<?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-KIMIK2158</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000009818</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="0.6924"
                        y3="2.8196"
                        z3="-0.0001"/>
                  <atom elementType="F" id="a2" x3="1.6585" y3="1.2077" z3="1.0828"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.6411"
                        y3="1.1957"
                        z3="-1.0917"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.6922"
                        y3="-2.8198"
                        z3="0.0011"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.6583"
                        y3="-1.2088"
                        z3="-1.0830"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.6409"
                        y3="-1.1950"
                        z3="1.0915"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.4119"
                        y3="0.6975"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.4121"
                        y3="-0.6975"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6199"
                        y3="1.3950"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6203"
                        y3="-1.3947"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8688"
                        y3="1.4659"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.8684"
                        y3="-1.4660"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.8280"
                        y3="0.6976"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.8282"
                        y3="-0.6972"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.6432"
                        y3="2.4812"
                        z3="-0.0012"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.6438"
                        y3="-2.4809"
                        z3="0.0012"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.7687"
                        y3="1.2405"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.7690"
                        y3="-1.2399"
                        z3="0.0009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 4 F 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.0760191999999</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/C8H4F6/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,7,8,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFC3C3C3C3CCC3C3HHHH/rB:;;;;;;s7;s7;s8;s1s2s3s7;s4s5s6s8;s9;s10s13;s9;s10;s13;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-4147.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=000009818.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000009818</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">19 19 19 19 19 19 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">11 11 11 12 12 12 8 9 11 10 12 13 15 14 16 14 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.3651 1.3651 1.364 1.3652 1.3651 1.3642 1.395 1.3949 1.4935 1.3949 1.4934 1.3949 1.0864 1.3948 1.0865 1.3948 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">8 8 9 7 7 10 7 7 13 8 8 14 1 1 1 2 2 3 4 4 4 5 5 6 9 9 14 10 10 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">9 11 11 10 12 12 13 15 15 14 16 16 2 3 7 3 7 7 5 6 8 6 8 8 14 17 17 13 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">119.9939 120.9713 119.0347 119.9956 120.9621 119.0423 120.0013 121.231 118.7677 120.0084 121.2268 118.7648 105.2006 105.6467 113.5387 105.6548 113.5137 112.5429 105.1915 105.6369 113.5548 105.6446 113.5247 112.5417 120.0048 120.0132 119.982 119.996 120.0173 119.9867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">9 9 11 11 8 8 11 11 8 8 8 9 9 9 7 7 12 12 7 7 7 10 10 10 7 7 15 15 8 8 16 16 9 9 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">10 12 10 12 13 15 13 15 1 2 3 1 2 3 14 16 14 16 4 5 6 4 5 6 14 17 14 17 13 18 13 18 10 18 10 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">0.0047 179.999 179.9529 -0.0529 -0.0095 179.9866 -179.9586 0.0374 -179.95 -59.8553 60.0935 -0.0013 120.0934 -119.9578 0.0048 179.9922 -179.9896 -0.0022 179.9965 -59.9004 60.0421 -0.0092 120.0939 -119.9636 0.0047 -179.9986 -179.9914 0.0052 -0.0095 -179.998 -179.9972 0.0143 0.0047 179.9932 -179.9919 -0.0034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 4278 NPrTT= 22884 LenC2= 3968 LenP2D= 14038.</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= 148 RedAO= T EigKep= 7.20D-04 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 4 out of a maximum of 94</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="48">0.00851 0.00853 0.01611 0.01641 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.10401 0.10827 0.10828 0.12340 0.15468 0.16000 0.16000 0.16006 0.22000 0.22407 0.23752 0.24471 0.25000 0.25000 0.25000 0.25000 0.25029 0.26378 0.32373 0.33072 0.35215 0.35226 0.35266 0.35294 0.40561 0.42255 0.43950 0.45968 0.46475 0.46504 0.48686 0.51914 0.51936 0.52021 0.52121 0.54330 0.59610</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-7.67165077D-05 EMin= 8.51427769D-03</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">0.00244800 0.00000798 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000921 0.00000622 0.00000622</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="84">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="84">2.67709 2.67336 2.67415 2.67709 2.67340 2.67417 2.70401 2.67292 2.87754 2.67292 2.87751 2.66763 2.06494 2.66764 2.06494 2.66274 2.06853 2.06853 2.07789 2.16847 2.03683 2.07788 2.16846 2.03685 2.11744 2.07686 2.08888 2.11744 2.07685 2.08889 1.84632 1.84646 1.94699 1.86770 1.97397 1.97299 1.84636 1.84640 1.94701 1.86768 1.97384 1.97313 2.08786 2.08934 2.10599 2.08786 2.08935 2.10598 0.00082 -3.14038 -3.13976 0.00222 -0.00052 3.14142 3.14013 -0.00111 -3.14073 -1.06187 1.06409 0.00185 2.08071 -2.07651 -0.00069 3.14124 3.14053 -0.00072 -3.13997 -1.06112 1.06482 0.00201 2.08086 -2.07639 0.00008 -3.14142 3.14132 -0.00018 0.00025 -3.14135 3.14150 -0.00010 0.00007 -3.14152 3.14156 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="84">0.00037 -0.00086 -0.00101 0.00037 -0.00088 -0.00101 -0.00077 -0.00065 -0.00183 -0.00066 -0.00183 -0.00087 -0.00028 -0.00088 -0.00028 -0.00075 -0.00025 -0.00025 0.00017 -0.00017 0.00000 0.00017 -0.00017 0.00000 -0.00038 0.00000 0.00039 -0.00038 0.00000 0.00039 -0.00082 -0.00089 0.00082 -0.00123 0.00087 0.00097 -0.00084 -0.00087 0.00081 -0.00123 0.00092 0.00092 0.00022 -0.00009 -0.00012 0.00022 -0.00009 -0.00012 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00014 -0.00008 0.00001 0.00014 -0.00009 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00012 -0.00010 0.00000 0.00014 -0.00009 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="84">-0.00002 0.00030 0.00031 -0.00002 0.00030 0.00031 -0.00120 -0.00077 -0.00157 -0.00076 -0.00156 -0.00017 0.00020 -0.00017 0.00019 0.00011 -0.00006 -0.00006 0.00042 -0.00053 0.00011 0.00042 -0.00053 0.00011 -0.00044 -0.00068 0.00112 -0.00044 -0.00068 0.00112 -0.00067 -0.00070 -0.00148 0.00094 0.00081 0.00103 -0.00067 -0.00070 -0.00148 0.00093 0.00080 0.00103 0.00002 -0.00025 0.00024 0.00002 -0.00025 0.00024 0.00002 0.00003 0.00014 0.00016 0.00000 0.00002 -0.00011 -0.00009 0.00001 -0.00135 0.00124 0.00013 -0.00122 0.00137 -0.00003 0.00000 -0.00004 -0.00002 0.00016 -0.00120 0.00139 0.00018 -0.00118 0.00141 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="84">0.00147 -0.00129 -0.00157 0.00147 -0.00132 -0.00157 -0.00056 -0.00071 -0.00438 -0.00072 -0.00437 -0.00167 -0.00088 -0.00168 -0.00088 -0.00161 -0.00059 -0.00058 0.00039 0.00022 -0.00061 0.00041 0.00023 -0.00063 -0.00124 -0.00043 0.00167 -0.00124 -0.00043 0.00166 -0.00272 -0.00319 0.00425 -0.00587 0.00304 0.00342 -0.00279 -0.00310 0.00422 -0.00585 0.00325 0.00320 0.00084 -0.00026 -0.00058 0.00084 -0.00026 -0.00057 -0.00027 0.00077 -0.00063 0.00042 0.00011 -0.00008 0.00044 0.00025 0.00263 0.00424 0.00138 0.00228 0.00389 0.00103 0.00053 0.00034 -0.00043 -0.00063 0.00052 0.00216 -0.00068 0.00154 0.00318 0.00034 -0.00021 -0.00015 -0.00001 0.00004 -0.00063 -0.00030 -0.00043 -0.00011 0.00046 0.00012 0.00040 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="84">0.00145 -0.00099 -0.00126 0.00145 -0.00103 -0.00126 -0.00176 -0.00148 -0.00595 -0.00148 -0.00593 -0.00184 -0.00069 -0.00184 -0.00068 -0.00151 -0.00065 -0.00065 0.00082 -0.00032 -0.00050 0.00083 -0.00031 -0.00052 -0.00167 -0.00111 0.00279 -0.00167 -0.00110 0.00278 -0.00339 -0.00390 0.00276 -0.00496 0.00383 0.00443 -0.00346 -0.00380 0.00274 -0.00494 0.00403 0.00421 0.00085 -0.00051 -0.00034 0.00085 -0.00052 -0.00034 -0.00025 0.00081 -0.00048 0.00058 0.00012 -0.00006 0.00033 0.00015 0.00263 0.00288 0.00263 0.00241 0.00266 0.00240 0.00050 0.00034 -0.00048 -0.00064 0.00069 0.00096 0.00073 0.00172 0.00200 0.00176 -0.00022 -0.00015 -0.00005 0.00002 -0.00061 -0.00029 -0.00045 -0.00012 0.00046 0.00014 0.00039 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="84">2.67854 2.67236 2.67289 2.67854 2.67237 2.67291 2.70225 2.67144 2.87160 2.67144 2.87158 2.66580 2.06425 2.66580 2.06425 2.66123 2.06788 2.06788 2.07870 2.16815 2.03633 2.07870 2.16815 2.03633 2.11577 2.07575 2.09167 2.11577 2.07575 2.09167 1.84293 1.84256 1.94975 1.86274 1.97780 1.97741 1.84290 1.84260 1.94975 1.86274 1.97787 1.97734 2.08871 2.08883 2.10564 2.08871 2.08883 2.10564 0.00057 -3.13957 -3.14024 0.00280 -0.00040 3.14136 3.14046 -0.00095 -3.13810 -1.05899 1.06672 0.00426 2.08337 -2.07411 -0.00019 3.14158 3.14006 -0.00136 -3.13928 -1.06016 1.06554 0.00373 2.08285 -2.07463 -0.00015 -3.14157 3.14127 -0.00015 -0.00036 3.14154 3.14105 -0.00023 0.00053 -3.14138 -3.14124 0.00004</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">0.001831 0.000556 0.008725 0.002450</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.240178e-05</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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">11 11 11 12 12 12 8 9 11 10 12 13 15 14 16 14 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.4167 1.4147 1.4151 1.4167 1.4147 1.4151 1.4309 1.4144 1.5227 1.4144 1.5227 1.4116 1.0927 1.4117 1.0927 1.4091 1.0946 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0004|-DE/DX =   -0.0009|-DE/DX =   -0.001|-DE/DX =    0.0004|-DE/DX =   -0.0009|-DE/DX =   -0.001|-DE/DX =   -0.0008|-DE/DX =   -0.0007|-DE/DX =   -0.0018|-DE/DX =   -0.0007|-DE/DX =   -0.0018|-DE/DX =   -0.0009|-DE/DX =   -0.0003|-DE/DX =   -0.0009|-DE/DX =   -0.0003|-DE/DX =   -0.0008|-DE/DX =   -0.0003|-DE/DX =   -0.0003</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">8 8 9 7 7 10 7 7 13 8 8 14 1 1 1 2 2 3 4 4 4 5 5 6 9 9 14 10 10 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">9 11 11 10 12 12 13 15 15 14 16 16 2 3 7 3 7 7 5 6 8 6 8 8 14 17 17 13 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">119.0541 124.2439 116.702 119.0536 124.2434 116.7029 121.3206 118.9952 119.6842 121.3206 118.9947 119.6847 105.7865 105.7943 111.5541 107.0113 113.1003 113.0437 105.7889 105.791 111.5556 107.01 113.0927 113.0518 119.6255 119.7104 120.6641 119.6255 119.7107 120.6637</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0008|-DE/DX =   -0.0009|-DE/DX =    0.0008|-DE/DX =   -0.0012|-DE/DX =    0.0009|-DE/DX =    0.001|-DE/DX =   -0.0008|-DE/DX =   -0.0009|-DE/DX =    0.0008|-DE/DX =   -0.0012|-DE/DX =    0.0009|-DE/DX =    0.0009|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">9 9 11 11 8 8 11 11 8 8 8 9 9 9 7 7 12 12 7 7 7 10 10 10 7 7 15 15 8 8 16 16 9 9 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">10 12 10 12 13 15 13 15 1 2 3 1 2 3 14 16 14 16 4 5 6 4 5 6 14 17 14 17 13 18 13 18 10 18 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">0.0469 -179.9305 -179.8952 0.1274 -0.03 179.9902 179.9164 -0.0635 -179.9507 -60.8406 60.968 0.1059 119.2161 -118.9753 -0.0398 179.9799 179.9393 -0.041 -179.9069 -60.7978 61.0095 0.1152 119.2243 -118.9684 0.0044 -179.9899 179.9842 -0.0102 0.0143 180.0138 179.9945 -0.006 0.0038 -179.9957 -180.0019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="0.6924"
                                 y3="2.8196"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="1.6585" y3="1.2077" z3="1.0828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.6411"
                                 y3="1.1957"
                                 z3="-1.0917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.6922"
                                 y3="-2.8198"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.6583"
                                 y3="-1.2088"
                                 z3="-1.0830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.6409"
                                 y3="-1.1950"
                                 z3="1.0915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.4119"
                                 y3="0.6975"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.4121"
                                 y3="-0.6975"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.6199"
                                 y3="1.3950"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6203"
                                 y3="-1.3947"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.8688"
                                 y3="1.4659"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.8684"
                                 y3="-1.4660"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.8280"
                                 y3="0.6976"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.8282"
                                 y3="-0.6972"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.6432"
                                 y3="2.4812"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.6438"
                                 y3="-2.4809"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.7687"
                                 y3="1.2405"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.7690"
                                 y3="-1.2399"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 4 F 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.0760191999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4F6/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H">
