<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074439</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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="1.6183"
                        y3="-0.8306"
                        z3="-1.0938"/>
                  <atom elementType="F"
                        id="a2"
                        x3="1.5279"
                        y3="-1.1686"
                        z3="1.0795"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.3518"
                        y3="1.2407"
                        z3="-0.7107"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.0352"
                        y3="-0.6560"
                        z3="0.1108"/>
                  <atom elementType="O" id="a5" x3="0.7650" y3="0.8053" z3="0.2459"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5549"
                        y3="0.4904"
                        z3="0.1385"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.2605"
                        y3="-0.1534"
                        z3="-0.0792"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7336"
                        y3="-0.2364"
                        z3="0.1177"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.5213"
                        y3="1.4889"
                        z3="0.2597"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.9412"
                        y3="-0.8299"
                        z3="-0.0915"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8742"
                        y3="1.1670"
                        z3="0.1510"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2940"
                        y3="-1.1519"
                        z3="-0.2005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1209"
                        y3="0.3323"
                        z3="0.2692"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.7066"
                        y3="-0.4977"
                        z3="-0.1965"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.2262"
                        y3="2.5192"
                        z3="0.4387"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.2512"
                        y3="-1.6587"
                        z3="-0.1959"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.6175"
                        y3="1.9541"
                        z3="0.2454"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.5838"
                        y3="-2.1837"
                        z3="-0.3815"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.2769"
                        y3="0.8123"
                        z3="1.2390"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.9011"
                        y3="-1.5136"
                        z3="0.1639"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.3243"
                        y3="0.1785"
                        z3="0.4042"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.0256"
                        y3="-0.4288"
                        z3="-1.2413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 8 F 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.0893127999999</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/C9H8F4O/c1-6-2-4-7(5-3-6)14-9(12,13)8(10)11/h2-5,8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,9,10,7,6,13,8,3,4,1,2,5/E:(2,3)(4,5)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;s5;;s1s2s5;s6;s6;s7s9;s7s10;s3s4s8;s7;s9;s10;s11;s12;s13;s14;s14;s14;/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-7306.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=000074439.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000074439</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">19 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 8 13 13 6 8 9 10 11 12 14 13 11 15 12 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3543 1.3551 1.356 1.3556 1.3612 1.4282 1.3949 1.3947 1.3949 1.3949 1.4911 1.507 1.3949 1.0866 1.3949 1.0835 1.0867 1.0869 1.0933 1.0953 1.0953 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">6 5 5 9 11 11 12 1 1 1 2 2 5 6 6 11 6 6 12 7 7 9 7 7 10 3 3 3 4 4 8 7 7 7 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">8 9 10 10 12 14 14 2 5 13 5 13 13 11 15 15 12 16 16 9 17 17 10 18 18 4 8 19 8 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">118.8034 119.9574 120.0378 120.0048 120.0036 120.0085 119.988 108.6733 110.034 109.5048 109.5779 109.1467 109.8806 120.0001 120.3261 119.6738 120.0019 124.3068 115.6914 119.994 120.6995 119.3064 119.9957 120.6145 119.3897 106.8044 109.6894 108.8207 109.5126 109.1165 112.7198 111.1293 111.1761 110.071 106.9779 108.705 108.6798</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">8 8 6 6 6 5 5 10 10 5 5 9 9 12 12 14 14 11 11 14 14 11 11 11 12 12 12 1 1 1 2 2 2 5 5 5 6 6 15 15 6 6 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">6 6 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">9 10 1 2 13 11 15 11 15 12 16 12 16 9 17 9 17 10 18 10 18 20 21 22 20 21 22 3 4 19 3 4 19 3 4 19 7 17 7 17 7 18 7 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-179.9969 0.0555 59.3495 -60.0825 179.9981 -179.9418 0.0653 0.0058 -179.987 179.9553 0.0046 0.0076 -179.9431 0.0096 179.8792 -179.9529 -0.0833 0.0039 -179.9021 179.9664 0.0604 -149.0255 -29.9849 90.4942 31.012 150.0526 -89.4683 59.4941 -57.4149 -179.0866 178.3451 61.4361 -60.2355 -61.4735 -178.3825 59.9459 -0.0144 -179.8859 179.9785 0.107 -0.0125 179.8946 179.9423 -0.1505</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">113</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4549 LenP2D= 15683.</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= 156 RedAO= T EigKep= 6.45D-04 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 113</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.00170 0.00400 0.00896 0.01611 0.01639 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02168 0.02194 0.05995 0.07163 0.07284 0.07432 0.08240 0.08392 0.15516 0.15880 0.15989 0.16000 0.16001 0.16002 0.16033 0.16179 0.17772 0.20235 0.20995 0.21990 0.22887 0.23426 0.24034 0.24441 0.24994 0.25259 0.29202 0.32412 0.33203 0.34196 0.34237 0.34279 0.34333 0.34880 0.35172 0.35196 0.35362 0.36531 0.41240 0.42294 0.44090 0.46199 0.46443 0.46547 0.49785 0.51163 0.53540 0.56003 0.60655</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.19477690D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00134836 0.00000240 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000101 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="103">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="103">2.70175 2.74194 2.68420 2.67923 2.73316 2.60291 2.65659 2.66097 2.68222 2.67949 2.86931 2.92408 2.66523 2.06702 2.66923 2.06386 2.07112 2.07144 2.08405 2.08610 2.08633 2.09253 2.13805 1.98844 2.16618 2.12829 2.05958 2.11112 2.11235 1.82563 1.97895 1.93558 1.95984 1.87298 1.88831 2.07369 2.08683 2.12267 2.06112 2.12190 2.10016 2.11649 2.08760 2.07909 2.12715 2.08447 2.07156 1.88201 1.90927 1.90557 1.90700 1.90644 1.95223 1.94712 1.94661 1.93760 1.88492 1.87200 1.87206 -2.95907 0.20746 0.91854 -1.14619 3.07319 -3.12065 0.02140 -0.00338 3.13866 3.12179 -0.01620 0.00705 -3.13093 0.00861 -3.13520 -3.11491 0.02446 -0.00478 3.13397 3.11873 -0.02571 -2.64342 -0.53387 1.55282 0.51679 2.62635 -1.57016 1.08772 -0.96886 -3.08194 3.07188 1.01530 -1.09778 -1.09290 3.13371 1.02063 -0.00468 3.13912 3.13645 -0.00294 -0.00285 3.14157 3.13518 -0.00358</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="103">0.00012 -0.00002 -0.00010 -0.00006 0.00010 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="103">-0.00005 -0.00013 -0.00039 0.00025 0.00036 0.00025 -0.00008 -0.00006 -0.00003 0.00004 0.00007 -0.00019 0.00009 -0.00001 0.00009 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00007 0.00002 -0.00018 0.00016 0.00007 -0.00008 0.00002 0.00002 -0.00003 -0.00015 -0.00006 0.00028 -0.00004 -0.00008 0.00009 -0.00002 -0.00008 0.00016 -0.00008 -0.00003 -0.00003 0.00006 -0.00004 0.00000 0.00004 0.00003 -0.00009 0.00003 -0.00012 0.00000 0.00015 0.00002 0.00003 0.00004 -0.00010 0.00001 -0.00001 0.00257 0.00264 -0.00119 -0.00114 -0.00143 0.00001 0.00012 -0.00006 0.00004 -0.00004 -0.00001 0.00004 0.00007 -0.00005 -0.00004 -0.00005 -0.00004 0.00002 0.00007 0.00002 0.00007 -0.00108 -0.00118 -0.00114 -0.00108 -0.00118 -0.00114 -0.00240 -0.00231 -0.00232 -0.00229 -0.00221 -0.00222 -0.00223 -0.00215 -0.00216 0.00007 0.00006 -0.00004 -0.00004 -0.00001 -0.00006 -0.00005 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="103">0.00019 -0.00006 -0.00001 -0.00008 0.00006 -0.00008 0.00000 0.00001 0.00004 0.00001 -0.00002 0.00016 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00010 -0.00006 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00007 0.00005 -0.00004 0.00001 0.00021 -0.00027 -0.00004 0.00005 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00006 -0.00007 -0.00002 0.00002 0.00000 0.00007 0.00001 0.00004 0.00012 -0.00012 -0.00011 -0.00002 -0.00005 -0.00002 0.00004 0.00003 0.00002 0.00019 0.00056 -0.00016 -0.00029 -0.00037 0.00041 0.00024 0.00004 -0.00012 -0.00031 -0.00031 0.00009 0.00009 0.00015 0.00007 0.00007 -0.00001 -0.00002 -0.00013 0.00006 -0.00004 -0.00098 -0.00097 -0.00100 -0.00106 -0.00106 -0.00108 -0.00096 -0.00112 -0.00098 -0.00078 -0.00094 -0.00080 -0.00081 -0.00097 -0.00083 -0.00017 -0.00009 0.00000 0.00008 -0.00010 0.00001 -0.00010 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="103">0.00014 -0.00019 -0.00039 0.00017 0.00042 0.00017 -0.00008 -0.00005 0.00001 0.00004 0.00006 -0.00003 0.00008 0.00000 0.00008 0.00001 0.00000 0.00000 0.00005 0.00002 0.00003 0.00000 -0.00017 -0.00004 -0.00017 0.00020 0.00007 -0.00007 0.00000 0.00009 0.00002 -0.00019 -0.00006 0.00050 -0.00031 -0.00011 0.00014 -0.00003 -0.00008 0.00012 -0.00004 -0.00002 0.00002 -0.00001 -0.00006 0.00002 0.00004 0.00011 -0.00007 0.00007 -0.00001 -0.00012 0.00003 0.00000 -0.00002 0.00002 -0.00006 0.00004 0.00001 0.00276 0.00320 -0.00135 -0.00143 -0.00180 0.00042 0.00036 -0.00002 -0.00008 -0.00035 -0.00032 0.00012 0.00016 0.00011 0.00003 0.00003 -0.00005 0.00000 -0.00006 0.00008 0.00002 -0.00206 -0.00215 -0.00213 -0.00215 -0.00223 -0.00221 -0.00336 -0.00344 -0.00330 -0.00307 -0.00316 -0.00302 -0.00304 -0.00312 -0.00298 -0.00010 -0.00002 -0.00004 0.00004 -0.00011 -0.00005 -0.00015 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="103">2.70189 2.74175 2.68381 2.67940 2.73358 2.60308 2.65651 2.66092 2.68223 2.67953 2.86937 2.92405 2.66531 2.06702 2.66930 2.06387 2.07112 2.07143 2.08410 2.08612 2.08636 2.09253 2.13788 1.98840 2.16601 2.12849 2.05965 2.11105 2.11234 1.82572 1.97897 1.93539 1.95978 1.87347 1.88800 2.07358 2.08697 2.12264 2.06104 2.12202 2.10012 2.11648 2.08762 2.07908 2.12709 2.08449 2.07160 1.88211 1.90920 1.90563 1.90699 1.90632 1.95226 1.94712 1.94659 1.93762 1.88486 1.87204 1.87207 -2.95630 0.21066 0.91720 -1.14762 3.07138 -3.12023 0.02175 -0.00340 3.13858 3.12144 -0.01651 0.00718 -3.13077 0.00872 -3.13517 -3.11488 0.02441 -0.00478 3.13391 3.11881 -0.02569 -2.64548 -0.53602 1.55069 0.51465 2.62411 -1.57237 1.08437 -0.97230 -3.08524 3.06880 1.01214 -1.10080 -1.09593 3.13059 1.01765 -0.00478 3.13910 3.13641 -0.00290 -0.00296 3.14152 3.13503 -0.00367</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">0.000121 0.000023 0.004733 0.001349</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">-1.737140e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 8 13 13 6 8 9 10 11 12 14 13 11 15 12 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4297 1.451 1.4204 1.4178 1.4463 1.3774 1.4058 1.4081 1.4194 1.4179 1.5184 1.5474 1.4104 1.0938 1.4125 1.0921 1.096 1.0962 1.1028 1.1039 1.104 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">6 5 5 9 11 11 12 1 1 1 2 2 5 6 6 11 6 6 12 7 7 9 7 7 10 3 3 3 4 4 8 7 7 7 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">8 9 10 10 12 14 14 2 5 13 5 13 13 11 15 15 12 16 16 9 17 17 10 18 18 4 8 19 8 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">122.5011 113.9292 124.1128 121.9422 118.0051 120.958 121.0286 104.6009 113.3854 110.9005 112.2905 107.3136 108.1922 118.8136 119.5663 121.6201 118.0937 121.5756 120.3303 121.2661 119.6107 119.123 121.8769 119.4311 118.6918 107.831 109.3932 109.1809 109.2629 109.231 111.8546 111.5617 111.5324 111.0163 107.9979 107.2577 107.2609</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="43">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">8 8 6 6 6 5 5 10 10 5 5 9 9 12 12 14 14 11 11 14 14 11 11 11 12 12 12 1 1 1 2 2 2 5 5 5 6 6 15 15 6 6 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">6 6 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">9 10 1 2 13 11 15 11 15 12 16 12 16 9 17 9 17 10 18 10 18 20 21 22 20 21 22 3 4 19 3 4 19 3 4 19 7 17 7 17 7 18 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-169.5422 11.8864 52.6287 -65.672 176.0806 -178.7999 1.226 -0.1937 179.8321 178.8653 -0.928 0.4042 -179.3892 0.4932 -179.6339 -178.4713 1.4016 -0.2738 179.563 178.69 -1.4732 -151.4568 -30.5883 88.9698 29.6101 150.4786 -89.9633 62.3219 -55.5115 -176.5821 176.0056 58.1722 -62.8984 -62.6183 179.5482 58.4777 -0.2683 179.8582 179.7053 -0.1682 -0.1633 179.9987 179.6328</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.6183"
                                 y3="-0.8306"
                                 z3="-1.0938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.5279"
                                 y3="-1.1686"
                                 z3="1.0795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.3518"
                                 y3="1.2407"
                                 z3="-0.7107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.0352"
                                 y3="-0.6560"
                                 z3="0.1108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="0.7650" y3="0.8053" z3="0.2459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.5549"
                                 y3="0.4904"
                                 z3="0.1385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.2605"
                                 y3="-0.1534"
                                 z3="-0.0792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.7336"
                                 y3="-0.2364"
                                 z3="0.1177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.5213"
                                 y3="1.4889"
                                 z3="0.2597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.9412"
                                 y3="-0.8299"
                                 z3="-0.0915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.8742"
                                 y3="1.1670"
                                 z3="0.1510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.2940"
                                 y3="-1.1519"
                                 z3="-0.2005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.1209"
                                 y3="0.3323"
                                 z3="0.2692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.7066"
                                 y3="-0.4977"
                                 z3="-0.1965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.2262"
                                 y3="2.5192"
                                 z3="0.4387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.2512"
                                 y3="-1.6587"
                                 z3="-0.1959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.6175"
                                 y3="1.9541"
                                 z3="0.2454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.5838"
                                 y3="-2.1837"
                                 z3="-0.3815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.2769"
                                 y3="0.8123"
                                 z3="1.2390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.9011"
                                 y3="-1.5136"
                                 z3="0.1639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.3243"
                                 y3="0.1785"
                                 z3="0.4042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.0256"
                                 y3="-0.4288"
