<?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-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000009712</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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="Si"
                        id="a1"
                        x3="1.7996"
                        y3="-0.0004"
                        z3="-0.0004"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.3105"
                        y3="-0.0005"
                        z3="1.5103"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.3242"
                        y3="-1.3041"
                        z3="-0.7538"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.3193"
                        y3="1.3066"
                        z3="-0.7520"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0641"
                        y3="-0.0003"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7615"
                        y3="1.2077"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7615"
                        y3="-1.2083"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1564"
                        y3="1.2077"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.1564"
                        y3="-1.2082"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8539"
                        y3="-0.0003"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.2424"
                        y3="2.1635"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.2425"
                        y3="-2.1641"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.6997"
                        y3="2.1482"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.6998"
                        y3="-2.1487"
                        z3="-0.0009"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.9399"
                        y3="-0.0003"
                        z3="-0.0011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <formula concise="C 6 H 5 F 3 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">157.14490959999995</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/C6H5F3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15SiFFFC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;/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-6252.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=000009712.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000009712</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">28 19 19 19 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">27.9769284 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 1 1 1 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 1 1 5 5 6 6 7 7 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">2 3 4 5 6 7 8 11 9 12 10 13 10 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.5948 1.5945 1.5948 1.8637 1.3949 1.3949 1.3949 1.0877 1.3949 1.0876 1.3949 1.0861 1.3948 1.0862 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">2 2 2 3 3 4 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">3 4 5 4 5 5 6 7 7 8 11 11 9 12 12 10 13 13 10 14 14 9 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">110.0074 110.0053 108.6849 109.8883 109.211 109.0163 120.0017 119.9955 120.0028 119.9986 121.4948 118.5066 119.9945 121.4994 118.5061 120.0022 120.0138 119.984 120.0083 120.0143 119.9774 119.9936 120.0022 120.0042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">2 2 3 3 4 4 1 1 7 7 1 1 6 6 5 5 11 11 5 5 12 12 6 6 13 13 7 7 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">6 7 6 7 6 7 8 11 8 11 9 12 9 12 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">90.0075 -90.0067 -149.9714 30.0144 -29.8961 150.0897 179.9905 -0.0543 0.0047 179.9599 -179.9858 0.0468 0.0 -179.9674 -0.0095 179.9892 -179.966 0.0327 0.0 -179.9905 179.9684 -0.0222 0.0095 179.9966 -179.9892 -0.002 -0.0047 -179.9919 179.9858 -0.0014</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>
                  </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">79</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2775 NPrTT= 14085 LenC2= 2603 LenP2D= 9168.</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= 118 RedAO= T EigKep= 1.04D-03 NBF= 118</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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 6 out of a maximum of 79</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="39">0.01247 0.01553 0.02063 0.02155 0.02156 0.02156 0.02157 0.02157 0.02166 0.02223 0.10140 0.10520 0.11751 0.15946 0.15999 0.16000 0.16000 0.16077 0.20959 0.21999 0.22000 0.22674 0.24569 0.25000 0.25000 0.34359 0.35086 0.35169 0.35259 0.35272 0.36167 0.42245 0.42539 0.46480 0.46483 0.46667 0.52252 0.52274 0.56748</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02242872D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00045487 0.00000018</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="69">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="69">3.19630 3.19223 3.19221 3.51060 2.68516 2.68517 2.66818 2.07119 2.66818 2.07119 2.67226 2.06921 2.67226 2.06921 2.07023 1.82975 1.82984 2.01681 1.88941 1.94448 1.94440 2.09594 2.09592 2.09133 2.09317 2.10428 2.08567 2.09318 2.10428 2.08566 2.09580 2.08971 2.09767 2.09580 2.08971 2.09767 2.09707 2.09305 2.09305 1.57206 -1.57042 -2.62554 0.51517 -0.51359 2.62711 -3.13810 0.01513 0.00438 -3.12557 3.13811 -0.01516 -0.00437 3.12555 0.00034 -3.13961 3.13042 -0.00953 -0.00036 3.13960 -3.13040 0.00956 -0.00509 -3.14146 3.13485 -0.00152 0.00510 3.14147 -3.13485 0.00152</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="69">-0.00013 -0.00008 -0.00007 -0.00002 0.00005 0.00005 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00005 -0.00005 0.00010 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="69">-0.00029 -0.00024 -0.00024 0.00009 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00008 0.00004 0.00008 0.00004 0.00005 -0.00010 -0.00010 0.00041 0.00027 -0.00023 -0.00022 0.00004 0.00003 -0.00007 0.00005 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00021 -0.00024 0.00019 -0.00026 0.00022 -0.00023 -0.00043 -0.00044 0.00003 0.00001 0.00043 0.00044 -0.00002 -0.00001 0.00001 -0.00018 0.00003 -0.00016 -0.00003 0.00017 -0.00003 0.00017 -0.00006 -0.00010 0.00013 0.00009 0.00007 0.00010 -0.00013 