.209687 1.109843 4.301015 2.166617 3.504133 4.530884 3.094615 2.547423 1.789116 0.000000 2.066826 2.066526 4.077980 4.380916 2.563926 5.566595 7.457993 7.687375 2.202271 2.849106 4.280488 1.103230 5.264508 3.507208 6.761637 3.212677 2.570207 4.846627 4.502282 0.000000 5.391130 6.499095 5.314368 5.928087 4.617181 2.147736 4.187470 3.044756 4.241671 2.782288 2.171635 5.161224 1.116598 5.108045 2.854645 3.086962 2.558536 3.079345 2.486455 5.127551 0.000000 6.260081 7.197385 5.294285 5.734022 5.153467 2.164037 4.001069 2.763231 4.776126 3.502507 2.176771 6.015120 1.117142 5.150747 2.684216 3.757859 3.785557 2.496598 2.448081 6.243939 1.794165 0.000000 4.128177 2.728428 3.959706 2.540174 1.025751 6.180424 8.382316 8.289056 2.097967 3.398753 3.943759 2.780644 5.419701 2.616504 7.483325 4.244815 3.692956 4.134255 3.627684 3.058967 5.602451 5.994909 0.000000 4.483524 3.893286 4.183355 3.163145 1.023092 5.063403 7.382698 6.926431 2.096137 2.588613 2.683919 3.287126 4.043492 2.971473 6.308407 3.650486 2.758705 3.144869 2.089238 3.385387 4.139889 4.522614 1.695756 0.000000 3.743281 4.045650 0.996122 2.402094 4.452211 5.006752 6.265644 7.320803 3.322058 3.849176 4.213147 3.905089 5.288174 1.963260 6.070377 3.545662 4.894107 3.504577 4.897878 4.980653 6.103825 5.854672 4.523557 4.867168 0.000000 5.842348 7.744746 5.154157 7.037554 7.280802 2.484742 1.019108 3.255989 6.066250 4.862585 4.729575 6.589846 3.945945 6.056143 2.048573 3.995284 5.330200 4.607685 5.773618 7.073079 4.534227 4.397664 8.058880 7.241774 5.540474 0.000000 7.155412 9.115782 6.763009 8.512712 8.402419 3.203077 1.019167 2.582179 7.322297 5.936234 5.664656 7.846803 4.484776 7.527355 2.100387 5.197610 6.161185 5.742291 6.583979 8.152327 4.800056 4.756454 9.272476 8.245306 7.214500 1.742536 0.000000 8.189044 9.796794 7.536067 8.727972 8.336416 3.301124 2.548810 1.017485 7.608698 6.123855 5.320244 8.479085 3.846463 7.928800 2.112269 5.795551 6.249009 5.505507 5.912726 8.673890 4.046120 3.573341 9.242729 7.884075 8.017447 3.545110 2.514524 0.000000 7.407738 8.799041 6.960294 7.848291 7.039349 2.700685 3.281750 1.015549 6.524244 5.022622 4.153919 7.455999 2.617977 7.073663 2.099674 4.960613 4.984738 4.602308 4.553836 7.521914 2.535381 2.343600 7.981085 6.502799 7.572234 4.113002 3.558431 1.744071 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0260663 0.2530209 0.2434395</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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6260 LenP2D= 20746.</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= 178 RedAO= T EigKep= 2.37D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29.</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">-842.916292055093</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.041356535228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125064480135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.169786491086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128429955858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.168192502018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.001593989068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.174754928716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.006562426698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.290222305255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115467376539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.293190863129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002968557874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.293318116536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127253407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.293344834805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026718269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.293425169670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080334865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.293424357646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000812024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.293425485936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001128290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.293425480538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.293425498295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.293425498845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.293425498917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.293425498912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-843.293425499</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">8.405422997353e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.151913036299e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.383216200866e+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=129890078.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116152 IEndB=      116152 NGot=  2818572288 MDV=  2691549791</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2691549791 LenY=  2691517666</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=  15931 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">-2.53122461e+00 1.91439011e-01 -2.64200626e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017114887 -0.050232056 0.017200473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061401592 0.008353024 0.007843349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014301073 -0.024067086 -0.001931880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019978850 0.032951967 0.017649589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005635185 -0.002366893 -0.004537353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015237116 -0.000100229 0.003134757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011847606 -0.023119806 0.011031771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016002538 0.017973651 -0.014419560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010946927 0.004420914 -0.005301168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005361114 -0.006294453 0.002788193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007502822 -0.002697219 -0.001036529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037602343 0.026437590 -0.027298973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003550551 -0.007699184 0.007758978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008671343 -0.004586618 -0.006343595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000807279 -0.008573733 0.004919833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002574837 -0.002273515 0.003836511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003082291 0.001500486 -0.007022791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001290184 0.000015685 0.007377831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003330919 0.007557954 -0.004040608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002858681 