                                 z3="-1.2413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 8 F 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.0893127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8F4O/c1-6-2-4-7(5-3-6)14-9(12,13)8(10)11/h2-5,8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,9,10,7,6,13,8,3,4,1,2,5/E:(2,3)(4,5)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;s5;;s1s2s5;s6;s6;s7s9;s7s10;s3s4s8;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0568843 0.3293217 0.3053654</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="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="156">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="156">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">1.13097 0.86125 1.02844 0.90642 1.41999 1.35371 1.16554 0.47154 0.44523 0.33403 1.13096 0.86126 1.02773 0.90567 1.41409 1.26999 1.25663 0.46773 0.39031 0.39672 1.13097 0.86131 1.02724 0.90809 1.40112 1.28078 1.25487 0.49352 0.40196 0.38134 1.13096 0.86131 1.02703 0.90885 1.26441 1.25950 1.41391 0.40195 0.38643 0.48557 1.13219 0.85943 0.93859 0.87921 0.99893 1.16950 1.31795 0.15746 0.33038 0.46935 1.17431 0.81404 0.77575 0.23181 0.76529 0.96723 0.85848 -0.07960 -0.08858 0.18912 1.17435 0.81402 0.75963 0.34967 0.91592 0.92077 0.77078 -0.12979 -0.24488 0.19532 1.17462 0.81387 0.82100 0.24121 0.93278 0.75452 0.71377 0.08038 0.11165 0.07056 1.17430 0.81410 0.74919 0.53383 0.92075 0.93552 0.79336 0.04664 0.17199 0.24098 1.17427 0.81407 0.75129 0.50985 0.95426 0.91738 0.79333 0.04910 0.09949 0.24222 1.17436 0.81405 0.75309 0.52785 0.92692 0.93091 0.77572 0.13443 0.10686 0.23730 1.17435 0.81397 0.75037 0.55939 0.92396 0.93876 0.77109 0.09886 0.17227 0.24042 1.17448 0.81391 0.79502 0.45679 0.83856 0.74922 0.90361 0.07479 0.05728 0.12066 1.17415 0.81430 0.72538 0.71557 0.88725 0.93673 0.93241 0.14920 0.24239 0.23256 0.51591 0.22928 0.51956 0.20188 0.51954 0.23615 0.52002 0.23769 0.51540 0.26703 0.51404 0.26033 0.51404 0.26223 0.51198 0.24946</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2397 0.4165 1.4143</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6814</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.4417 -76.2296 -81.7699</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9699 6.0597 3.2238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0388 1.2508 -4.2895 1.9699 6.0597 3.2238</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.5248 0.1379 -1.3558 -4.7159 10.8858 16.3740 20.0022 1.8881 1.1717 3.6479</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3436.0265 -453.0063 -184.5259 7.9122 48.7848 -22.6068 1.7121 -2.9804 -9.1317 -645.0444 -608.6164 -118.5008 26.9585 -4.4013 1.3102</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="1.772326"
                                 y3="-0.838437"
                                 z3="-1.203991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.844017"
                                 y3="-1.360282"
                                 z3="1.013618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.273884"
                                 y3="1.563831"
                                 z3="-0.668188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.259147"
                                 y3="-0.384249"
                                 z3="0.035579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.819588"
                                 y3="0.644941"
                                 z3="0.344052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.572276"
                                 y3="0.288871"
                                 z3="0.177351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.349652"
                                 y3="-0.161284"
                                 z3="-0.072145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.845067"
                                 y3="-0.239467"
                                 z3="0.092155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.453735"
                                 y3="1.381117"
                                 z3="0.256854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.032871"
                                 y3="-1.027566"
                                 z3="-0.016703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.839102"
                                 y3="1.146934"
                                 z3="0.134042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.424686"
                                 y3="-1.233754"
                                 z3="-0.141093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.1860"
                                 y3="0.50957"
                                 z3="0.279652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.8398"
                                 y3="-0.401058"
                                 z3="-0.237761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.053687"
                                 y3="2.387401"
                                 z3="0.411098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.343353"
                                 y3="-1.872993"
                                 z3="-0.067757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.531043"
                                 y3="1.994502"
                                 z3="0.197596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.793999"
                                 y3="-2.254664"
                                 z3="-0.292468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.284635"
                                 y3="0.926715"
                                 z3="1.295773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.129689"
                                 y3="-1.408148"
                                 z3="0.109183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.4344"
                                 y3="0.338441"
                                 z3="0.326588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.139172"
                                 y3="-0.321022"
                                 z3="-1.300833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 8 F 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.0893127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8F4O/c1-6-2-4-7(5-3-6)14-9(12,13)8(10)11/h2-5,8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,9,10,7,6,13,8,3,4,1,2,5/E:(2,3)(4,5)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;s5;;s1s2s5;s6;s6;s7s9;s7s10;s3s4s8;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.279310 0.000000 2.883168 3.663800 0.000000 2.815511 2.782454 2.293697 0.000000 2.346179 2.349189 2.809371 3.603464 0.000000 2.945520 3.042617 4.139252 4.880147 1.446326 0.000000 5.289071 5.439731 6.870410 7.612827 4.266823 2.824661 0.000000 1.429703 1.450973 2.423123 2.419079 1.377403 2.475873 5.197905 0.000000 4.179468 4.354667 4.820733 5.983518 2.391141 1.405806 2.466119 3.679064 0.000000 3.051974 3.073881 5.068324 5.331232 2.521710 1.408124 2.474065 2.985880 2.460430 0.000000 5.195892 5.384364 6.179480 7.262186 3.698933 2.424179 1.419369 4.885212 1.410378 2.830838 0.000000 4.347521 4.423934 6.370088 6.739918 3.780234 2.418929 1.417924 4.390194 2.817562 1.412493 2.432100 0.000000 2.452916 2.415775 1.420420 1.417789 2.371156 3.766140 6.579404 1.547357 4.720938 4.499943 6.060469 5.890332 0.000000 6.696649 6.867275 8.359303 9.103067 5.784574 4.342820 1.518375 6.694954 3.858268 3.864465 2.556817 2.556463 8.093852 0.000000 4.582673 4.775442 4.535526 6.004103 2.559262 2.165692 3.464214 3.924912 1.093817 3.441721 2.191626 3.911178 4.638801 4.746702 0.000000 2.614848 2.493357 5.025603 4.838392 2.803927 2.187725 3.459451 2.735537 3.453629 1.092148 3.922938 2.178521 4.272427 4.734293 4.345668 0.000000 6.173792 6.388406 6.873288 8.146886 4.557494 3.415243 2.180155 5.822739 2.166786 3.926790 1.095990 3.429339 6.879711 2.764252 2.517388 5.018894 0.000000 4.867020 4.900711 7.179225 7.304309 4.676630 3.409744 2.177047 5.072463 3.913689 2.164113 3.428529 1.096158 6.612767 2.761186 5.007240 2.490348 4.340369 0.000000 3.413453 2.717600 2.064746 2.063101 2.657373 4.066138 6.860664 2.209306 4.872164 4.917587 6.236848 6.271249 1.102833 8.373838 4.662327 4.781200 6.985673 7.042263 0.000000 7.048887 7.032273 8.947459 9.444788 6.297955 4.863593 2.180844 7.072011 4.616758 4.116384 3.431596 2.722149 8.535654 1.103918 5.577736 4.812110 3.760521 2.516618 8.812516 0.000000 7.460871 7.505532 8.850162 9.724804 6.261518 4.864666 2.180569 7.306133 4.115547 4.621394 2.725125 3.427666 8.622226 1.104036 4.836944 5.564594 2.526251 3.752218 8.792438 1.786249 0.000000 6.931515 7.429783 8.644792 9.493071 6.256640 4.838754 2.176596 7.122266 4.348117 4.360035 3.082870 3.089743 8.514477 1.107318 5.192057 5.189313 3.192651 3.202438 8.902794 1.780472 1.780604 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8994738 0.3100326 0.2858634</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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4519 LenP2D= 15415.