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="69">-0.00008 0.00000 0.00001 -0.00017 0.00004 0.00004 -0.00005 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00018 -0.00019 0.00033 -0.00005 0.00002 0.00003 0.00005 0.00004 -0.00009 0.00004 -0.00007 0.00003 0.00004 -0.00007 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00001 -0.00010 0.00000 -0.00009 0.00001 -0.00012 -0.00002 0.00000 0.00028 -0.00010 0.00018 -0.00002 -0.00026 0.00008 -0.00016 -0.00004 0.00043 -0.00032 0.00014 0.00008 -0.00042 0.00032 -0.00017 0.00020 0.00043 -0.00027 -0.00004 -0.00022 -0.00045 0.00028 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="69">-0.00037 -0.00024 -0.00023 -0.00008 0.00010 0.00010 0.00001 0.00005 0.00001 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 -0.00029 -0.00029 0.00074 0.00022 -0.00021 -0.00019 0.00008 0.00007 -0.00016 0.00009 -0.00010 0.00000 0.00009 -0.00010 0.00000 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00006 -0.00004 0.00002 0.00002 0.00011 -0.00025 0.00010 -0.00025 0.00010 -0.00025 -0.00043 -0.00016 -0.00008 0.00019 0.00042 0.00018 0.00006 -0.00018 -0.00002 0.00025 -0.00029 -0.00002 0.00005 -0.00024 0.00029 -0.00001 0.00014 0.00033 -0.00014 0.00006 -0.00015 -0.00034 0.00014 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="69">3.19593 3.19199 3.19198 3.51052 2.68526 2.68527 2.66819 2.07124 2.66818 2.07124 2.67230 2.06924 2.67230 2.06924 2.07026 1.82946 1.82955 2.01755 1.88963 1.94427 1.94421 2.09602 2.09599 2.09117 2.09327 2.10418 2.08567 2.09327 2.10419 2.08567 2.09581 2.08964 2.09773 2.09581 2.08964 2.09774 2.09703 2.09307 2.09307 1.57216 -1.57067 -2.62544 0.51492 -0.51349 2.62686 -3.13853 0.01497 0.00430 -3.12538 3.13852 -0.01498 -0.00431 3.12537 0.00032 -3.13936 3.13013 -0.00955 -0.00031 3.13936 -3.13011 0.00955 -0.00495 -3.14113 3.13471 -0.00146 0.00495 3.14113 -3.13471 0.00147</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">0.000128 0.000028 0.002493 0.000455</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.035903e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 1 1 5 5 6 6 7 7 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">2 3 4 5 6 7 8 11 9 12 10 13 10 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.6914 1.6893 1.6892 1.8577 1.4209 1.4209 1.4119 1.096 1.4119 1.096 1.4141 1.095 1.4141 1.095 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">2 2 2 3 3 4 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">3 4 5 4 5 5 6 7 7 8 11 11 9 12 12 10 13 13 10 14 14 9 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">104.8368 104.842 115.5546 108.2554 111.4106 111.406 120.0884 120.0874 119.8242 119.9301 120.5664 119.5002 119.9304 120.5666 119.4997 120.0807 119.7314 120.1878 120.0805 119.7315 120.1879 120.153 119.9232 119.9231</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">2 2 3 3 4 4 1 1 7 7 1 1 6 6 5 5 11 11 5 5 12 12 6 6 13 13 7 7 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">6 7 6 7 6 7 8 11 8 11 9 12 9 12 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">90.0722 -89.9786 -150.4321 29.517 -29.4268 150.5224 -179.7997 0.8671 0.251 -179.0822 179.8003 -0.8686 -0.2504 179.0807 0.0195 -179.8865 179.3597 -0.5462 -0.0205 179.8861 -179.3589 0.5477 -0.2918 -179.9924 179.6138 -0.0869 0.2923 179.993 -179.6139</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="Si"
                                 id="a1"
                                 x3="1.7996"
                                 y3="-0.0004"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.3105"
                                 y3="-0.0005"
                                 z3="1.5103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.3242"
                                 y3="-1.3041"
                                 z3="-0.7538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.3193"
                                 y3="1.3066"
                                 z3="-0.7520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0641"
                                 y3="-0.0003"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.7615"
                                 y3="1.2077"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.7615"
                                 y3="-1.2083"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.1564"
                                 y3="1.2077"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.1564"
                                 y3="-1.2082"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.8539"
                                 y3="-0.0003"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.2424"
                                 y3="2.1635"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.2425"
                                 y3="-2.1641"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.6997"
                                 y3="2.1482"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.6998"
                                 y3="-2.1487"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.9399"
                                 y3="-0.0003"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 5 F 3 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">157.14490959999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H5F3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15SiFFFC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 1.594752 0.000000 1.594506 2.612606 0.000000 1.594754 2.612774 2.610705 0.000000 1.863700 2.814416 2.823381 2.820192 0.000000 2.831738 3.630351 4.049462 3.172674 1.394859 0.000000 2.831652 3.630259 3.177740 4.047302 1.394859 2.416000 0.000000 4.136356 4.867860 5.191539 4.539397 2.415985 1.394900 2.789767 0.000000 4.136268 4.867798 4.544429 5.188474 2.415935 2.789681 1.394900 2.415900 0.000000 4.653500 5.380990 5.392525 5.388319 2.789800 2.416072 2.416072 1.394909 1.394822 0.000000 2.975269 3.671552 4.379538 2.804022 2.171134 1.087667 3.411525 2.139381 3.877081 3.391455 0.000000 2.975192 3.671509 2.809940 4.378822 2.171142 3.411509 1.087619 3.877119 2.139336 3.391378 4.327600 0.000000 4.985999 5.657016 6.142089 5.144245 3.400359 2.154335 3.875914 1.086147 3.400088 2.154026 2.457348 4.963241 0.000000 4.985960 5.656995 5.149833 6.139594 3.400373 3.875878 2.154381 3.400104 1.086197 2.153920 4.963253 2.457348 4.296900 0.000000 5.739500 6.430539 