0.004067680 -0.008518421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045145 0.003194081 -0.013063668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004629013 0.012060269 0.001618976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011124309 0.000710477 -0.003031998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007164604 0.007067685 0.000913103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003629946 0.002645824 0.011170974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005082702 0.003162181 -0.000741094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001035943 -0.000846224 0.000274775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001936448 0.000794587 -0.000914989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003019126 -0.000057040 0.000683514</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061401592</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013613638</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">-843.314176767139</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314222790046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046022907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314222957932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314223082807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314223147901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314223160895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314223161222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314223161296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314223161287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314223161275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-843.314223161</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.395277735219e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.122406908498e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.369181853947e+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=129890078.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116152 IEndB=      116152 NGot=  2818572288 MDV=  2691549791</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2691549791 LenY=  2691517666</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=  15931 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="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-24.266175 -24.266134 -18.812504 -18.770411 -14.015361 -14.003253 -13.985372 -13.956424 -10.052037 -10.037702 -9.996235 -9.971272 -9.922505 -9.898770 -9.897806 -1.118024 -1.068129 -1.021015 -0.940333 -0.890855 -0.831957 -0.796086 -0.789205 -0.715395 -0.682357 -0.620853 -0.606082 -0.560134 -0.537190 -0.522989 -0.493362 -0.484316 -0.476996 -0.469638 -0.459009 -0.449869 -0.429976 -0.424006 -0.415773 -0.409053 -0.402408 -0.385518 -0.361320 -0.356752 -0.344957 -0.339559 -0.332121 -0.331762 -0.320996 -0.308405 -0.302854 -0.295341 -0.284530 -0.275605 -0.235804 -0.224202 -0.200130 -0.193612 -0.181078 -0.056362 0.012444 0.030060 0.036899 0.043271 0.054380 0.074028 0.082124 0.101256 0.105290 0.109823 0.124096 0.129353 0.133748 0.142363 0.146609 0.156372 0.165738 0.178845 0.183068 0.187433 0.195337 0.207758 0.217437 0.232035 0.241862 0.253265 0.259065 0.275258 0.281676 0.297144 0.306223 0.308131 0.324715 0.332302 0.361064 0.370173 0.378290 0.387781 0.394967 0.398446 0.415537 0.424651 0.432188 0.446959 0.455432 0.472025 0.481840 0.488638 0.494928 0.501144 0.518376 0.540866 0.548008 0.556690 0.588348 0.609563 0.627965 0.634175 0.653959 0.679052 0.709258 0.726925 0.747756 0.758925 0.765008 0.781477 0.792628 0.802856 0.812795 0.850403 0.873419 0.895068 0.912298 0.916251 0.936248 0.944919 0.952364 0.963439 0.989929 1.000087 1.026264 1.042788 1.048274 1.076565 1.083108 1.100626 1.112529 1.126302 1.139611 1.167627 1.196088 1.222758 1.251292 1.313497 1.354108 1.408629 1.435088 1.476333 1.497726 1.625383 1.724452 1.839874 2.038487 22.377082 22.397705 22.484539 22.546256 22.603607 22.647824 22.686322 31.419604 31.487571 31.513373 31.565105 41.461711 41.539751 52.935844 53.011627</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">37.168046 37.167794 29.115645 29.116977 22.047437 22.047072 22.048194 22.047083 15.961242 15.956358 15.961145 15.958242 15.958945 15.956623 15.957095 3.456984 3.892664 2.516632 2.847390 1.857704 1.777551 1.977615 1.911267 1.630772 1.742182 1.899462 1.758226 1.713178 1.814239 1.514391 1.379859 1.562761 1.686033 1.673878 2.231419 1.710071 1.505862 1.812553 1.563944 2.144298 1.495634 1.593276 1.695598 1.458856 2.362129 2.282613 2.241459 2.436158 3.074727 2.147537 1.470598 1.246255 2.354294 2.458220 2.420506 1.692365 1.775965 1.803892 1.704970 2.346305 1.888271 2.285714 1.569495 1.425074 3.142011 1.365389 1.790682 1.371819 1.183798 1.577258 1.410848 1.349936 1.542880 1.525418 1.740876 1.695440 1.325629 1.670666 1.728407 1.712558 1.644258 1.862191 1.617197 1.615038 1.950549 1.567790 1.880153 1.447449 1.753837 1.557182 1.658576 1.850785 1.736413 1.795700 1.713176 1.752106 1.690395 1.930285 1.795396 2.113620 1.820259 1.890029 1.961885 2.328243 2.696715 2.218109 2.323233 2.844296 2.555399 2.524756 2.155730 2.221292 2.866903 2.103929 2.096448 2.626583 2.300370 2.326930 2.227332 2.345833 2.429597 2.403232 2.547175 2.298325 2.575959 2.744126 2.720282 2.883551 2.759938 2.824695 3.054749 2.968295 2.880925 3.089136 3.080570 3.197327 3.033434 3.043228 3.020018 3.044689 3.172370 3.067143 3.018240 2.584777 3.012417 2.607715 2.950266 3.192500 3.218764 2.996795 2.956538 3.038174 3.063174 3.151350 2.918686 3.466004 3.427556 3.719267 3.539485 4.904034 5.211632 6.226798 6.258861 57.400799 57.400539 57.396270 57.410146 57.405250 57.392599 57.376370 80.072530 80.073853 80.071526 80.071475 105.853730 105.841074 135.441435 135.437544</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.395277735219D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3755.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T20:41:22.