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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">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>
                     </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="148">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">1.13097 0.86126 1.02896 0.89905 1.41709 1.10803 1.41167 0.49231 0.29795 0.49738 1.13099 0.86124 1.02963 0.90759 1.30189 1.41094 1.22045 0.41667 0.48275 0.36829 1.13099 0.86124 1.02961 0.90731 1.30810 1.40878 1.21689 0.41952 0.48213 0.36568 1.13097 0.86126 1.02897 0.89906 1.41710 1.10798 1.41167 0.49234 0.29796 0.49739 1.13099 0.86124 1.02962 0.90759 1.30184 1.41099 1.22045 0.41663 0.48284 0.36827 1.13099 0.86124 1.02962 0.90734 1.30801 1.40876 1.21693 0.41956 0.48209 0.36580 1.17422 0.81388 0.75636 0.39441 0.90794 0.92063 0.82825 -0.06912 -0.12265 0.21644 1.17422 0.81388 0.75636 0.39434 0.90796 0.92062 0.82830 -0.06922 -0.12269 0.21644 1.17435 0.81401 0.75538 0.55063 0.91742 0.97049 0.74582 0.01522 0.19211 0.22094 1.17435 0.81401 0.75538 0.55055 0.91744 0.97050 0.74583 0.01524 0.19211 0.22093 1.17467 0.81374 0.81725 0.28320 0.87386 0.77101 0.72157 0.10834 0.09754 0.08223 1.17467 0.81374 0.81725 0.28338 0.87383 0.77098 0.72154 0.10835 0.09754 0.08225 1.17439 0.81410 0.75994 0.51517 0.94859 0.93215 0.74050 0.10498 -0.00628 0.22460 1.17439 0.81410 0.75994 0.51513 0.94862 0.93215 0.74054 0.10500 -0.00630 0.22459 0.51352 0.20603 0.51352 0.20604 0.51757 0.22918 0.51757 0.22915</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.8692 0.0013 -0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8692</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.1565 -77.2582 -80.9229</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0024 -0.0021 -0.0107</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9561 -1.1457 -4.8104 0.0024 -0.0021 -0.0107</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-27.2080 0.0101 0.0031 -15.9161 0.0004 0.0066 7.6238 -0.0003 -0.0037 -0.0433</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1115.7923 -1136.4486 -210.5471 0.0158 -0.0213 0.0047 -0.0890 0.0035 0.1118 -365.8897 -269.9897 -225.2997 -0.1604 -0.0026 0.0032</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="0.567283"
                                 y3="2.95431"
                                 z3="-0.003175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.695439"
                                 y3="1.361656"
                                 z3="1.132342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.690358"
                                 y3="1.360183"
                                 z3="-1.142556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.566835"
                                 y3="-2.954414"
                                 z3="0.002304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.695116"
                                 y3="-1.361099"
                                 z3="-1.132269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.690254"
                                 y3="-1.361272"
                                 z3="1.142636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.380467"
                                 y3="0.715472"
                                 z3="-0.000545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.380586"
                                 y3="-0.715427"
                                 z3="0.001064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.616864"
                                 y3="1.402479"
                                 z3="-0.000944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.617105"
                                 y3="-1.402221"
                                 z3="0.001198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.878368"
                                 y3="1.572232"
                                 z3="-0.003162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.878101"
                                 y3="-1.572378"
                                 z3="0.003173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.844036"
                                 y3="0.704767"
                                 z3="-0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.844159"
                                 y3="-0.704292"
                                 z3="0.000617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.61565"
                                 y3="2.495195"
                                 z3="-0.002009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.616072"
                                 y3="-2.494937"
                                 z3="0.002092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.785547"
                                 y3="1.263108"
                                 z3="-0.000912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.78577"
                                 y3="-1.262462"
                                 z3="0.000966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 4 F 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.0760191999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4F6/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,7,8,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFC3C3C3C3CCC3C3HHHH/rB:;;;;;;s7;s7;s8;s1s2s3s7;s4s5s6s8;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.258026 0.000000 2.258480 2.274904 0.000000 5.908727 4.602086 4.603125 0.000000 4.601046 3.541449 2.721306 2.258080 0.000000 4.604150 2.722953 3.553649 2.258435 2.274909 0.000000 2.431179 2.451606 2.451154 3.790179 3.146584 3.147636 0.000000 3.790178 3.147053 3.147195 2.431187 2.451504 2.451261 1.430901 0.000000 2.679306 3.501050 3.498969 4.873507 4.459425 4.459050 1.414446 2.452329 0.000000 4.873493 4.459983 4.458516 2.679347 3.501035 3.499026 2.452326 1.414448 2.804701 0.000000 1.416656 1.414679 1.415101 4.537357 3.247521 3.252301 1.522731 2.611201 2.501000 3.882625 0.000000 4.537351 3.248325 3.251518 1.416655 1.414702 1.415109 2.611180 1.522715 3.882607 2.501002 3.144616 0.000000 4.086263 4.724562 4.721735 5.002365 5.113980 5.112228 2.463593 2.843509 1.411650 2.438188 3.822145 4.363451 0.000000 5.002332 5.114381 5.111824 4.086311 4.724388 4.721942 2.843504 2.463598 2.438184 1.411654 4.363460 3.822146 1.409059 0.000000 2.230691 3.678990 3.676791 5.870392 5.206694 5.206876 2.166355 3.439984 1.092717 3.897418 2.659321 4.771160 2.171306 3.427238 0.000000 5.870381 5.207388 5.206213 2.230741 3.679175 3.676660 3.439979 2.166353 3.897418 1.092717 4.771177 2.659326 3.427245 2.171315 4.990134 0.000000 4.669828 5.597784 5.594489 6.060588 6.180946 6.178954 3.448837 3.938066 2.173157 3.436003 4.674148 5.457985 1.094617 2.181026 2.495294 4.339301 0.000000 6.060550 6.181396 6.178503 4.669891 5.597684 5.594642 3.938061 3.448844 3.435997 2.173164 5.457994 4.674157 2.181022 1.094617 4.339288 2.495312 2.525571 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7993932 0.7046228 0.4383944</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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 4278 NPrTT= 22884 LenC2= 3925 LenP2D= 13873.