6.442469 6.438123 3.875800 3.400219 3.400219 2.154098 2.154041 1.086000 4.284103 4.284017 2.480756 2.480619 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3139888 0.7352608 0.6512619</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.92890 -9.92566 -9.92526 -9.92334 -9.92330 -5.21674 -3.62879 -3.62831 -3.62344 -1.14551 -1.11680 -1.11401 -0.80741 -0.70576 -0.70300 -0.57646 -0.57128 -0.53020 -0.49298 -0.46012 -0.45796 -0.43906 -0.42633 -0.41862 -0.39963 -0.39682 -0.39645 -0.38176 -0.37927 -0.36790 -0.36722 -0.35292 -0.32500 -0.30358 -0.25696 -0.25127</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.06955 -0.05698 -0.01436 0.03817 0.05954 0.06964 0.10300 0.11788 0.12574 0.12927 0.15043 0.15848 0.19913 0.20104 0.24796 0.25834 0.26139 0.26595 0.30764 0.31479 0.32353 0.33216 0.33730 0.35876 0.36590 0.37444 0.37486 0.38455 0.40226 0.40714 0.42121 0.43300 0.47288 0.50044 0.57837 0.58804 0.62094 0.63401 0.64167 0.71233 0.72661 0.75467 0.76217 0.81357 0.82676 0.84413 0.86462 0.88992 0.93517 0.94334 0.94709 0.97128 0.98369 1.02495 1.06250 1.11077 1.14692 1.23639 1.29090 1.45873 1.60658 1.65189 1.89107 4.83857 4.87909 4.94024 5.50838 22.29410 22.52356 22.53355 22.63683 22.65793 22.77742 52.85180 52.86401 52.96387 142.86202</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Si 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   F  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">3   F  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">4   F  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">5   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">6   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">7   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">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  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="118">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="118">1   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="118">0.74953 1.22058 0.89572 1.08446 0.86466 -0.01454 1.97914 1.97311 1.97400 0.00779 0.01159 0.01163 0.49338 0.38198 0.38132 0.14728 0.10823 0.10422 1.13090 0.86152 1.00697 0.95378 1.36215 1.35832 1.23664 0.52623 0.54611 0.44671 1.13089 0.86153 1.00681 0.95225 1.35719 1.27096 1.33041 0.52576 0.47260 0.52211 1.13089 0.86153 1.00678 0.95228 1.35758 1.27045 1.33052 0.52600 0.47234 0.52236 1.17427 0.81411 0.72958 0.60929 0.93543 0.92613 0.79505 0.10299 -0.03223 0.29053 1.17438 0.81404 0.75657 0.51941 0.93038 0.94459 0.74776 0.01688 0.15083 0.21971 1.17438 0.81404 0.75656 0.51940 0.93039 0.94457 0.74781 0.01713 0.15074 0.21984 1.17438 0.81410 0.75691 0.50890 0.92669 0.94418 0.75276 0.01445 0.09773 0.23359 1.17438 0.81410 0.75691 0.50885 0.92670 0.94418 0.75278 0.01447 0.09771 0.23356 1.17440 0.81411 0.75935 0.52165 0.95318 0.92281 0.74155 0.14758 -0.04145 0.23214 0.51929 0.22892 0.51933 0.22902 0.51930 0.23794 0.51928 0.23801 0.51951 0.23748</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4020 -0.0058 -0.0265</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4021</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.4202 -59.1149 -69.3268</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0053 -0.0378 0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8671 4.1724 -6.0395 -0.0053 -0.0378 0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-56.9709 -0.0192 -5.6230 -23.6624 0.0259 -0.1594 -8.8859 0.0106 5.4623 -0.0060</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1392.1305 -385.0944 -180.7943 0.1280 -0.3155 -0.0517 0.0132 -12.6681 -0.0040 -317.7468 -315.6381 -107.0197 -0.0320 12.4391 0.0166</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="Si"
                                 id="a1"
                                 x3="1.784374"
                                 y3="0.000277"
                                 z3="0.014872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.505548"
                                 y3="-0.000913"
                                 z3="1.544831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.405521"
                                 y3="-1.367819"
                                 z3="-0.757189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.404969"
                                 y3="1.369865"
                                 z3="-0.75496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.073326"
                                 y3="-0.000001"
                                 z3="0.004598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.785857"
                                 y3="1.229354"
                                 z3="0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.785468"
                                 y3="-1.229582"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.197787"
                                 y3="1.225247"
                                 z3="-0.003377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.197397"
                                 y3="-1.225929"
                                 z3="-0.003471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.903004"
                                 y3="-0.000453"
                                 z3="-0.00208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.24889"
                                 y3="2.184761"
                                 z3="-0.01155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.248202"
                                 y3="-2.184821"
                                 z3="-0.01172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.743577"
                                 y3="2.174491"
                                 z3="-0.008681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.742883"
                                 y3="-2.175348"
                                 z3="-0.008846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.99852"
                                 y3="-0.000628"