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">F F O O N N N N C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.146195 -0.160425 -0.372534 -0.223068 -0.582050 -0.097192 -0.655744 -0.666967 0.117174 -0.413964 -0.408882 0.023198 -0.480242 0.100878 0.244310 0.277283 0.206891 0.226549 0.187192 0.213911 0.198195 0.207410 0.282913 0.277919 0.382094 0.329798 0.288859 0.298751 0.343940</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="54">-14.00325 -13.98537 -13.95642 -10.05204 -10.03770 -9.99623 -9.97127 -9.92251 -9.89877 -9.89781 -1.11802 -1.06813 -1.02102 -0.94033 -0.89086 -0.83196 -0.79609 -0.78920 -0.71539 -0.68236 -0.62085 -0.60608 -0.56013 -0.53719 -0.52299 -0.49336 -0.48432 -0.47700 -0.46964 -0.45901 -0.44987 -0.42998 -0.42401 -0.41577 -0.40905 -0.40241 -0.38552 -0.36132 -0.35675 -0.34496 -0.33956 -0.33212 -0.33176 -0.32100 -0.30840 -0.30285 -0.29534 -0.28453 -0.27561 -0.23580 -0.22420 -0.20013 -0.19361 -0.18108</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.05636 0.01244 0.03006 0.03690 0.04327 0.05438 0.07403 0.08212 0.10126 0.10529 0.10982 0.12410 0.12935 0.13375 0.14236 0.14661 0.15637 0.16574 0.17884 0.18307 0.18743 0.19534 0.20776 0.21744 0.23204 0.24186 0.25327 0.25907 0.27526 0.28168 0.29714 0.30622 0.30813 0.32471 0.33230 0.36106 0.37017 0.37829 0.38778 0.39497 0.39845 0.41554 0.42465 0.43219 0.44696 0.45543 0.47203 0.48184 0.48864 0.49493 0.50114 0.51838 0.54087 0.54801 0.55669 0.58835 0.60956 0.62797 0.63418 0.65396 0.67905 0.70926 0.72693 0.74776 0.75892 0.76501 0.78148 0.79263 0.80286 0.81279 0.85040 0.87342 0.89507 0.91230 0.91625 0.93625 0.94492 0.95236 0.96344 0.98993 1.00009 1.02626 1.04279 1.04827 1.07656 1.08311 1.10063 1.11253 1.12630 1.13961 1.16763 1.19609 1.22276 1.25129 1.31350 1.35411 1.40863 1.43509 1.47633 1.49773 1.62538 1.72445 1.83987 2.03849 22.37708 22.39771 22.48454 22.54626 22.60361 22.64782 22.68632 31.41960 31.48757 31.51337 31.56510 41.46171 41.53975 52.93584 53.01163</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|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|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13101 0.86131 1.02652 0.91900 1.35224 1.15343 1.40510 0.48365 0.36493 0.48112 1.13101 0.86132 1.02525 0.92259 1.12460 1.40068 1.38444 0.36150 0.50731 0.48316 1.13237 0.85934 0.95615 0.88786 1.23057 1.16744 1.04605 0.46674 0.39092 0.25129 1.13255 0.85914 0.97789 0.84955 1.03419 1.10008 1.23915 0.33217 0.32666 0.37597 1.15926 0.83113 0.82498 0.80205 0.96325 0.92924 1.19778 0.18018 0.19533 0.53722 1.15965 0.83051 0.87040 0.71863 0.98542 0.98637 0.98009 0.11655 0.15711 0.30323 1.15913 0.83131 0.82426 0.73927 1.02011 0.99328 1.12313 0.24649 0.26871 0.42761 1.15908 0.83143 0.81881 0.71972 0.96716 1.06619 1.11709 0.19951 0.36782 0.41303 1.17438 0.81392 0.73446 0.53122 0.90352 0.82446 0.83661 0.05042 -0.04663 0.01887 1.17426 0.81419 0.72151 0.66094 0.82104 0.93269 0.91769 0.03091 0.19138 0.17840 1.17430 0.81414 0.72474 0.63108 0.85677 0.88187 0.91703 0.06228 0.13779 0.18511 1.17483 0.81368 0.79582 0.49978 0.66216 0.73545 0.96738 0.05916 0.06765 0.15769 1.17433 0.81424 0.72915 0.65951 0.88378 0.83590 0.90926 0.12995 0.11686 0.20799 1.17469 0.81381 0.80842 0.26226 0.73940 0.76757 0.90874 0.16217 0.11343 0.12770 1.17447 0.81458 0.78508 0.18751 0.88714 0.82387 0.80838 0.10420 0.05073 0.15119 0.50355 0.20207 0.51089 0.28552 0.51284 0.25955 0.51606 0.31414 0.51095 0.25986 0.51238 0.29237 0.51251 0.28534 0.49450 0.20113 0.49960 0.22359 0.47240 0.14602 0.48965 0.18819 0.49586 0.21097 0.49292 0.19575 0.49475 0.16963</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">F F O O N N N N C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.178312 -0.201859 -0.388729 -0.227341 -0.620426 -0.107969 -0.633301 -0.659827 0.158765 -0.443003 -0.385100 0.066393 -0.460971 0.121813 0.212864 0.294384 0.203586 0.227602 0.169791 0.229197 0.195243 0.202154 0.304365 0.276816 0.381579 0.322167 0.293171 0.311330 0.335618</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">-2.61423114e+00 6.42353894e-01 -3.18494432e-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">-6.6447 1.6327 -0.8095</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8901</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.3159 -85.6515 -84.8213</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2212 1.6066 -7.5232</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.9470 -4.3886 -3.5584 2.2212 1.6066 -7.5232</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-187.4236 1.0520 20.1970 -25.8120 -4.0564 -17.8741 19.4013 -21.4824 0.1508 1.8432</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3315.0546 -690.9844 -492.1966 80.2046 35.6438 76.5047 -19.6703 30.0990 -6.3682 -712.0036 -865.1557 -217.5680 -70.0736 -18.2881 -63.5541</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">-843.3142232</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.749E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.415E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.9084119,-3.2628339,-2.645578,1.6514075,1.1944799,-5.5932919</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H14F2N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.6142311 0.6423539 -0.3184944</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="1.88563525"
                        y3="-2.17241985"
                        z3="-0.68994744">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000021174 0.000037544 -0.000014665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004577 0.000001525 -0.000007246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008179 -0.000015111 -0.000012968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011021 0.000010204 0.000002517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011789 0.000007781 0.000004649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000058114 0.000074835 -0.000020720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000030033 0.000006531 -0.000035339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000031044 -0.000038125 0.000053505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028668 0.000021422 0.000014339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005983 -0.000003528 0.000007987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013438 0.000019264 -0.000008045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009998 -0.000075153 -0.000001819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000023470 -0.000090781 0.000049813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004715 -0.000009153 -0.000012738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000082605 0.000004196 -0.000004828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001645 0.000000720 -0.000007674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000750 0.000002594 0.000000081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001633 -0.000007834 0.000005901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003745 0.000000627 0.000005376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002357 0.000014509 -0.000004570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009973 0.000031478 -0.000020730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000308 0.000006298 -0.000000661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010140 0.000002173 0.000006884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003610 0.000011424 0.000009454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005209 -0.000004333 -0.000005371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003062 -0.000008899 0.000014032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000029637 -0.000019410 -0.000003676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006063 0.000011615 -0.000009533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006947 0.000007589 -0.000003953</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="3.82049448"