</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= 148 RedAO= T EigKep= 7.86D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 145 145 145 145 145 MxSgAt= 18 MxSgA2= 18.</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">-905.127401051628</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.137103987630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009702936002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.352046341264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214942353634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.361000075041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008953733777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.369731650542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008731575501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.370388608511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000656957970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.370403991480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015382969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.370404803887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000812407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.370353185135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051618752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.370353594193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000409058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.370353557044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.370353610780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.370353611510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.370353611804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.370353611795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-905.370353612</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.026460757611e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.147635381458e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.335809949402e+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=62532713.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86962 IEndB=       86962 NGot=  2818572288 MDV=  2757693476</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2757693476 LenY=  2757671131</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.30913428e+00 5.03069172e-04 -1.98763211e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">9 9 9 9 9 9 6 6 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014130271 0.041110576 -0.000521145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020122272 -0.002681476 0.037063953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021070997 -0.001956491 -0.038097581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014164370 -0.041045322 0.000553304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020109076 0.002753497 -0.037088478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020980417 0.001891211 0.037993243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000590543 0.012564926 0.001198619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000556095 -0.012543242 -0.001160964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003799222 0.009751873 0.000092746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003688554 -0.009837308 -0.000128257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013443900 -0.005140628 0.000275997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013290824 0.005047021 -0.000195774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009428490 0.003604367 -0.000089469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009464326 -0.003518202 0.000100991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003635230 0.004519095 0.000029529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003641975 -0.004522937 -0.000023456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004644406 0.003308004 -0.000015796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004652241 -0.003304964 0.000012538</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041110576</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015165616</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391509441883</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391889590117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000380148234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391801061315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000088528802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391999627914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198566598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.392002687340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003059426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909386476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000093300864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909608730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909627074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909755713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909765091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909765634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909765654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909765655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-905.391909766</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.014335792191e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.080276151828e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.302954809315e+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=62532713.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86962 IEndB=       86962 NGot=  2818572288 MDV=  2757693476</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2757693476 LenY=  2757671131</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT470.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T05:14:32.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">F F F F F F C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.144683 -0.130443 -0.130257 -0.144702 -0.130462 -0.130339 0.179628 0.179792 -0.356378 -0.356337 0.256586 0.256479 -0.208148 -0.208172 0.280458 0.280443 0.253255 0.253282</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                        </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="148">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="148">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="148">1.13102 0.86123 1.03087 0.90986 1.40372 1.09894 1.40880 0.49127 0.32515 0.50260 1.13104 0.86122 1.03235 0.91542 1.30130 1.40689 1.19690 0.42727 0.49431 0.37929 1.13104 0.86122 1.03236 0.91544 1.30270 1.40680 1.19545 0.42821 0.49432 0.37864 1.13102 0.86123 1.03087 0.90986 1.40370 1.09896 1.40880 0.49127 0.32515 0.50260 1.13104 0.86122 1.03235 0.91543 1.30131 1.40686 1.19690 0.42728 0.49427 0.37931 1.13104 0.86122 1.03236 0.91544 1.30265 1.40685 1.19545 0.42819 0.49437 0.37864 1.17430 0.81395 0.75346 0.44495 0.89212 0.89977 0.82234 -0.08914 -0.13421 0.22449 1.17430 0.81395 0.75346 0.44494 0.89213 0.89976 0.82234 -0.08915 -0.13421 