                                 z3="-0.004952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 5 F 3 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">157.14490959999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H5F3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15SiFFFC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 1.691410 0.000000 1.689257 2.679129 0.000000 1.689245 2.679214 2.737684 0.000000 1.857729 3.003816 2.931881 2.931792 0.000000 2.849024 3.838350 4.183750 3.281967 1.420926 0.000000 2.849011 3.837539 3.282524 4.184027 1.420928 2.458935 0.000000 4.166352 5.101155 5.336915 4.665957 2.452474 1.411940 2.832109 0.000000 4.166344 5.100549 4.666377 5.337101 2.452477 2.832114 1.411938 2.451176 0.000000 4.687409 5.625422 5.533563 5.533460 2.829686 2.448416 2.448411 1.414098 1.414099 0.000000 2.984432 3.845312 4.496966 2.873966 2.191864 1.096026 3.456268 2.172310 3.928046 3.437960 0.000000 2.984414 3.843885 2.874972 4.497501 2.191868 3.456270 1.096027 3.928041 2.172303 3.437954 4.369582 0.000000 5.022958 5.890594 6.294556 5.264208 3.443665 2.173944 3.927083 1.094979 3.444009 2.180789 2.494710 5.022997 0.000000 5.022944 5.889661 5.264806 6.294886 3.443668 3.927088 2.173942 3.444010 1.094979 2.180791 5.023002 2.494700 4.349839 0.000000 5.782928 6.686159 6.591419 6.591315 3.925205 3.440070 3.440065 2.178396 2.178396 1.095519 4.340010 4.340002 2.511183 2.511184 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2001876 0.6951976 0.6143544</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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2775 NPrTT= 14085 LenC2= 2586 LenP2D= 9068.</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= 118 RedAO= T EigKep= 1.18D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15.</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">-819.832323566300</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.891388617417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059065051117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.040112838337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148724220920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.042274313376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002161475039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.047518589485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005244276109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.048010055779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000491466294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.048030945150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020889370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.048031564055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000618905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.048138138337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106574282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.048138374521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.048138358172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.048138386827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.048138387142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.048138387360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.048138387375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-820.048138387</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">8.173811404084e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.158073911015e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.113815405329e+02</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=25665874.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62004 IEndB=       62004 NGot=  2818572288 MDV=  2793859554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2793859554 LenY=  2793845189</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=   7021 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.33843524e+00 -2.29580806e-03 -1.04102020e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">14 9 9 9 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.080992579 0.000203891 -0.000771180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030147580 -0.000027177 0.056668504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027118579 -0.049698200 -0.026713947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027038813 0.049682964 -0.026589880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025610456 -0.000161059 -0.002868585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000746291 0.014616474 0.000790706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000814375 -0.014541762 0.000770553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006066725 0.010144923 0.000098029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006084327 -0.010263756 0.000107311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011613200 0.000061712 0.000134123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004303642 0.004347900 -0.000757212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004317563 -0.004389007 -0.000744801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002801615 0.005579082 -0.000004109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002783056 -0.005554773 -0.000008832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006634464 -0.000001214 -0.000110681</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080992579</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021193744</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069038310749</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056106008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017795260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069055160995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000945013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056519226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001358231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056524755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056538081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056538283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056538329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056538328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-820.069056538</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.164668244330e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.123263353200e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.946103736944e+02</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=25663843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62004 IEndB=       62004 NGot=  2818572288 MDV=  