</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= 156 RedAO= T EigKep= 7.83D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-821.171590038424</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.208730623582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037140585158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.402784066369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194053442787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.412327389987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009543323618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.417684547755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005357157768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.418702413066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001017865312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.418723439964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021026898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.418725857779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002417815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.418690003510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035854268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.418690023150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.418690120469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.418690154386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.418690159430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.418690159477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.418690159502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.418690159514</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">-821.418690160</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.190243216908e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.818690351036e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.236502904476e+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=77017035.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93786 IEndB=       93786 NGot=  4160749568 MDV=  4085667402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4085667402 LenY=  4085642625</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=  12246 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">-8.81177847e-01 1.63857572e-01 5.56411829e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">9 9 9 9 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001302160 -0.026867097 -0.047883582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159343 -0.041277914 0.040046810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005442050 0.037831590 -0.036730544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032830763 -0.042871512 -0.002014407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057630758 0.022285721 0.007169890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032138090 -0.019238402 -0.004838075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016302364 -0.004440954 0.000915308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020480042 0.052915049 0.004712207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008137084 0.015655557 0.002352812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010714270 -0.019646497 -0.004220507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004008916 0.004947635 0.000792561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004965960 0.000303176 0.000171495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012160960 0.019896113 0.032661854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008299811 -0.002166055 0.002638841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004252671 0.004813563 0.000938555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004337431 -0.000410443 0.000128480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004428744 0.003532254 0.000778502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002369750 -0.005110104 -0.000541633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002661736 0.002262393 0.009025233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002320923 -0.005937946 -0.000598918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004882744 0.004138806 0.000915871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005989018 -0.000614931 -0.006420751</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057630758</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019009513</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">-821.448566586153</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448604394820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037808666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448604115259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000279561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448604764587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000649328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448604787548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448604794755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448604794815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448604794832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-821.448604795</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.177768318914e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.761138467360e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.208754265354e+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=77017035.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93786 IEndB=       93786 NGot=  4160749568 MDV=  4085667402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4085667402 LenY=  4085642625</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=  12246 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="156">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-24.305723 -24.302690 -24.302266 -24.302193 -18.849002 -10.146282 -10.097432 -9.991808 -9.931311 -9.926878 -9.926214 -9.922666 -9.922412 -9.903566 -1.174363 -1.152780 -1.109810 -1.105314 -1.028885 -0.803962 -0.748194 -0.705750 -0.697925 -0.646229 -0.605189 -0.576955 -0.564065 -0.531543 -0.528395 -0.520727 -0.493036 -0.486464 -0.449326 -0.436850 -0.414437 -0.399853 -0.396889 -0.394049 -0.387062 -0.381219 -0.369230 -0.364018 -0.362021 -0.360997 -0.351762 -0.350002 -0.338999 -0.334251 -0.318229 -0.314674 -0.308862 -0.244951 -0.224110 -0.056676 -0.052381 -0.021838 -0.008674 0.035040 0.060963 0.073878 0.084774 0.088455 0.108040 0.114843 0.126364 0.136192 0.141405 0.149221 0.154748 0.158617 0.172562 0.187860 0.194353 0.211555 0.235884 0.254365 0.257463 0.268073 0.286222 0.289325 0.299574 0.307899 0.315892 0.325110 0.331437 0.334310 0.344192 0.353503 0.366636 0.381982 0.384198 0.397505 0.405672 0.413022 0.423921 0.440167 0.467147 0.486660 0.495253 0.502917 0.604121 0.615574 0.633735 0.640756 0.684027 0.687374 0.713113 0.726774 0.759218 0.775531 0.807983 0.831107 0.862725 0.875555 0.883709 0.898168 0.911556 0.951931 0.963073 0.974158 0.984621 0.996966 1.005685 1.024450 1.059010 1.069414 1.072698 1.074477 1.103408 1.128333 1.163141 1.213051 1.221947 1.234771 1.258470 1.326990 1.450002 1.696452 1.758528 1.828876 1.989872 2.135562 22.245120 22.277486 22.422714 22.505187 22.557350 22.592523 22.639233 22.683912 22.760968 41.522409 52.875446 52.916386 52.967668 53.029201</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">37.166837 37.167827 37.167942 37.167183 29.114147 15.963700 15.961016 15.957277 15.956598 15.954187 15.954400 15.955187 15.954944 15.956118 3.233100 3.520161 3.849820 3.906864 2.822351 1.578562 1.955578 1.857360 1.613352 1.839144 2.168742 1.686071 1.995895 2.166571 1.889069 1.921800 2.498956 2.718590 1.475708 1.415748 1.701054 1.969611 1.706554 2.383359 2.118505 1.651103 2.902371 2.808243 2.882900 2.684066 2.883228 3.004382 2.177158 1.861610 2.466239 1.784296 1.745507 1.145231 1.502196 1.421542 1.716303 3.016783 3.067803 3.598107 2.328932 2.557956 2.136585 1.215320 1.834787 2.114296 1.401708 1.363939 1.373555 1.958008 1.778610 1.396454 1.201448 0.768407 2.632202 1.307833 1.407962 1.334139 1.557907 1.673654 1.629195 1.700852 1.628064 1.584405 1.462122 1.792768 1.800522 1.784249 1.585880 1.777846 1.953981 1.803323 1.717102 1.934992 1.887874 1.583470 2.307099 1.742544 2.031504 1.774937 2.224450 2.104447 3.239269 2.864118 2.380025 1.934730 2.688665 2.734798 2.886308 2.518730 2.450998 2.964031 3.290044 3.358851 3.013836 3.051368 3.131942 2.858086 3.083487 3.069577 3.105850 3.089824 3.067020 3.341491 3.389324 3.004733 3.317736 2.686708 2.715838 3.158093 2.845754 3.345324 2.585636 3.165633 3.223367 3.069862 2.574923 2.796987 2.973320 5.709973 6.004483 6.331280 6.266492 6.478730 57.404203 57.408470 57.377503 57.409230 57.408435 57.402201 57.383795 57.396689 57.382662 105.844267 135.446430 135.438964 135.438947 135.430695</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.177768318914D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1056.