0.22449 1.17439 0.81404 0.75594 0.56595 0.90615 0.96694 0.73851 -0.00068 0.18424 0.22604 1.17439 0.81404 0.75594 0.56595 0.90614 0.96694 0.73851 -0.00067 0.18424 0.22604 1.17487 0.81372 0.81137 0.37107 0.83101 0.75581 0.69733 0.10185 0.09649 0.07847 1.17487 0.81372 0.81137 0.37108 0.83098 0.75584 0.69732 0.10184 0.09649 0.07847 1.17443 0.81413 0.75961 0.53134 0.94091 0.92511 0.73538 0.10302 -0.00266 0.22670 1.17443 0.81413 0.75961 0.53134 0.94092 0.92510 0.73539 0.10305 -0.00268 0.22670 0.51008 0.21111 0.51008 0.21111 0.51317 0.23650 0.51317 0.23650</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">F F F F F F C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.163473 -0.145986 -0.146190 -0.163469 -0.145985 -0.146206 0.197964 0.197984 -0.331505 -0.331514 0.268024 0.268013 -0.207971 -0.207972 0.278813 0.278812 0.250331 0.250331</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.34975911e+00 2.08553908e-04 1.22967912e-04</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">-5.9725 0.0005 0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9725</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.0763 -78.5364 -81.5976</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0005 0.0002 0.0112</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6605 -1.7996 -4.8608 -0.0005 0.0002 0.0112</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-30.0732 0.0041 -0.0076 -16.6864 0.0004 -0.0042 7.4502 -0.0005 0.0003 0.0374</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1124.8704 -1276.1289 -224.5632 -0.0018 0.0200 -0.0071 0.9677 0.0199 1.0078 -388.8935 -276.0781 -250.5444 0.2709 0.0034 0.0026</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">-905.3919098</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.032E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.01E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9519033,-1.337989,-3.6139143,-0.0003577,0.0001732,0.0083321</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H4F6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3497591 0.0002086 0.000123</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="0.56728281"
                        y3="2.95431044"
                        z3="-0.00317505">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000558415 0.000508659 -0.000017942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000106843 0.000470806 -0.001064705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000029027 0.000575167 0.001165695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000555684 -0.000505550 0.000014377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000103134 -0.000499815 0.001077121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021689 -0.000546619 -0.001162435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000828309 0.000427097 0.000008589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000822274 -0.000423428 -0.000032767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000478223 0.000064029 -0.000036581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000478230 -0.000062685 0.000055675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.002192341 -0.002608162 -0.000091454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.002175769 0.002603738 0.000083503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000748400 -0.000530796 0.000022082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000750892 0.000529110 -0.000022604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000189411 -0.000282861 -0.000002680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000188417 0.000282272 0.000004208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000210876 -0.000141239 0.000006627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000211193 0.000140277 -0.000006710</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="1.69543895"
                        y3="1.36165606"
                        z3="1.13234201"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.69035846"
                        y3="1.36018294"
                        z3="-1.14255612"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.56683527"
                        y3="-2.95441438"
                        z3="0.00230357"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.69511609"
                        y3="-1.36109926"
                        z3="-1.13226862"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.69025424"
                        y3="-1.36127227"
                        z3="1.14263557"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.38046652"
                        y3="0.7154723"
                        z3="-0.00054532"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.38058582"
                        y3="-0.71542738"
                        z3="0.00106382"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.61686367"
                        y3="1.4024793"
                        z3="-0.00094378"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.61710488"
                        y3="-1.40222072"
                        z3="0.00119787"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.87836801"
                        y3="1.57223222"
                        z3="-0.00316237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.87810082"
                        y3="-1.57237775"
                        z3="0.00317324"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.84403595"
                        y3="0.70476706"
                        z3="-0.00041841"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.84415899"
                        y3="-0.70429196"
                        z3="0.00061674"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.61564968"
                        y3="2.49519538"
                        z3="-0.00200865"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.61607233"
                        y3="-2.49493727"
                        z3="0.00209153"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.78554662"
                        y3="1.2631077"
                        z3="-0.0009125"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.78577019"
                        y3="-1.26246243"
                        z3="0.00096647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.0760191999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H4F6/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,7,8,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFC3C3C3C3CCC3C3HHHH/rB:;;;;;;s7;s7;s8;s1s2s3s7;s4s5s6s8;s9;s10s13;s9;s10;s13;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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000009818</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-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">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H4F6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="0.56728"
                        y3="2.95431"
                        z3="-0.00318"/>
                  <atom elementType="F"
                        id="a2"
                        x3="1.69544"
                        y3="1.36166"