                        y3="-0.94791671"
                        z3="-0.56339926"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.32890934"
                        y3="-0.79439283"
                        z3="1.78957604"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.61059866"
                        y3="1.13636944"
                        z3="1.80022785"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.33725794"
                        y3="1.48559053"
                        z3="-0.98174473"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.61336015"
                        y3="-0.12059577"
                        z3="0.02937946"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.36645741"
                        y3="-1.49798644"
                        z3="0.76581955"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.93146161"
                        y3="0.42079227"
                        z3="-0.4648616"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.727396"
                        y3="0.29822525"
                        z3="-0.37095176"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.21382993"
                        y3="0.20713977"
                        z3="-0.71569756"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.64767015"
                        y3="1.35370096"
                        z3="-0.14534612"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.45443736"
                        y3="-0.905724"
                        z3="-1.02587341"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.13636868"
                        y3="1.16308478"
                        z3="-0.51632302"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.95208526"
                        y3="0.28230026"
                        z3="1.16877269"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.90198752"
                        y3="-0.36284743"
                        z3="0.08314919"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.19321994"
                        y3="-0.74295046"
                        z3="-0.33428632"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.12592996"
                        y3="0.19527143"
                        z3="-1.82136758"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.56513668"
                        y3="1.37466897"
                        z3="0.95802759"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.31933683"
                        y3="2.34313939"
                        z3="-0.52608275"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.47379002"
                        y3="-0.80557988"
                        z3="-2.12437874"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.22457162"
                        y3="1.18739443"
                        z3="-1.62916628"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.71483031"
                        y3="2.03546832"
                        z3="-0.12602133"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.25408515"
                        y3="1.72097154"
                        z3="-0.58653741"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.71432984"
                        y3="2.2969146"
                        z3="-1.00250685"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.52772881"
                        y3="-0.77822169"
                        z3="2.76552138"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.63655123"
                        y3="-2.05050833"
                        z3="1.21363417"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.18232647"
                        y3="-1.99525727"
                        z3="0.41116439"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.87575995"
                        y3="0.36934926"
                        z3="-0.0894546"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.69606944"
                        y3="1.20631946"
                        z3="-1.06392555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.09730639999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4,14H,1-3,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,12,14,15,9,1,2,7,8,5,6,3,4/E:(8,9)(10,11)/CRV:5.3,6.3,13.2,15.1/rA:29FFOO1NN2NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s2s9;s6s11;s3s4s9;s6s7s8;s10;s10;s11;s11;s12;s13;s13;s5;s5;s3;s7;s7;s8;s8;/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-KIMIK2111</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000121939</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H14F2N4O2)]</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="F"
                        id="a1"
                        x3="1.88564"
                        y3="-2.17242"
                        z3="-0.68995"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.82049"
                        y3="-0.94792"
                        z3="-0.5634"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.32891"
                        y3="-0.79439"
                        z3="1.78958"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.6106"
                        y3="1.13637"
                        z3="1.80023"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.33726"
                        y3="1.48559"
                        z3="-0.98175"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.61336"
                        y3="-0.1206"
                        z3="0.02938"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.36646"
                        y3="-1.49799"
                        z3="0.76582"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.93146"
                        y3="0.42079"
                        z3="-0.46486"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7274"
                        y3="0.29823"
                        z3="-0.37095"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.21383"
                        y3="0.20714"
                        z3="-0.7157"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.64767"
                        y3="1.3537"
                        z3="-0.14535"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.45444"
                        y3="-0.90572"
                        z3="-1.02587"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.13637"
                        y3="1.16309"
                        z3="-0.51632"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.95209"
                        y3="0.2823"
                        z3="1.16877"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.90199"
                        y3="-0.36285"
                        z3="0.08315"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.19322"
                        y3="-0.74295"