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 16:32:34 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">F F F F O C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.117110 -0.121096 -0.141211 -0.139920 -0.252991 0.392136 0.474205 0.285638 -0.380652 -0.305270 -0.381491 -0.443447 0.015678 -0.809934 0.254809 0.278567 0.244312 0.242294 0.217567 0.225621 0.223729 0.238566</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="48">-10.14628 -10.09743 -9.99181 -9.93131 -9.92688 -9.92621 -9.92267 -9.92241 -9.90357 -1.17436 -1.15278 -1.10981 -1.10531 -1.02889 -0.80396 -0.74819 -0.70575 -0.69793 -0.64623 -0.60519 -0.57696 -0.56406 -0.53154 -0.52840 -0.52073 -0.49304 -0.48646 -0.44933 -0.43685 -0.41444 -0.39985 -0.39689 -0.39405 -0.38706 -0.38122 -0.36923 -0.36402 -0.36202 -0.36100 -0.35176 -0.35000 -0.33900 -0.33425 -0.31823 -0.31467 -0.30886 -0.24495 -0.22411</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.05668 -0.05238 -0.02184 -0.00867 0.03504 0.06096 0.07388 0.08477 0.08846 0.10804 0.11484 0.12636 0.13619 0.14141 0.14922 0.15475 0.15862 0.17256 0.18786 0.19435 0.21156 0.23588 0.25437 0.25746 0.26807 0.28622 0.28933 0.29957 0.30790 0.31589 0.32511 0.33144 0.33431 0.34419 0.35350 0.36664 0.38198 0.38420 0.39750 0.40567 0.41302 0.42392 0.44017 0.46715 0.48666 0.49525 0.50292 0.60412 0.61557 0.63374 0.64076 0.68403 0.68737 0.71311 0.72677 0.75922 0.77553 0.80798 0.83111 0.86272 0.87556 0.88371 0.89817 0.91156 0.95193 0.96307 0.97416 0.98462 0.99697 1.00569 1.02445 1.05901 1.06941 1.07270 1.07448 1.10341 1.12833 1.16314 1.21305 1.22195 1.23477 1.25847 1.32699 1.45000 1.69645 1.75853 1.82888 1.98987 2.13556 22.24512 22.27749 22.42271 22.50519 22.55735 22.59252 22.63923 22.68391 22.76097 41.52241 52.87545 52.91639 52.96767 53.02920</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="156">-24.30572 -24.30269 -24.30227 -24.30219 -18.84900 -10.14628 -10.09743 -9.99181 -9.93131 -9.92688 -9.92621 -9.92267 -9.92241 -9.90357 -1.17436 -1.15278 -1.10981 -1.10531 -1.02889 -0.80396 -0.74819 -0.70575 -0.69793 -0.64623 -0.60519 -0.57696 -0.56406 -0.53154 -0.52840 -0.52073 -0.49304 -0.48646 -0.44933 -0.43685 -0.41444 -0.39985 -0.39689 -0.39405 -0.38706 -0.38122 -0.36923 -0.36402 -0.36202 -0.36100 -0.35176 -0.35000 -0.33900 -0.33425 -0.31823 -0.31467 -0.30886 -0.24495 -0.22411 -0.05668 -0.05238 -0.02184 -0.00867 0.03504 0.06096 0.07388 0.08477 0.08846 0.10804 0.11484 0.12636 0.13619 0.14141 0.14922 0.15475 0.15862 0.17256 0.18786 0.19435 0.21156 0.23588 0.25437 0.25746 0.26807 0.28622 0.28933 0.29957 0.30790 0.31589 0.32511 0.33144 0.33431 0.34419 0.35350 0.36664 0.38198 0.38420 0.39750 0.40567 0.41302 0.42392 0.44017 0.46715 0.48666 0.49525 0.50292 0.60412 0.61557 0.63374 0.64076 0.68403 0.68737 0.71311 0.72677 0.75922 0.77553 0.80798 0.83111 0.86272 0.87556 0.88371 0.89817 0.91156 0.95193 0.96307 0.97416 0.98462 0.99697 1.00569 1.02445 1.05901 1.06941 1.07270 1.07448 1.10341 1.12833 1.16314 1.21305 1.22195 1.23477 1.25847 1.32699 1.45000 1.69645 1.75853 1.82888 1.98987 2.13556 22.24512 22.27749 22.42271 22.50519 22.55735 22.59252 22.63923 22.68391 22.76097 41.52241 52.87545 52.91639 52.96767 53.02920</array>
                        <matrix cols="156"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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">8   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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="156">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">1.13104 0.86123 1.03039 0.91839 1.41497 1.35119 1.13861 0.48867 0.46173 0.36025 1.13104 0.86124 1.02910 0.91994 1.41320 1.21354 1.27558 0.49407 0.39649 0.44377 1.13103 0.86128 1.02922 0.92055 1.40604 1.22953 1.27023 0.50720 0.40118 0.41337 1.13103 0.86128 1.02944 0.91994 1.21733 1.28292 1.40669 0.39739 0.42924 0.48877 1.13226 0.85938 0.94191 0.88857 0.97978 1.18595 1.29568 0.16377 0.35538 0.46263 1.17447 0.81403 0.77613 0.30709 0.70821 0.96297 0.85552 -0.08304 -0.10665 0.20166 1.17443 0.81407 0.75896 0.38922 0.90335 0.90925 0.75773 -0.12290 -0.22312 0.20064 1.17479 0.81390 0.81627 0.29947 0.89564 0.74383 0.69711 0.06563 0.09492 0.07864 1.17435 0.81410 0.75114 0.55261 0.91812 0.93075 0.78005 0.05851 0.15580 0.23822 1.17433 0.81410 0.75235 0.52614 0.93806 0.91384 0.78313 0.05774 0.10860 0.23886 1.17440 0.81408 0.75322 0.54531 0.91718 0.92571 0.76632 0.11565 0.10416 0.24090 1.17440 0.81403 0.75154 0.56731 0.90828 0.93549 0.76527 0.06468 0.15004 0.24460 1.17469 0.81392 0.79402 0.50032 0.78529 0.72845 0.89378 0.06805 0.05959 0.12730 1.17419 0.81434 0.72333 0.73153 0.87019 0.93514 0.92747 0.14543 0.24864 0.23194 0.51080 0.22982 0.51195 0.20480 0.51525 0.24554 0.51491 0.24762 0.50849 0.25950 0.50980 0.26195 0.50968 0.26352 0.50636 0.25341</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">F F F F O C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.156462 -0.177963 -0.169650 -0.164013 -0.265317 0.389616 0.438385 0.319801 -0.373657 -0.307141 -0.356939 -0.375640 0.054581 -0.802200 0.259383 0.283245 0.239207 0.237470 0.232006 0.228252 0.226802 0.240232</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.52344809e+00 3.30849622e-01 5.90329578e-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">-3.8722 0.8409 1.5005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2371</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.8025 -76.3166 -82.3527</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0268 6.8382 3.4372</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0214 1.5073 -4.5288 3.0268 6.8382 3.4372</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.3465 1.1896 -1.0681 -10.5316 10.1989 15.0637 17.8347 3.7943 1.6441 5.2384</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3623.8315 -485.8450 -188.6488 -21.1029 62.7642 -56.4750 6.7299 -2.2084 -4.0060 -684.3953 -646.3383 -125.5167 32.4796 -2.5503 -9.2436</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">-821.4486048</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.16E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.411E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2463598,1.1206602,-3.36702,2.2503657,5.0840144,2.5554518</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H8F4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5234481 0.3308496 0.5903296</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="1.77232558"
                        y3="-0.83843712"
                        z3="-1.20399123">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005726 -0.000040747 -0.000114966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000016731 0.000008144 -0.000019694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016150 -0.000083086 0.000057821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000048144 0.000023143 0.000032483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000089525 0.000025754 0.000032987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000150062 -0.000012092 -0.000021399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000016077 0.000021938 0.000002441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012887 -0.000001793 0.000147519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000077740 0.000000977 -0.000001280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000054770 0.000016807 0.000009624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000039409 -0.000001955 -0.000013178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000018387 -0.000033090 0.000010939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000082293 0.000043321 -0.000138573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014778 0.000001268 -0.000016053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006771 0.000010285 -0.000006400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009970 -0.000016078 0.000004239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005491 0.000007878 -0.000005946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002671 0.000000764 0.000005948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008134 0.000017407 0.000016318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004683 -0.000002368 0.000003189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005902 0.000003921 0.000013381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002717 0.000009603 0.000000600</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="1.84401664"
                        y3="-1.36028183"