                        z3="1.13234"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.69036"
                        y3="1.36018"
                        z3="-1.14256"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.56684"
                        y3="-2.95441"
                        z3="0.0023"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.69512"
                        y3="-1.3611"
                        z3="-1.13227"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.69025"
                        y3="-1.36127"
                        z3="1.14264"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.38047"
                        y3="0.71547"
                        z3="-0.00055"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.38059"
                        y3="-0.71543"
                        z3="0.00106"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.61686"
                        y3="1.40248"
                        z3="-0.00094"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.61711"
                        y3="-1.40222"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.87837"
                        y3="1.57223"
                        z3="-0.00316"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.8781"
                        y3="-1.57238"
                        z3="0.00317"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.84404"
                        y3="0.70477"
                        z3="-0.00042"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.84416"
                        y3="-0.70429"
                        z3="0.00062"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.61565"
                        y3="2.4952"
                        z3="-0.00201"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.61607"
                        y3="-2.49494"
                        z3="0.00209"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.78555"
                        y3="1.26311"
                        z3="-0.00091"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.78577"
                        y3="-1.26246"
                        z3="0.00097"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 4 F 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.0760191999999</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/C8H4F6/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,7,8,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFC3C3C3C3CCC3C3HHHH/rB:;;;;;;s7;s7;s8;s1s2s3s7;s4s5s6s8;s9;s10s13;s9;s10;s13;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-13136.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=000009818-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000009818</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">19 19 19 19 19 19 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.002608 0.000801 0.009448 0.003803</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.675323e-05</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">970.4958862546</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="0.567283"
                                 y3="2.95431"
                                 z3="-0.003175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.695439"
                                 y3="1.361656"
                                 z3="1.132342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.690358"
                                 y3="1.360183"
                                 z3="-1.142556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.566835"
                                 y3="-2.954414"
                                 z3="0.002304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.695116"
                                 y3="-1.361099"
                                 z3="-1.132269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.690254"
                                 y3="-1.361272"
                                 z3="1.142636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.380467"
                                 y3="0.715472"
                                 z3="-0.000545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.380586"
                                 y3="-0.715427"
                                 z3="0.001064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.616864"
                                 y3="1.402479"
                                 z3="-0.000944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.617105"
                                 y3="-1.402221"
                                 z3="0.001198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.878368"
                                 y3="1.572232"
                                 z3="-0.003162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.878101"
                                 y3="-1.572378"
                                 z3="0.003173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.844036"
                                 y3="0.704767"
                                 z3="-0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.844159"
                                 y3="-0.704292"
                                 z3="0.000617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.61565"
                                 y3="2.495195"
                                 z3="-0.002009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.616072"
                                 y3="-2.494937"
                                 z3="0.002092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.785547"
                                 y3="1.263108"
                                 z3="-0.000912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.78577"
                                 y3="-1.262462"
                                 z3="0.000966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 4 F 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.0760191999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4F6/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,7,8,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFC3C3C3C3CCC3C3HHHH/rB:;;;;;;s7;s7;s8;s1s2s3s7;s4s5s6s8;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.258026 0.000000 2.258479 2.274904 0.000000 5.908727 4.602086 4.603125 0.000000 4.601045 3.541449 2.721306 2.258080 0.000000 4.604150 2.722952 3.553649 2.258435 2.274910 0.000000 2.431179 2.451606 2.451154 3.790178 3.146584 3.147636 0.000000 3.790177 3.147053 3.147194 2.431187 2.451505 2.451261 1.430900 0.000000 2.679306 3.501051 3.498969 4.873507 4.459425 4.459050 1.414446 2.452328 0.000000 4.873493 4.459983 4.458516 2.679347 3.501035 3.499026 2.452325 1.414449 2.804701 0.000000 1.416656 1.414679 1.415101 4.537357 3.247521 3.252300 1.522731 2.611200 2.501001 3.882625 0.000000 4.537351 3.248326 3.251518 1.416655 1.414702 1.415109 2.611181 1.522715 3.882608 2.501002 3.144616 0.000000 4.086263 4.724562 4.721735 5.002365 5.113980 5.112228 2.463592 2.843508 1.411649 2.438188 3.822145 4.363451 0.000000 5.002331 5.114381 5.111824 4.086310 4.724388 4.721941 2.843503 2.463598 2.438184 1.411654 4.363460 3.822146 1.409059 0.000000 2.230691 3.678991 3.676791 5.870392 5.206694 5.206875 2.166355 3.439983 1.092717 3.897418 2.659321 4.771160 2.171305 3.427238 0.000000 5.870380 5.207387 5.206213 2.230740 3.679175 3.676660 3.439979 2.166352 3.897417 1.092717 4.771176 2.659326 3.427245 2.171315 4.990134 0.000000 4.669829 5.597784 5.594489 6.060588 6.180946 6.178954 3.448837 3.938066 2.173157 3.436004 4.674149 5.457986 1.094618 2.181026 2.495294 4.339301 0.000000 6.060549 6.181396 6.178502 4.669890 5.597684 5.594641 3.938060 3.448844 3.435996 2.173164 5.457993 4.674157 2.181021 1.094616 4.339287 2.495313 2.525571 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H4F6</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="2.954344"