2793859554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2793859554 LenY=  2793845189</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=   7021 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="118">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="118">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="118">-65.603384 -24.279784 -24.279774 -24.276042 -9.947178 -9.945857 -9.945808 -9.940847 -9.938373 -9.938350 -5.217685 -3.629936 -3.629460 -3.625603 -1.105967 -1.083827 -1.079673 -0.808585 -0.711744 -0.708678 -0.583733 -0.578379 -0.525732 -0.489984 -0.443828 -0.438532 -0.434243 -0.425915 -0.415542 -0.406619 -0.372687 -0.372220 -0.367821 -0.363504 -0.358153 -0.351078 -0.346343 -0.334793 -0.318708 -0.265812 -0.259381 -0.088950 -0.070367 -0.038641 0.006255 0.029355 0.065777 0.080432 0.105708 0.116014 0.119539 0.133926 0.144245 0.186206 0.187935 0.232920 0.245855 0.252321 0.259829 0.301512 0.307408 0.310054 0.326464 0.328235 0.341833 0.347677 0.361948 0.365132 0.370390 0.388821 0.397221 0.400021 0.411575 0.457282 0.475141 0.565131 0.571688 0.589443 0.612158 0.627419 0.688945 0.731439 0.763322 0.764871 0.827292 0.834111 0.845460 0.862348 0.877560 0.923729 0.927771 0.940663 0.971181 0.976020 1.005505 1.060526 1.098295 1.129981 1.217804 1.272029 1.435752 1.561636 1.632734 1.876655 4.788513 4.903082 4.907874 5.466419 22.286897 22.505021 22.514989 22.608309 22.633718 22.738899 52.832938 52.854869 52.956410 142.799533</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="118">92.156710 37.170230 37.170515 37.170400 15.954873 15.954526 15.956512 15.956016 15.955565 15.956073 13.066973 12.100779 12.104400 12.105844 3.682304 3.909297 3.918639 1.494428 1.636383 1.615866 1.663492 1.467946 2.062968 1.601242 2.182530 1.650979 2.889000 2.200794 1.727746 1.212246 3.016477 3.024769 2.188522 1.698688 3.157186 2.455766 3.282635 1.376448 1.988740 1.205278 1.143627 1.487066 1.387733 3.079906 2.108514 1.993946 1.480245 1.733627 1.274831 1.503176 1.212095 1.598294 1.455762 1.333797 0.900484 1.463961 1.339307 1.385522 1.375326 1.535327 1.831275 1.508755 1.553830 2.495660 1.783390 1.888545 1.531331 1.510464 1.829660 1.851806 2.501679 1.717245 2.471258 1.708255 2.240357 2.016810 2.248484 3.337366 2.390538 1.869335 2.967755 2.657957 3.076283 3.304667 3.209065 3.193945 3.194023 3.422864 2.955838 2.991284 3.201553 3.140880 3.543421 3.449410 3.193292 3.156545 2.837951 2.560044 2.693645 2.675380 2.990034 5.865555 5.946762 6.424536 9.611401 9.689663 9.658730 22.100750 57.407895 57.407866 57.406215 57.392770 57.394376 57.380813 135.457565 135.454710 135.437628 369.845567</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.164668244330D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT291.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-16T18:21:51.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Si F F F C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">1.625913 -0.429345 -0.430519 -0.430736 -0.345169 -0.274540 -0.274848 -0.223703 -0.223647 -0.225320 0.251797 0.251642 0.242759 0.242709 0.243008</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.94586 -9.94581 -9.94085 -9.93837 -9.93835 -5.21768 -3.62994 -3.62946 -3.62560 -1.10597 -1.08383 -1.07967 -0.80859 -0.71174 -0.70868 -0.58373 -0.57838 -0.52573 -0.48998 -0.44383 -0.43853 -0.43424 -0.42591 -0.41554 -0.40662 -0.37269 -0.37222 -0.36782 -0.36350 -0.35815 -0.35108 -0.34634 -0.33479 -0.31871 -0.26581 -0.25938</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.08895 -0.07037 -0.03864 0.00626 0.02936 0.06578 0.08043 0.10571 0.11601 0.11954 0.13393 0.14424 0.18621 0.18794 0.23292 0.24586 0.25232 0.25983 0.30151 0.30741 0.31005 0.32646 0.32824 0.34183 0.34768 0.36195 0.36513 0.37039 0.38882 0.39722 0.40002 0.41158 0.45728 0.47514 0.56513 0.57169 0.58944 0.61216 0.62742 0.68895 0.73144 0.76332 0.76487 0.82729 0.83411 0.84546 0.86235 0.87756 0.92373 0.92777 0.94066 0.97118 0.97602 1.00551 1.06053 1.09829 1.12998 1.21780 1.27203 1.43575 1.56164 1.63273 1.87665 4.78851 4.90308 4.90787 5.46642 22.28690 22.50502 22.51499 22.60831 22.63372 22.73890 52.83294 52.85487 52.95641 142.79953</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="118">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="118">-65.60338 -24.27978 -24.27977 -24.27604 -9.94718 -9.94586 -9.94581 -9.94085 -9.93837 -9.93835 -5.21768 -3.62994 -3.62946 -3.62560 -1.10597 -1.08383 -1.07967 -0.80859 -0.71174 -0.70868 -0.58373 -0.57838 -0.52573 -0.48998 -0.44383 -0.43853 -0.43424 -0.42591 -0.41554 -0.40662 -0.37269 -0.37222 -0.36782 -0.36350 -0.35815 -0.35108 -0.34634 -0.33479 -0.31871 -0.26581 -0.25938 -0.08895 -0.07037 -0.03864 0.00626 0.02936 0.06578 0.08043 0.10571 0.11601 0.11954 0.13393 0.14424 0.18621 0.18794 0.23292 0.24586 0.25232 0.25983 0.30151 0.30741 0.31005 0.32646 0.32824 0.34183 0.34768 0.36195 0.36513 0.37039 0.38882 0.39722 0.40002 0.41158 0.45728 0.47514 0.56513 0.57169 0.58944 0.61216 0.62742 0.68895 0.73144 0.76332 0.76487 0.82729 0.83411 0.84546 0.86235 0.87756 0.92373 0.92777 0.94066 0.97118 0.97602 1.00551 1.06053 1.09829 1.12998 1.21780 1.27203 1.43575 1.56164 1.63273 1.87665 4.78851 4.90308 4.90787 5.46642 22.28690 22.50502 22.51499 22.60831 22.63372 22.73890 52.83294 52.85487 52.95641 142.79953</array>
                        <matrix cols="118"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Si F F F C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">1.597894 -0.434100 -0.441135 -0.441144 -0.361346 -0.255264 -0.255231 -0.213032 -0.213052 -0.214845 0.253446 0.253410 0.241805 0.241805 0.240788</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">-2.01067536e+00 -2.77612882e-04 -1.04531944e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.1106 -0.0007 -0.0266</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1107</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.2893 -59.1536 -69.8512</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0002 -0.2706 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5246 5.6111 -5.0865 -0.0002 -0.2706 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-80.9909 -0.0277 -6.5449 -27.9156 -0.0007 -2.1443 -10.9381 0.0125 5.3253 -0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1504.8236 -400.6847 -186.3330 -0.0592 -10.7339 -0.1232 0.0024 -18.7951 -0.0089 -336.6514 -336.1238 -111.4201 -0.0057 12.0917 0.0008</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">-820.0690565</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.829E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.796E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.3900227,4.1717332,-3.7817105,-0.0001303,-0.201217,0.0002077</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H5F3Si1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.0106754 -0.0002776 -0.0104532</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Si"