                        z3="1.01361796"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.27388438"
                        y3="1.56383114"
                        z3="-0.66818844"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.25914654"
                        y3="-0.38424874"
                        z3="0.03557916"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.81958759"
                        y3="0.64494064"
                        z3="0.34405198"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57227577"
                        y3="0.28887146"
                        z3="0.17735078"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.34965247"
                        y3="-0.16128362"
                        z3="-0.07214512"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.84506733"
                        y3="-0.23946693"
                        z3="0.09215459"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.45373465"
                        y3="1.38111719"
                        z3="0.25685393"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.03287058"
                        y3="-1.02756585"
                        z3="-0.01670336"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.83910155"
                        y3="1.14693369"
                        z3="0.1340424"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.42468633"
                        y3="-1.23375364"
                        z3="-0.14109305"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.18600021"
                        y3="0.50956966"
                        z3="0.27965213"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.83980034"
                        y3="-0.40105849"
                        z3="-0.23776064"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.05368685"
                        y3="2.38740107"
                        z3="0.4110977"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.3433528"
                        y3="-1.87299261"
                        z3="-0.06775673"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.53104266"
                        y3="1.99450196"
                        z3="0.1975959"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.7939986"
                        y3="-2.25466356"
                        z3="-0.29246833"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.28463547"
                        y3="0.92671501"
                        z3="1.29577288"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.12968935"
                        y3="-1.40814805"
                        z3="0.10918309"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.43439964"
                        y3="0.33844068"
                        z3="0.32658785"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.13917215"
                        y3="-0.32102207"
                        z3="-1.30083345"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.0893127999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H8F4O/c1-6-2-4-7(5-3-6)14-9(12,13)8(10)11/h2-5,8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,9,10,7,6,13,8,3,4,1,2,5/E:(2,3)(4,5)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;s5;;s1s2s5;s6;s6;s7s9;s7s10;s3s4s8;s7;s9;s10;s11;s12;s13;s14;s14;s14;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074439</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H8F4O)]</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">#pfreq=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="1.77233"
                        y3="-0.83844"
                        z3="-1.20399"/>
                  <atom elementType="F"
                        id="a2"
                        x3="1.84402"
                        y3="-1.36028"
                        z3="1.01362"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.27388"
                        y3="1.56383"
                        z3="-0.66819"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.25915"
                        y3="-0.38425"
                        z3="0.03558"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.81959"
                        y3="0.64494"
                        z3="0.34405"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57228"
                        y3="0.28887"
                        z3="0.17735"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.34965"
                        y3="-0.16128"
                        z3="-0.07215"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.84507"
                        y3="-0.23947"
                        z3="0.09216"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.45374"
                        y3="1.38112"
                        z3="0.25685"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.03287"
                        y3="-1.02757"
                        z3="-0.0167"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8391"
                        y3="1.14693"
                        z3="0.13404"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.42469"
                        y3="-1.23375"
                        z3="-0.14109"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1860"
                        y3="0.50957"
                        z3="0.27965"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.8398"
                        y3="-0.40106"
                        z3="-0.23776"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.05369"
                        y3="2.3874"
                        z3="0.4111"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.34335"
                        y3="-1.87299"
                        z3="-0.06776"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.53104"
                        y3="1.9945"
                        z3="0.1976"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.7940"
                        y3="-2.25466"
                        z3="-0.29247"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.28464"
                        y3="0.92672"
                        z3="1.29577"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.12969"
                        y3="-1.40815"
                        z3="0.10918"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.4344"
                        y3="0.33844"
                        z3="0.32659"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.13917"
                        y3="-0.32102"
                        z3="-1.30083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 8 F 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.0893127999999</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/C9H8F4O/c1-6-2-4-7(5-3-6)14-9(12,13)8(10)11/h2-5,8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,9,10,7,6,13,8,3,4,1,2,5/E:(2,3)(4,5)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;s5;;s1s2s5;s6;s6;s7s9;s7s10;s3s4s8;s7;s9;s10;s11;s12;s13;s14;s14;s14;/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-18966.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=000074439-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000074439</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">19 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000187 0.000048 0.155058 0.036896</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">-7.569015e-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">913.1587521114</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="1.772326"
                                 y3="-0.838437"
                                 z3="-1.203991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.844017"
                                 y3="-1.360282"
                                 z3="1.013618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.273884"
                                 y3="1.563831"
                                 z3="-0.668188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.259147"
                                 y3="-0.384249"
                                 z3="0.035579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.819588"
                                 y3="0.644941"
                                 z3="0.344052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.572276"
                                 y3="0.288871"
                                 z3="0.177351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.349652"
                                 y3="-0.161284"
                                 z3="-0.072145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.845067"