                                 y3="-0.446525"
                                 z3="0.002405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.359613"
                                 y3="-1.574729"
                                 z3="1.134956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.362423"
                                 y3="-1.569718"
                                 z3="-1.139941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.95438"
                                 y3="-0.446384"
                                 z3="-0.00324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.358873"
                                 y3="-1.574617"
                                 z3="-1.134777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-1.36333"
                                 y3="-1.569686"
                                 z3="1.140123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.715455"
                                 y3="0.501108"
                                 z3="0.000791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.715444"
                                 y3="0.501153"
                                 z3="-0.000294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.402398"
                                 y3="1.737541"
                                 z3="0.001647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.402301"
                                 y3="1.737636"
                                 z3="-0.001491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.572284"
                                 y3="-0.757682"
                                 z3="-0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.572332"
                                 y3="-0.757579"
                                 z3="0.00024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.704622"
                                 y3="2.964677"
                                 z3="0.000822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.704436"
                                 y3="2.964727"
                                 z3="-0.000796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.495114"
                                 y3="1.736384"
                                 z3="0.002639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.495017"
                                 y3="1.736546"
                                 z3="-0.002654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.262914"
                                 y3="3.906217"
                                 z3="0.00135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.262655"
                                 y3="3.906309"
                                 z3="-0.001527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 4 F 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.0760191999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4F6/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,7,8,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFC3C3C3C3CCC3C3HHHH/rB:;;;;;;s7;s7;s8;s1s2s3s7;s4s5s6s8;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7993932 0.7046229 0.4383945</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= 4278 NPrTT= 22884 LenC2= 3925 LenP2D= 13873.</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= 148 RedAO= T EigKep= 7.86D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 145 145 145 145 145 MxSgAt= 18 MxSgA2= 18.</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">-905.130387476653</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.090716921840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039670554813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.372000924764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281284002924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.381970942863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009970018099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391008778161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009037835297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391976638247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000967860086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.392001824543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025186297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.392002550947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000726403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909361343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000093189603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909692463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000331120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909653102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909706037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909707348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.391909707471</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">-905.391909707515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-905.391909708</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.014335828753e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.080276213704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.302954834867e+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=62532065.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86314 IEndB=       86314 NGot=   939524096 MDV=   878645932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878645932 LenY=   878623587</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=  11026 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 939523764 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=62451385.</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= 11026 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 8.83D-15 1.75D-09 XBig12= 2.03D+02 9.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 8.83D-15 1.75D-09 XBig12= 4.85D+01 1.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 8.83D-15 1.75D-09 XBig12= 2.45D-01 9.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 8.83D-15 1.75D-09 XBig12= 3.43D-04 4.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 8.83D-15 1.75D-09 XBig12= 7.67D-08 3.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.83D-15 1.75D-09 XBig12= 8.86D-12 4.72D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.83D-15 1.75D-09 XBig12= 2.27D-15 9.