                        id="a1"
                        x3="1.78437435"
                        y3="0.00027733"
                        z3="0.0148722">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000027596 -0.000001687 0.000071459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010018 0.000000608 -0.000136639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000019185 0.000060085 0.000047684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017108 -0.000058788 0.000045636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000129745 -0.000000082 -0.000029158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000062124 0.000012635 0.000008556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000062399 -0.000012951 0.000004982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001326 0.000007721 0.000008687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001648 -0.000008424 0.000010303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014465 0.000000606 0.000001734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000016290 0.000012195 -0.000009053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016227 -0.000012230 -0.000008308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002888 0.000015384 -0.000003863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002857 -0.000015177 -0.000004043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013277 0.000000104 -0.000007975</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="2.50554812"
                        y3="-0.00091262"
                        z3="1.5448313"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.40552121"
                        y3="-1.36781866"
                        z3="-0.75718859"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.40496872"
                        y3="1.36986487"
                        z3="-0.75495995"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.07332613"
                        y3="-0.00000063"
                        z3="0.00459754"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.78585719"
                        y3="1.22935355"
                        z3="0.00015367"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.78546838"
                        y3="-1.22958189"
                        z3="0.00007083"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.19778711"
                        y3="1.22524658"
                        z3="-0.00337702"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.19739684"
                        y3="-1.22592932"
                        z3="-0.0034711"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.90300399"
                        y3="-0.00045338"
                        z3="-0.00207969"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.24889045"
                        y3="2.1847607"
                        z3="-0.01154965"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.24820245"
                        y3="-2.18482086"
                        z3="-0.01172023"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.74357731"
                        y3="2.17449073"
                        z3="-0.00868096"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.74288288"
                        y3="-2.17534795"
                        z3="-0.0088463"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.99851965"
                        y3="-0.00062846"
                        z3="-0.00495204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">157.14490959999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H5F3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15SiFFFC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000009712</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H5F3Si)]</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="Si"
                        id="a1"
                        x3="1.78437"
                        y3="0.00028"
                        z3="0.01487"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.50555"
                        y3="-0.00091"
                        z3="1.54483"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.40552"
                        y3="-1.36782"
                        z3="-0.75719"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.40497"
                        y3="1.36987"
                        z3="-0.75496"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.07333"
                        y3="0.0000"
                        z3="0.0046"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.78586"
                        y3="1.22935"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.78547"
                        y3="-1.22958"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.19779"
                        y3="1.22525"
                        z3="-0.00338"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.1974"
                        y3="-1.22593"
                        z3="-0.00347"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9030"
                        y3="-0.00045"
                        z3="-0.00208"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.24889"
                        y3="2.18476"
                        z3="-0.01155"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.2482"
                        y3="-2.18482"
                        z3="-0.01172"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.74358"
                        y3="2.17449"
                        z3="-0.00868"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.74288"
                        y3="-2.17535"
                        z3="-0.00885"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.99852"
                        y3="-0.00063"