                        z3="-0.33429"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.12593"
                        y3="0.19527"
                        z3="-1.82137"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.56514"
                        y3="1.37467"
                        z3="0.95803"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.31934"
                        y3="2.34314"
                        z3="-0.52608"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.47379"
                        y3="-0.80558"
                        z3="-2.12438"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.22457"
                        y3="1.18739"
                        z3="-1.62917"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.71483"
                        y3="2.03547"
                        z3="-0.12602"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.25408"
                        y3="1.72097"
                        z3="-0.58654"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.71433"
                        y3="2.29692"
                        z3="-1.00251"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.52773"
                        y3="-0.77822"
                        z3="2.76552"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.63655"
                        y3="-2.05051"
                        z3="1.21363"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.18233"
                        y3="-1.99526"
                        z3="0.41116"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.87576"
                        y3="0.36935"
                        z3="-0.08946"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.69607"
                        y3="1.20632"
                        z3="-1.06393"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 F 2 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.09730639999992</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/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4,14H,1-3,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,12,14,15,9,1,2,7,8,5,6,3,4/E:(8,9)(10,11)/CRV:5.3,6.3,13.2,15.1/rA:29FFOO1NN2NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s2s9;s6s11;s3s4s9;s6s7s8;s10;s10;s11;s11;s12;s13;s13;s5;s5;s3;s7;s7;s8;s8;/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-30203.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=000121939-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000121939</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000199 0.000051 0.070572 0.024472</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">-7.979466e-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">1070.3830480635</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="F"
                                 id="a1"
                                 x3="1.885635"
                                 y3="-2.17242"
                                 z3="-0.689947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.820494"
                                 y3="-0.947917"
                                 z3="-0.563399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.328909"
                                 y3="-0.794393"
                                 z3="1.789576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.610599"
                                 y3="1.136369"
                                 z3="1.800228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.337258"
                                 y3="1.485591"
                                 z3="-0.981745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.61336"
                                 y3="-0.120596"
                                 z3="0.029379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.366457"
                                 y3="-1.497986"
                                 z3="0.76582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.931462"
                                 y3="0.420792"
                                 z3="-0.464862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.727396"
                                 y3="0.298225"
                                 z3="-0.370952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.21383"
                                 y3="0.20714"
                                 z3="-0.715698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.64767"
                                 y3="1.353701"
                                 z3="-0.145346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.454437"
                                 y3="-0.905724"
                                 z3="-1.025873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.136369"
                                 y3="1.163085"
                                 z3="-0.516323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.952085"
                                 y3="0.2823"
                                 z3="1.168773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.901988"
                                 y3="-0.362847"
                                 z3="0.083149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.19322"
                                 y3="-0.74295"
                                 z3="-0.334286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.12593"
                                 y3="0.195271"
                                 z3="-1.821368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.565137"
                                 y3="1.374669"
                                 z3="0.958028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.319337"
                                 y3="2.343139"
                                 z3="-0.526083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.47379"
                                 y3="-0.80558"
                                 z3="-2.124379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.224572"
                                 y3="1.187394"
                                 z3="-1.629166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.71483"
                                 y3="2.035468"
                                 z3="-0.126021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.254085"
                                 y3="1.720972"
                                 z3="-0.586537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.71433"
                                 y3="2.296915"
                                 z3="-1.002507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.527729"
                                 y3="-0.778222"
                                 z3="2.765521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.636551"
                                 y3="-2.050508"
                                 z3="1.213634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.182326"