                                 y3="-0.239467"
                                 z3="0.092155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.453735"
                                 y3="1.381117"
                                 z3="0.256854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.032871"
                                 y3="-1.027566"
                                 z3="-0.016703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.839102"
                                 y3="1.146934"
                                 z3="0.134042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.424686"
                                 y3="-1.233754"
                                 z3="-0.141093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.1860"
                                 y3="0.50957"
                                 z3="0.279652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.8398"
                                 y3="-0.401058"
                                 z3="-0.237761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.053687"
                                 y3="2.387401"
                                 z3="0.411098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.343353"
                                 y3="-1.872993"
                                 z3="-0.067757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.531043"
                                 y3="1.994502"
                                 z3="0.197596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.793999"
                                 y3="-2.254664"
                                 z3="-0.292468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.284635"
                                 y3="0.926715"
                                 z3="1.295773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.129689"
                                 y3="-1.408148"
                                 z3="0.109183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.4344"
                                 y3="0.338441"
                                 z3="0.326588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.139172"
                                 y3="-0.321022"
                                 z3="-1.300833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 8 F 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.0893127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8F4O/c1-6-2-4-7(5-3-6)14-9(12,13)8(10)11/h2-5,8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,9,10,7,6,13,8,3,4,1,2,5/E:(2,3)(4,5)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;s5;;s1s2s5;s6;s6;s7s9;s7s10;s3s4s8;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.279309 0.000000 2.883167 3.663800 0.000000 2.815510 2.782455 2.293697 0.000000 2.346179 2.349190 2.809370 3.603464 0.000000 2.945520 3.042617 4.139252 4.880147 1.446327 0.000000 5.289071 5.439731 6.870409 7.612827 4.266823 2.824660 0.000000 1.429703 1.450973 2.423123 2.419079 1.377402 2.475873 5.197905 0.000000 4.179469 4.354667 4.820733 5.983519 2.391141 1.405807 2.466119 3.679064 0.000000 3.051975 3.073881 5.068324 5.331233 2.521711 1.408123 2.474064 2.985880 2.460430 0.000000 5.195892 5.384365 6.179480 7.262187 3.698934 2.424180 1.419369 4.885213 1.410378 2.830838 0.000000 4.347521 4.423934 6.370087 6.739918 3.780235 2.418929 1.417924 4.390194 2.817562 1.412493 2.432101 0.000000 2.452915 2.415775 1.420419 1.417790 2.371156 3.766140 6.579404 1.547357 4.720938 4.499943 6.060469 5.890331 0.000000 6.696649 6.867275 8.359302 9.103067 5.784574 4.342819 1.518375 6.694954 3.858267 3.864465 2.556816 2.556463 8.093851 0.000000 4.582673 4.775442 4.535526 6.004104 2.559262 2.165692 3.464213 3.924912 1.093818 3.441721 2.191626 3.911178 4.638801 4.746701 0.000000 2.614848 2.493358 5.025602 4.838393 2.803928 2.187725 3.459451 2.735537 3.453629 1.092149 3.922938 2.178521 4.272427 4.734293 4.345668 0.000000 6.173792 6.388406 6.873288 8.146887 4.557494 3.415244 2.180155 5.822739 2.166786 3.926790 1.095989 3.429340 6.879711 2.764252 2.517389 5.018894 0.000000 4.867021 4.900711 7.179225 7.304309 4.676631 3.409744 2.177047 5.072464 3.913690 2.164114 3.428529 1.096159 6.612768 2.761186 5.007241 2.490348 4.340370 0.000000 3.413453 2.717599 2.064746 2.063102 2.657372 4.066138 6.860664 2.209306 4.872164 4.917587 6.236848 6.271248 1.102833 8.373837 4.662327 4.781200 6.985673 7.042263 0.000000 7.048887 7.032273 8.947458 9.444788 6.297955 4.863593 2.180844 7.072010 4.616757 4.116383 3.431596 2.722149 8.535654 1.103918 5.577736 4.812110 3.760520 2.516617 8.812515 0.000000 7.460872 7.505533 8.850162 9.724804 6.261518 4.864666 2.180570 7.306133 4.115547 4.621394 2.725125 3.427667 8.622226 1.104037 4.836944 5.564594 2.526251 3.752218 8.792438 1.786249 0.000000 6.931515 7.429783 8.644792 9.493071 6.256641 4.838754 2.176596 7.122265 4.348116 4.360035 3.082869 3.089743 8.514476 1.107317 5.192056 5.189313 3.192651 3.202438 8.902794 1.780471 1.780604 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H8F4O</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="-1.576399"
                                 y3="-0.835808"
                                 z3="1.214018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.637564"
                                 y3="-1.404702"
                                 z3="-0.992308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.149279"
                                 y3="1.509804"
                                 z3="0.633669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-4.07825"
                                 y3="-0.48038"
                                 z3="-0.02756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.671204"
                                 y3="0.643043"
                                 z3="-0.366544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.730913"
                                 y3="0.331554"
                                 z3="-0.196537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.520892"
                                 y3="-0.031509"
                                 z3="0.054279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.669616"
                                 y3="-0.265824"
                                 z3="-0.093836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.579622"
                                 y3="1.447409"
                                 z3="-0.300712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.230531"
                                 y3="-0.966527"
                                 z3="0.022964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.971556"
                                 y3="1.25664"
                                 z3="-0.177045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.628089"
                                 y3="-1.129096"
                                 z3="0.147621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.032451"
                                 y3="0.439454"
                                 z3="-0.292771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.01782"
                                 y3="-0.223908"
                                 z3="0.220561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.149753"
                                 y3="2.438129"
                                 z3="-0.474272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.566342"
                                 y3="-1.830655"
                                 z3="0.093138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.638076"
                                 y3="2.122724"
                                 z3="-0.259767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.027661"
                                 y3="-2.135395"
                                 z3="0.318696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.145575"
                                 y3="0.832685"
                                 z3="-1.316887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.336498"
                                 y3="-1.228906"
                                 z3="-0.106637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.589124"
                                 y3="0.521089"
                                 z3="-0.360379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.317044"
                                 y3="-0.113412"