                        z3="-0.00495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <formula concise="C 6 H 5 F 3 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">157.14490959999995</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/C6H5F3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15SiFFFC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;/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-19803.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=000009712-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">000009712</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">28 19 19 19 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">27.9769284 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 1 1 1 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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">0.000141 0.000039 0.002447 0.000743</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.443083e-07</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">592.1170731255</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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="Si"
                                 id="a1"
                                 x3="1.784374"
                                 y3="0.000277"
                                 z3="0.014872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.505548"
                                 y3="-0.000913"
                                 z3="1.544831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.405521"
                                 y3="-1.367819"
                                 z3="-0.757189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.404969"
                                 y3="1.369865"
                                 z3="-0.75496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.073326"
                                 y3="-0.000001"
                                 z3="0.004598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.785857"
                                 y3="1.229354"
                                 z3="0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.785468"
                                 y3="-1.229582"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.197787"
                                 y3="1.225247"
                                 z3="-0.003377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.197397"
                                 y3="-1.225929"
                                 z3="-0.003471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.903004"
                                 y3="-0.000453"
                                 z3="-0.00208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.24889"
                                 y3="2.184761"
                                 z3="-0.01155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.248202"
                                 y3="-2.184821"
                                 z3="-0.01172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.743577"
                                 y3="2.174491"
                                 z3="-0.008681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.742883"
                                 y3="-2.175348"
                                 z3="-0.008846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.99852"
                                 y3="-0.000628"
                                 z3="-0.004952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 5 F 3 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">157.14490959999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H5F3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15SiFFFC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 1.691410 0.000000 1.689257 2.679129 0.000000 1.689246 2.679214 2.737685 0.000000 1.857728 3.003816 2.931881 2.931793 0.000000 2.849023 3.838350 4.183751 3.281968 1.420927 0.000000 2.849010 3.837538 3.282524 4.184027 1.420928 2.458936 0.000000 4.166352 5.101154 5.336916 4.665957 2.452474 1.411940 2.832109 0.000000 4.166343 5.100548 4.666377 5.337102 2.452477 2.832115 1.411938 2.451176 0.000000 4.687409 5.625422 5.533563 5.533460 2.829686 2.448416 2.448412 1.414098 1.414099 0.000000 2.984431 3.845312 4.496966 2.873966 2.191864 1.096026 3.456268 2.172311 3.928047 3.437960 0.000000 2.984414 3.843884 2.874972 4.497501 2.191868 3.456270 1.096027 3.928042 2.172304 3.437954 4.369582 0.000000 5.022957 5.890594 6.294556 5.264208 3.443666 2.173943 3.927083 1.094979 3.444009 2.180789 2.494710 5.022998 0.000000 5.022944 5.889661 5.264806 6.294887 3.443668 3.927089 2.173943 3.444010 1.094980 2.180792 5.023003 2.494701 4.349839 0.000000 5.782928 6.686159 6.591420 6.591315 3.925206 3.440071 3.440066 2.178397 2.178396 1.095520 4.340011 4.340003 2.511183 2.511184 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H5F3Si</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="Si"
                                 id="a1"
                                 x3="1.452862"
                                 y3="0.000016"
                                 z3="-0.002181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.186423"
                                 y3="-0.001209"
                                 z3="1.521877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.067529"
                                 y3="-1.368205"
                                 z3="-0.779192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.067388"
                                 y3="1.36948"
                                 z3="-0.777086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.40486"
                                 y3="0.000004"
                                 z3="0.002614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.117228"
                                 y3="1.229461"
                                 z3="0.003893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.117192"
                                 y3="-1.229475"
                                 z3="0.003921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.529141"
                                 y3="1.225557"
                                 z3="0.011816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.529103"
                                 y3="-1.225619"