                                 y3="-1.995257"
                                 z3="0.411164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.87576"
                                 y3="0.369349"
                                 z3="-0.089455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.696069"
                                 y3="1.206319"
                                 z3="-1.063926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 F 2 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.09730639999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4,14H,1-3,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,12,14,15,9,1,2,7,8,5,6,3,4/E:(8,9)(10,11)/CRV:5.3,6.3,13.2,15.1/rA:29FFOO1NN2NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s2s9;s6s11;s3s4s9;s6s7s8;s10;s10;s11;s11;s12;s13;s13;s5;s5;s3;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.293273 0.000000 2.890837 3.430460 0.000000 4.204120 3.375622 2.317474 0.000000 3.697317 2.880445 3.727642 2.817099 0.000000 4.996836 6.513856 4.369643 5.657351 5.301964 0.000000 6.454671 8.312374 5.829264 7.529219 7.542911 2.347956 0.000000 7.297138 8.858883 6.763979 7.907298 7.364459 2.431249 2.348514 0.000000 2.496174 2.443556 2.453668 2.489288 1.467937 4.379251 6.453965 6.660648 0.000000 2.908247 3.790168 2.919395 3.596923 2.492823 2.942032 5.106993 5.155831 1.555001 0.000000 4.375815 5.043481 3.502156 3.801159 3.102701 2.463335 4.774067 4.395826 2.608806 1.543401 0.000000 1.428601 1.442835 3.034133 3.490183 2.394591 5.235699 7.077113 7.525017 1.551452 2.520911 3.937435 0.000000 5.228026 6.320029 4.599678 5.282123 4.509320 1.474160 3.701146 2.892437 3.962044 2.544998 1.546022 5.061137 0.000000 3.079757 2.829277 1.390328 1.249724 2.494192 4.722693 6.576911 7.076098 1.556114 2.564841 3.103794 2.545630 4.508967 0.000000 6.113004 7.771555 5.519095 6.899985 6.593854 1.312303 1.403678 1.405070 5.686228 4.231194 3.686371 6.475244 2.409408 5.988736 0.000000 2.547846 4.025469 2.613487 3.993669 3.433499 2.525204 4.381349 4.880808 2.184984 1.101742 2.153641 2.741327 2.727991 2.812945 3.751492 0.000000 3.159531 4.066838 3.932621 4.491682 2.694413 3.320956 5.453641 5.241010 2.163100 1.109222 2.179327 2.695728 2.785283 3.504762 4.490301 1.787045 0.000000 4.615620 5.190656 2.997284 3.294144 3.492695 2.700634 4.768556 4.690340 2.860180 2.184324 1.106655 4.272456 2.165005 2.752106 3.862506 2.508527 3.097353 0.000000 5.027825 5.288728 4.233568 3.930972 2.828518 3.411901 5.727341 4.997085 2.897388 2.209686 1.109843 4.301014 2.166617 3.504134 4.530884 3.094614 2.547423 1.789116 0.000000 2.066827 2.066526 4.077980 4.380916 2.563926 5.566594 7.457993 7.687376 2.202271 2.849106 4.280488 1.103231 5.264509 3.507208 6.761637 3.212678 2.570207 4.846627 4.502282 0.000000 5.391130 6.499095 5.314368 5.928088 4.617182 2.147735 4.187469 3.044755 4.241671 2.782288 2.171635 5.161224 1.116598 5.108045 2.854644 3.086962 2.558537 3.079346 2.486455 5.127552 0.000000 6.260081 7.197385 5.294285 5.734022 5.153467 2.164037 4.001069 2.763232 4.776126 3.502506 2.176771 6.015120 1.117141 5.150746 2.684215 3.757858 3.785557 2.496597 2.448080 6.243938 1.794165 0.000000 4.128178 2.728429 3.959707 2.540174 1.025751 6.180424 8.382316 8.289056 2.097967 3.398753 3.943758 2.780645 5.419701 2.616504 7.483326 4.244815 3.692956 4.134255 3.627684 3.058968 5.602452 5.994909 0.000000 4.483525 3.893286 4.183355 3.163145 1.023092 5.063403 7.382698 6.926431 2.096138 2.588613 2.683919 3.287127 4.043492 2.971474 6.308408 3.650486 2.758705 3.144870 2.089239 3.385388 4.139890 4.522614 1.695756 0.000000 3.743280 4.045649 0.996122 2.402094 4.452212 5.006752 6.265644 7.320803 3.322058 3.849176 4.213146 3.905088 5.288174 1.963260 6.070377 3.545661 4.894107 3.504577 4.897878 4.980653 6.103825 5.854671 4.523557 4.867168 0.000000 5.842347 7.744745 5.154156 7.037554 7.280802 2.484741 1.019108 3.255989 6.066250 4.862585 4.729575 6.589845 3.945944 6.056142 2.048573 3.995284 5.330199 4.607684 5.773617 7.073079 4.534226 4.397664 8.058880 7.241774 5.540474 0.000000 7.155411 9.115781 6.763008 8.512712 8.402419 3.203077 1.019167 2.582179 7.322296 5.936234 5.664656 7.846802 4.484775 7.527354 2.100386 5.197610 6.161184 5.742290 6.583979 8.152326 4.800054 4.756453 9.272475 8.245306 7.214500 1.742536 0.000000 8.189043 9.796793 7.536067 8.727973 8.336417 3.301124 2.548810 1.017485 7.608698 6.123855 5.320244 8.479084 3.846463 7.928800 2.112269 5.795551 6.249009 5.505507 5.912726 8.673889 4.046119 3.573341 9.242729 7.884075 8.017447 3.545110 2.514524 0.000000 7.407737 8.799040 6.960293 7.848291 7.039349 2.700684 3.281750 1.015549 6.524243 5.022622 4.153919 7.455998 2.617977 7.073663 2.099673 4.960612 4.984738 4.602308 4.553836 7.521913 2.535380 2.343600 7.981085 6.502798 7.572234 4.113001 3.558430 1.744071 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H14F2N4O2</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="F"
                                 id="a1"
                                 x3="-1.929498"
                                 y3="1.999581"
                                 z3="-0.966248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.851617"
                                 y3="0.784909"
                                 z3="-0.667703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.354226"
                                 y3="0.978032"
                                 z3="1.676182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.616274"
                                 y3="-0.945684"
                                 z3="1.954091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.344594"
                                 y3="-1.668292"
                                 z3="-0.755166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.591379"
                                 y3="0.109099"
                                 z3="0.011567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.331805"
                                 y3="1.591119"
                                 z3="0.547692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.91392"
                                 y3="-0.47193"
                                 z3="-0.411729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.745652"
                                 y3="-0.402825"
                                 z3="-0.313921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.233731"
                                 y3="-0.344802"
                                 z3="-0.672747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.640398"
                                 y3="-1.394404"
                                 z3="0.045808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.486067"
                                 y3="0.69341"
                                 z3="-1.124512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.126397"