                                 z3="1.280941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 8 F 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.0893127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8F4O/c1-6-2-4-7(5-3-6)14-9(12,13)8(10)11/h2-5,8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,9,10,7,6,13,8,3,4,1,2,5/E:(2,3)(4,5)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3CC3C3C3C3CCHHHHHHHH/rB:;;;;s5;;s1s2s5;s6;s6;s7s9;s7s10;s3s4s8;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8994737 0.3100326 0.2858634</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= 5050 NPrTT= 26424 LenC2= 4519 LenP2D= 15415.</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= 156 RedAO= T EigKep= 7.83D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-821.205753958827</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.208450684807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002696725980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.428916306130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220465621323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.442199553855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013283247725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.447158343692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004958789837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448464713401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001306369709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448507289149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042575748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448510217039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002927889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448617953001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107735963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448617898444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448618113207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448618158264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448618164852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448618164975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448618164971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.448618165012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-821.448618165</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.177767253083e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.761138263042e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.208754167457e+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=77016979.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93730 IEndB=       93730 NGot=   402653184 MDV=   327571074</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571074 LenY=   327546297</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652804 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=76929979.</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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 7.91D-15 1.45D-09 XBig12= 2.20D+02 1.00D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 7.91D-15 1.45D-09 XBig12= 6.84D+01 1.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 7.91D-15 1.45D-09 XBig12= 3.24D-01 7.64D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 7.91D-15 1.45D-09 XBig12= 1.95D-04 1.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.91D-15 1.45D-09 XBig12= 2.71D-08 2.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.91D-15 1.45D-09 XBig12= 2.67D-12 1.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.91D-15 1.45D-09 XBig12= 9.99D-16 3.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 326 with 69 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 100.59 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">143.514 2.330 99.428 4.606 -4.749 58.824</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">227.584 7.499 204.401 9.148 -12.123 95.929</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">PT731.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 16:36:35 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-24.30572 -24.30269 -24.30227 -24.30220 -18.84900 -10.14628 -10.09743 -9.99181 -9.93131 -9.92688 -9.92622 -9.92267 -9.92242 -9.90357 -1.17437 -1.15278 -1.10981 -1.10532 -1.02888 -0.80396 -0.74819 -0.70575 -0.69793 -0.64623 -0.60519 -0.57696 -0.56407 -0.53154 -0.52840 -0.52073 -0.49304 -0.48647 -0.44933 -0.43685 -0.41444 -0.39985 -0.39689 -0.39405 -0.38706 -0.38122 -0.36923 -0.36402 -0.36202 -0.36100 -0.35176 -0.35000 -0.33900 -0.33425 -0.31823 -0.31467 -0.30886 -0.24495 -0.22411</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.05667 -0.05238 -0.02184 -0.00867 0.03504 0.06096 0.07388 0.08477 0.08845 0.10804 0.11484 0.12636 0.13619 0.14140 0.14922 0.15475 0.15862 0.17256 0.18786 0.19435 0.21155 0.23587 0.25436 0.25746 0.26807 0.28622 0.28932 0.29958 0.30790 0.31589 0.32512 0.33143 0.33431 0.34419 0.35350 0.36664 0.38198 0.38420 0.39747 0.40567 0.41302 0.42393 0.44018 0.46715 0.48666 0.49525 0.50291 0.60412 0.61557 0.63375 0.64077 0.68403 0.68737 0.71311 0.72677 0.75923 0.77553 0.80798 0.83111 0.86272 0.87556 0.88371 0.89817 0.91156 0.95193 0.96307 0.97415 0.98462 0.99696 1.00568 1.02446 1.05901 1.06942 1.07270 1.07448 1.10341 1.12834 1.16314 1.21305 1.22195 1.23477 1.25847 1.32699 1.45000 1.69645 1.75853 1.82888 1.98988 2.13555 22.24512 22.27749 22.42272 22.50519 22.55735 22.59252 22.63923 22.68391 22.76097 41.52241 52.87544 52.91638 52.96767 53.02920</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">F F F F O C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.156457 -0.177948 -0.169655 -0.164026 -0.265305 0.389551 0.438341 0.319760 -0.373653 -0.307101 -0.356967 -0.375573 0.054612 -0.802205 0.259387 0.283262 0.239209 0.237464 0.231992 0.228259 0.226808 0.240244</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">F F F F O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.156457 -0.177948 -0.169655 -0.164026 -0.265305 0.389551 0.438341 0.319760 -0.114267 -0.023839 -0.117758 -0.138109 0.286605 -0.106894</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.51165997e+00 3.63425717e-01 -6.01199179e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.43514278e+02 2.32954778e+00 9.94278942e+01 4.60642073e+00 -4.74895605e+00 5.88240310e+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">-29.9545 -7.7170 -0.0012 -0.0011 -0.0001 1.6010 5.1037 25.8738 49.7818</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">-29.3629 25.3945 49.7501 59.3220 82.5131 141.2679 180.0752 228.9376 258.2077 280.7483 314.3518 353.0804 364.1255 408.5180 452.8002 465.9153 500.2518 520.1847 537.0810 625.3629 695.9517 703.3042 718.5580 771.8072 822.0203 823.1459 833.0913 932.3232 948.3810 969.0683 988.4594 1002.5350 1008.8826 1014.9025 1048.6192 1100.7658 1123.6785 1154.6709 1195.7341 1220.6391 1229.3027 1294.7432 1311.8179 1339.9544 1379.2612 1400.4748 1412.0116 1473.6594 1473.9798 1499.2362 1601.5914 1621.0814 2978.1965 3059.8517 3088.5632 3092.3233 3135.4159 3137.9273 3172.5180 3187.6941</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">1.0231 5.3883 6.2537 12.5830 7.7245 4.8563 9.4722 13.0374 5.0977 13.1450 5.0206 4.9308 4.7438 2.9268 9.0195 8.9545 3.2571 7.5467 8.3526 7.2004 7.5095 3.3431 6.2002 6.0887 4.8201 1.4939 1.3016 7.4896 1.3731 1.3742 1.3995 8.5664 3.5654 5.4137 1.5542 7.8979 1.3608 2.7983 1.1670 2.8344 3.9262 1.1422 1.2747 1.8240 6.6659 1.2221 2.9325 1.0627 1.0933 2.5063 6.8278 6.5422 1.0389 1.0950 1.0998 1.0881 1.0902 1.0904 1.0958 1.0951</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0005 0.0020 0.0091 0.0261 0.0310 0.0571 0.1810 0.4026 0.2002 0.6104 0.2923 0.3622 0.3706 0.2878 1.0896 1.1453 0.4802 1.2032 1.4195 1.6591 2.1430 0.9743 1.8862 2.1369 1.9190 0.5964 0.5323 3.8357 0.7276 0.7603 0.8056 5.0728 2.1382 3.2854 1.0069 5.6383 1.0123 2.1982 0.9830 2.4882 3.4957 1.1282 1.2924 1.9295 7.4714 1.4123 3.4448 1.3598 1.3996 3.3191 10.3189 10.1294 5.4289 6.0405 6.1815 6.1303 6.3144 6.3257 6.4980 6.5563</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.6983 0.1167 0.7249 0.8962 0.8209 0.3228 3.0570 3.6349 3.5024 2.3947 2.2591 1.2101 4.8041 0.0646 11.8633 16.1917 6.8403 2.3314 3.2545 2.6755 40.6633 3.7422 27.1033 34.4144 34.1021 37.3278 18.8863 132.1140 18.9007 0.3914 0.1366 173.1912 2.6486 28.8756 23.9457 478.8244 37.2772 143.8348 6.2084 105.5736 192.6467 2.5893 1.1392 16.5576 8.0596 13.2169 0.2148 14.0242 14.2121 121.3360 3.4824 4.0086 30.1196 21.0231 16.8478 15.1020 15.1831 12.3483 3.1454 0.2706</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">9 9 9 9 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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</module>