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 281 with 57 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 83.62 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">95.928 0.001 106.694 0.040 -0.004 48.244</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">188.799 0.001 203.568 0.117 -0.013 82.226</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">PT646.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T05:17:23.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-24.31793 -24.31793 -24.31208 -24.31207 -24.31195 -24.31194 -10.16955 -10.16952 -9.98482 -9.98457 -9.95788 -9.95785 -9.95599 -9.95567 -1.20224 -1.19967 -1.12551 -1.12351 -1.12267 -1.11943 -0.84065 -0.75625 -0.74938 -0.67402 -0.64783 -0.59767 -0.58965 -0.55210 -0.53090 -0.52955 -0.52540 -0.52326 -0.50384 -0.46398 -0.45244 -0.43712 -0.40719 -0.40254 -0.39838 -0.39469 -0.38964 -0.38462 -0.37636 -0.37070 -0.36374 -0.36356 -0.36224 -0.35670 -0.35252 -0.34762 -0.34053 -0.28156 -0.27976</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.11183 -0.09038 0.00690 0.01693 0.01719 0.02655 0.04146 0.05299 0.07300 0.10161 0.11552 0.11941 0.13329 0.13770 0.16525 0.20119 0.20306 0.22360 0.22626 0.23009 0.24543 0.26602 0.27504 0.28357 0.29995 0.32177 0.32241 0.33413 0.34277 0.36115 0.36401 0.37395 0.37986 0.39019 0.40140 0.41918 0.42386 0.43349 0.48554 0.50362 0.57235 0.57547 0.58747 0.63836 0.66933 0.66990 0.71245 0.71332 0.75908 0.78792 0.81603 0.82047 0.83787 0.87932 0.88711 0.90406 0.94060 0.94088 0.94276 0.98463 0.99694 1.01484 1.04087 1.04135 1.05976 1.07864 1.08458 1.12683 1.15249 1.16153 1.18260 1.21748 1.27681 1.29439 1.45446 1.77049 1.77734 1.80231 1.91785 2.12419 2.24213 22.15458 22.37881 22.39011 22.50897 22.52560 22.61914 22.63625 22.73163 52.89263 52.89654 52.89699 52.96127 53.03802 53.06846</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">F F F F F F C C C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.163473 -0.145986 -0.146191 -0.163469 -0.145985 -0.146207 0.197963 0.197983 -0.331505 -0.331514 0.268024 0.268014 -0.207971 -0.207972 0.278814 0.278812 0.250331 0.250331</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 F F C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.163473 -0.145986 -0.146191 -0.163469 -0.145985 -0.146207 0.197963 0.197983 -0.052692 -0.052702 0.268024 0.268014 0.042360 0.042359</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">8.43782294e-05 2.34975722e+00 5.08417830e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.59276289e+01 7.02184411e-04 1.06693910e+02 3.96014978e-02 -4.42641456e-03 4.82435105e+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">-48.2987 -0.0009 -0.0008 0.0006 10.1846 12.9266 16.6804 63.8778 93.6703</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="48">-48.0887 63.8772 93.6482 153.3070 154.5260 220.6478 251.4633 280.0149 310.4637 344.2253 377.8085 391.3060 431.3961 448.9386 493.2678 546.1574 559.0247 568.5496 606.9515 614.5971 680.2875 746.8980 750.2681 781.8876 906.0880 979.8320 980.0634 987.1625 990.2716 1002.3792 1010.8498 1024.3593 1025.3371 1084.9040 1138.7427 1190.8497 1232.5774 1262.2099 1296.5408 1374.0025 1433.1958 1486.7313 1586.7193 1609.9096 3148.4820 3165.6573 3183.8505 3189.5533</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">17.5617 13.4233 5.3038 17.4645 8.9502 13.3818 9.1021 7.8521 18.4439 4.9665 10.1064 12.1679 6.4262 10.8216 16.3402 9.1053 6.2182 4.2006 12.8307 9.3648 9.1836 8.5751 4.9687 1.2435 1.3827 1.4394 8.0882 9.6032 8.4182 9.4645 1.3605 5.6766 9.9528 2.6958 2.0963 1.0956 4.1468 3.2740 1.4313 11.3177 2.1200 2.5197 6.8457 6.0029 1.0875 1.0931 1.0936 1.0982</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0239 0.0323 0.0274 0.2418 0.1259 0.3839 0.3391 0.3627 1.0474 0.3467 0.8499 1.0977 0.7046 1.2850 2.3425 1.6002 1.1449 0.8000 2.7849 2.0841 2.5041 2.8185 1.6479 0.4479 0.6689 0.8142 4.5773 5.5137 4.8639 5.6029 0.8190 3.5095 6.1649 1.8695 1.6016 0.9154 3.7119 3.0732 1.4176 12.5888 2.5657 3.2815 10.1547 9.1668 6.3514 6.4544 6.5316 6.5822</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.0000 0.0273 0.0000 0.2067 0.0028 2.8706 0.0000 0.7122 0.0239 0.1099 15.8810 2.9223 0.1857 0.0000 1.0259 1.3965 12.0268 0.0001 14.8311 11.2916 0.0978 6.5162 0.0007 114.4084 0.0001 37.3852 67.0529 0.0749 186.1161 110.5341 0.0000 90.2059 401.8371 111.7412 86.8082 8.0475 132.6242 307.5701 4.2774 6.7800 7.6435 0.1841 5.6120 3.9290 2.9619 6.6718 0.0131 6.0552</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">9 9 9 9 9 9 6 6 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.00 0.00 -0.21 0.23 0.22 0.32 -0.23 -0.22 0.32 0.00 0.00 0.21 -0.23 0.22 -0.32 0.23 -0.22 -0.32 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.37 -0.19 -0.19 -0.11 0.19 0.19 -0.11 0.00 0.00 0.37 -0.19 0.19 -0.11 0.19 -0.19 -0.11 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.35 0.00 0.00 -0.35 0.00 0.00 0.05 -0.08 0.10 0.05 0.08 -0.10 0.05 0.00 0.00 -0.05 0.08 0.10 -0.05 -0.08 -0.10 -0.05 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 -0.29 0.00 0.00 0.29 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 -0.48 0.00 0.00 0.48 0.00 0.00 -0.32 0.00 0.00 0.32 0.16 0.28 -0.01 0.41 -0.06 0.00 0.37 -0.03 0.00 -0.16 0.28 -0.01 -0.37 -0.03 0.00 -0.41 -0.06 0.00 0.01 -0.11 0.03 -0.01 -0.11 0.03 -0.02 -0.08 0.01 0.02 -0.08 0.01 0.21 0.00 0.01 -0.21 0.00 0.01 0.00 -0.08 -0.02 0.00 -0.08 -0.02 -0.03 -0.06 0.00 0.03 -0.06 0.01 0.01 -0.09 -0.05 -0.01 -0.09 -0.05 0.01 0.01 0.11 -0.17 0.16 0.00 0.21 -0.16 0.00 -0.01 0.01 0.11 -0.21 -0.16 0.00 0.17 0.16 0.00 0.00 -0.01 -0.26 0.00 -0.01 -0.26 0.00 0.00 -0.07 0.00 0.00 -0.07 0.01 0.00 -0.09 -0.01 0.00 -0.09 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.47 0.00 0.00 0.47 -0.15 0.20 0.00 0.18 -0.26 -0.04 0.18 -0.26 0.04 -0.15 -0.20 0.00 0.18 0.26 -0.04 0.18 0.26 0.04 -0.18 -0.13 0.00 -0.18 0.13 0.00 -0.10 -0.16 0.00 -0.10 0.16 0.00 -0.09 -0.14 0.00 -0.09 0.14 0.00 0.02 -0.10 0.00 0.02 0.10 0.00 -0.10 -0.22 0.00 -0.10 0.22 0.00 0.15 -0.17 0.00 0.15 0.17 0.00 0.00 0.00 0.14 0.19 -0.19 0.05 -0.19 0.19 0.05 0.00 0.00 -0.14 -0.19 -0.19 -0.05 0.19 0.19 -0.05 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.28 0.00 0.00 0.28 0.00 0.00 -0.40 0.00 0.00 0.40 0.11 -0.23 0.00 0.04 -0.14 -0.03 0.04 -0.14 0.03 0.11 0.23 0.00 0.04 0.14 -0.03 0.04 0.14 0.03 0.08 0.00 0.00 0.08 0.00 0.00 -0.11 0.12 0.00 -0.11 -0.12 0.00 0.08 -0.08 0.00 0.08 0.08 0.00 -0.30 0.04 0.00 -0.30 -0.04 0.00 -0.10 0.29 0.00 -0.10 -0.29 0.00 -0.39 0.10 0.00 -0.39 -0.10 0.00 -0.33 0.46 0.00 -0.09 -0.22 -0.11 -0.09 -0.23 0.11 0.33 0.46 0.00 0.09 -0.22 0.11 0.09 -0.23 -0.11 -0.04 0.01 0.00 0.04 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.18 -0.04 0.00 0.18 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.02 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.10 -0.12 0.07 -0.02 0.12 -0.07 -0.01 0.00 0.00 -0.10 -0.12 -0.06 -0.02 0.12 0.07 -0.01 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.46 0.00 0.00 0.46 0.00 0.00 -0.38 0.00 0.00 -0.38 -0.10 0.14 0.00 -0.05 0.18 0.12 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