                                 y3="-1.241604"
                                 z3="-0.352494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.967621"
                                 y3="-0.179296"
                                 z3="1.209975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.877585"
                                 y3="0.369009"
                                 z3="0.027651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.164386"
                                 y3="0.652356"
                                 z3="-0.425738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.148016"
                                 y3="-0.482949"
                                 z3="-1.76999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.560138"
                                 y3="-1.265531"
                                 z3="1.141999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.321394"
                                 y3="-2.429679"
                                 z3="-0.195423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.506452"
                                 y3="0.444229"
                                 z3="-2.199041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.212768"
                                 y3="-1.416565"
                                 z3="-1.451912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.714389"
                                 y3="-2.04692"
                                 z3="0.151228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.258252"
                                 y3="-1.85654"
                                 z3="-0.328602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.713521"
                                 y3="-2.468739"
                                 z3="-0.667136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.551053"
                                 y3="1.093144"
                                 z3="2.645856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.597177"
                                 y3="2.192378"
                                 z3="0.918352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.141934"
                                 y3="2.04334"
                                 z3="0.125923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.858346"
                                 y3="-0.360547"
                                 z3="-0.049889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.685378"
                                 y3="-1.33407"
                                 z3="-0.897346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 F 2 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.09730639999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4,14H,1-3,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,12,14,15,9,1,2,7,8,5,6,3,4/E:(8,9)(10,11)/CRV:5.3,6.3,13.2,15.1/rA:29FFOO1NN2NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s10;s1s2s9;s6s11;s3s4s9;s6s7s8;s10;s10;s11;s11;s12;s13;s13;s5;s5;s3;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0260662 0.2530209 0.2434395</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= 7021 NPrTT= 35868 LenC2= 6260 LenP2D= 20746.</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= 178 RedAO= T EigKep= 2.37D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 174 175 175 175 175 MxSgAt= 29 MxSgA2= 29.</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">-842.943551416686</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.062923359623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119371942936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.173011793318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110088433695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.212854064791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.960157728527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.208697740417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.995843675626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.309307566868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100609826451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.313813651940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004506085072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314204820526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000391168586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314241512222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036691696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314245368558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003856336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314197217190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048151368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314197154115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000063075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314197362109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314197392129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314197410255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314197411023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314197411100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.314197411135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-843.314197411</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.395278547898e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.122406940956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.369181840691e+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=129890374.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116448 IEndB=      116448 NGot=  2818572288 MDV=  2691549495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2691549495 LenY=  2691517370</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=  15931 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 2818571816 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=129782541.</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= 15931 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 7.80D-15 1.11D-09 XBig12= 1.59D+02 7.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 7.80D-15 1.11D-09 XBig12= 7.64D+01 2.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 7.80D-15 1.11D-09 XBig12= 1.36D-01 3.83D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 7.80D-15 1.11D-09 XBig12= 7.55D-05 1.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.80D-15 1.11D-09 XBig12= 8.37D-09 8.83D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.80D-15 1.11D-09 XBig12= 5.23D-13 8.06D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.80D-15 1.11D-09 XBig12= 2.78D-16 1.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 409 with 90 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 113.62 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">140.643 13.408 108.757 -1.925 8.216 91.467</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">215.582 35.325 192.195 -8.299 11.466 148.077</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">PT1035.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T20:43:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-24.26619 -24.26613 -18.81250 -18.77041 -14.01536 -14.00325 -13.98538 -13.95644 -10.05203 -10.03770 -9.99624 -9.97126 -9.92251 -9.89875 -9.89780 -1.11803 -1.06813 -1.02102 -0.94033 -0.89086 -0.83196 -0.79609 -0.78921 -0.71539 -0.68236 -0.62085 -0.60608 -0.56013 -0.53719 -0.52299 -0.49336 -0.48432 -0.47700 -0.46964 -0.45901 -0.44987 -0.42998 -0.42400 -0.41577 -0.40905 -0.40241 -0.38552 -0.36132 -0.35675 -0.34496 -0.33956 -0.33212 -0.33176 -0.32100 -0.30840 -0.30285 -0.29534 -0.28453 -0.27561 -0.23580 -0.22420 -0.20013 -0.19362 -0.18108</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.05636 0.01244 0.03007 0.03690 0.04327 0.05438 0.07402 0.08212 0.10125 0.10528 0.10983 0.12410 0.12935 0.13374 0.14236 0.14660 0.15637 0.16574 0.17884 0.18307 0.18743 0.19533 0.20775 0.21745 0.23205 0.24186 0.25323 0.25908 0.27526 0.28167 0.29709 0.30620 0.30812 0.32472 0.33233 0.36107 0.37017 0.37834 0.38778 0.39498 0.39844 0.41554 0.42463 0.43218 0.44696 0.45543 0.47202 0.48184 0.48862 0.49495 0.50115 0.51837 0.54086 0.54799 0.55667 0.58837 0.60957 0.62795 0.63418 0.65398 0.67903 0.70925 0.72691 0.74774 0.75893 0.76502 0.78147 0.79262 0.80285 0.81279 0.85040 0.87342 0.89506 0.91230 0.91625 0.93625 0.94492 0.95237 0.96344 0.98993 1.00009 1.02626 1.04278 1.04828 1.07655 1.08310 1.10061 1.11252 1.12630 1.13961 1.16763 1.19609 1.22276 1.25128 1.31348 1.35412 1.40866 1.43511 1.47636 1.49772 1.62539 1.72446 1.83988 2.03849 22.37709 22.39771 22.48454 22.54626 22.60362 22.64783 22.68633 31.41961 31.48757 31.51337 31.56509 41.46171 41.53975 52.93584 53.01162</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">F F O O N N N N C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.178327 -0.201850 -0.388753 -0.227333 -0.620533 -0.107934 -0.633296 -0.659791 0.159031 -0.442723 -0.385190 0.066402 -0.461208 0.121705 0.212862 0.294284 0.203532 0.227607 0.169787 0.229171 0.195293 0.202201 0.304386 0.276835 0.381572 0.322159 0.293167 0.311330 0.335613</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">F F O O N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.178327 -0.201850 -0.007181 -0.227333 -0.039312 -0.107934 -0.017970 -0.012848 0.159031 0.055093 0.012204 0.295573 -0.063714 0.121705 0.212862</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">2.62004192e+00 -6.54086217e-01 -2.36321252e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40642534e+02 1.34078018e+01 1.08757482e+02 -1.92525529e+00 8.21574444e+00 9.14673863e+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">-11.9373 -8.3075 -0.0007 0.0003 0.0007 6.7838 21.5446 28.0109 40.6512</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">20.8552 27.8367 40.6435 45.4578 69.8654 88.9607 128.5940 151.0307 166.4071 185.1020 196.7393 233.0138 257.2336 273.7979 321.2685 338.8469 355.9475 378.2072 396.4117 417.0546 426.9690 466.9230 473.4115 488.0924 541.4932 552.2220 570.8397 583.0119 629.8646 677.9318 687.1491 696.2064 752.8960 774.8860 857.3661 880.2967 955.1916 962.5331 969.4716 990.3617 1024.1244 1030.0982 1036.8258 1048.7805 1085.8434 1125.0507 1170.5811 1183.0372 1210.1773 1243.0923 1258.9693 1276.7890 1292.2203 1296.8055 1317.4248 1342.5701 1354.8360 1373.0440 1411.4790 1450.8566 1458.3879 1470.2478 1601.6615 1614.9581 1645.1498 1651.8388 1672.1055 2871.5090 2915.8745 2971.8444 2987.4957 3039.3002 3089.0222 3098.0000 3469.8265 3501.7810 3523.7933 3552.2411 3592.8020 3671.4381 3698.3248</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">5.0389 4.0828 6.6999 11.3875 7.1275 4.6391 4.7670 4.0723 3.4405 3.4940 1.3192 4.4116 3.4822 2.0261 4.2155 3.5316 1.3508 4.6463 1.4203 1.3519 1.5261 2.3228 6.6402 2.9571 3.3156 2.6134 1.4128 3.6520 1.5943 5.0351 1.7140 2.7654 1.9720 2.7345 2.4909 2.5338 3.9040 3.0078 3.8983 3.2419 2.1533 1.4610 2.5820 2.9425 2.4466 2.2290 2.4185 2.1277 1.4518 1.4694 1.4113 1.6154 1.2854 1.2603 1.3395 1.6310 1.3945 1.4632 4.3091 1.0913 1.0884 1.0893 1.2221 1.2736 9.7680 1.0944 3.6892 1.0550 1.1017 1.0627 1.0681 1.0973 1.0891 1.0950 1.0459 1.0641 1.0450 1.0454 1.0964 1.1019 1.1028</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0013 0.0019 0.0065 0.0139 0.0205 0.0216 0.0464 0.0547 0.0561 0.0705 0.0301 0.1411 0.1358 0.0895 0.2564 0.2389 0.1008 0.3916 0.1315 0.1385 0.1639 0.2984 0.8768 0.4151 0.5728 0.4696 0.2712 0.7314 0.3727 1.3634 0.4768 0.7898 0.6586 0.9674 1.0788 1.1568 2.0986 1.6419 2.1587 1.8734 1.3307 0.9134 1.6354 1.9070 1.6996 1.6623 1.9526 1.7546 1.2528 1.3378 1.3180 1.5516 1.2646 1.2487 1.3697 1.7322 1.5082 1.6252 5.0581 1.3534 1.3639 1.3874 1.8472 1.9571 15.5764 1.7594 6.0773 5.1253 5.5188 5.5301 5.6165 5.9719 6.1228 6.1922 7.4193 7.6878 7.6453 7.7721 8.3382 8.7511 8.8872</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.1455 3.7773 0.1266 1.5396 1.1954 1.6929 2.6540 0.7963 3.6530 7.8183 35.0984 5.4600 4.0619 3.6075 2.2750 10.2245 86.5136 10.1461 175.8828 152.0598 17.2274 12.9986 22.7899 7.2700 6.9323 102.4249 177.9955 3.5049 139.5149 73.1685 277.6506 17.0911 18.3605 20.0405 14.9113 10.9819 65.8574 21.6706 73.0467 12.8997 32.3521 7.7395 23.6515 242.3707 0.3051 11.9057 16.9584 3.0713 5.5235 10.3881 7.7150 17.3619 7.0214 4.2444 7.0356 4.4748 57.2366 14.4778 123.7558 2.9789 23.5916 13.3161 150.6707 69.2821 258.2894 88.3341 535.0823 77.3823 56.0378 63.6156 21.3323 42.7921 21.6255 8.8317 2.8738 16.8736 21.5402 19.7909 12.1581 20.7959 19.6774</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">-0.03 -0.04 -0.11 -0.02 0.00 0.10 0.11 0.09 -0.10 0.18 0.07 0.09 -0.05 -0.02 0.09 -0.04 -0.02 -0.01 -0.09 -0.06 0.25 -0.01 0.05 0.06 -0.01 -0.01 -0.01 -0.03 -0.03 -0.11 -0.01 -0.07 -0.19 -0.06 -0.04 0.00 -0.01 0.01 -0.17 0.10 0.06 0.00 -0.05 -0.01 0.09 0.00 -0.04 -0.10 -0.10 0.00 -0.11 -0.01 -0.17 -0.18 0.02 -0.05 -0.29 -0.14 -0.09 0.01 0.00 0.14 -0.19 0.01 -0.04 -0.26 -0.04 0.02 0.12 -0.06 -0.03 0.12 0.18 0.13 -0.09 -0.12 -0.11 0.28 -0.08 0.00 0.35 -0.03 0.03 0.13 0.04 0.11 -0.06 -0.02 0.02 0.05 -0.01 0.01 0.05 0.07 -0.05 0.01 0.02 -0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.04 -0.22 -0.06 0.07 -0.13 0.06 -0.11 0.34 -0.01 0.00 -0.01 -0.01 0.00 -0.05 0.00 0.03 -0.03 -0.02 0.02 0.03 0.00 0.00 -0.07 0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.09 -0.04 -0.03 -0.05 0.02 0.07 -0.03 -0.01 0.02 0.02 -0.04 0.05 0.02 -0.01 -0.09 -0.05 0.00 0.05 0.00 0.00 0.00 0.01 -0.01 0.01 -0.08 0.08 -0.06 0.01 -0.11 0.16 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               </property>
               <property>
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