                                 z3="0.011832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.2345"
                                 y3="-0.000041"
                                 z3="0.01889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.580236"
                                 y3="2.184791"
                                 z3="-0.01221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.580176"
                                 y3="-2.184791"
                                 z3="-0.012183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.074819"
                                 y3="2.174879"
                                 z3="0.010896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.074751"
                                 y3="-2.17496"
                                 z3="0.010926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.330003"
                                 y3="-0.000059"
                                 z3="0.024905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 5 F 3 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">157.14490959999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H5F3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15SiFFFC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2001872 0.6951976 0.6143544</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= 2775 NPrTT= 14085 LenC2= 2586 LenP2D= 9068.</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= 118 RedAO= T EigKep= 1.18D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15.</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">-819.855638789521</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.891544961217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035906171696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.054085647843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162540686626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.060762583929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006676936085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.068088207153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007325623224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069022043248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000933836095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069049732448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027689200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069051221532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001489084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056366181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005144649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056559434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056541638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056602008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056603084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056603294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056603323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.069056603326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-820.069056603</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.164668197484e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.123263295098e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.946103456205e+02</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=25663799.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61960 IEndB=       61960 NGot=   939524096 MDV=   914811406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   914811406 LenY=   914797041</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=   7021 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=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 939523824 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=25650799.</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= 7021 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 6.58D-15 2.08D-09 XBig12= 1.91D+02 9.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 6.58D-15 2.08D-09 XBig12= 3.23D+01 1.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 6.58D-15 2.08D-09 XBig12= 1.97D-01 7.49D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 6.58D-15 2.08D-09 XBig12= 2.87D-04 2.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 4 Test12= 6.58D-15 2.08D-09 XBig12= 1.47D-07 6.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 6.58D-15 2.08D-09 XBig12= 1.14D-11 5.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.58D-15 2.08D-09 XBig12= 2.51D-15 7.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 224 with 48 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 77.74 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">105.816 -0.001 85.506 0.257 0.000 41.895</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">189.415 -0.003 176.651 0.452 -0.001 64.445</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">PT331.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-16T18:23:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-65.60338 -24.27978 -24.27977 -24.27604 -9.94718 -9.94586 -9.94581 -9.94085 -9.93837 -9.93835 -5.21768 -3.62994 -3.62946 -3.62560 -1.10597 -1.08383 -1.07967 -0.80859 -0.71174 -0.70868 -0.58373 -0.57838 -0.52573 -0.48998 -0.44383 -0.43853 -0.43424 -0.42591 -0.41554 -0.40662 -0.37269 -0.37222 -0.36782 -0.36350 -0.35815 -0.35108 -0.34634 -0.33479 -0.31871 -0.26581 -0.25938</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.08895 -0.07037 -0.03864 0.00625 0.02936 0.06578 0.08043 0.10571 0.11601 0.11954 0.13393 0.14424 0.18620 0.18794 0.23292 0.24585 0.25232 0.25983 0.30151 0.30741 0.31005 0.32646 0.32824 0.34183 0.34768 0.36195 0.36513 0.37039 0.38882 0.39722 0.40002 0.41158 0.45728 0.47514 0.56513 0.57169 0.58944 0.61216 0.62742 0.68894 0.73144 0.76332 0.76487 0.82729 0.83411 0.84546 0.86235 0.87756 0.92373 0.92777 0.94066 0.97118 0.97602 1.00550 1.06052 1.09829 1.12998 1.21780 1.27203 1.43575 1.56164 1.63273 1.87666 4.78851 4.90307 4.90788 5.46642 22.28690 22.50502 22.51499 22.60831 22.63372 22.73890 52.83294 52.85487 52.95641 142.79953</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">Si F F F C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">1.597894 -0.434101 -0.441135 -0.441144 -0.361355 -0.255260 -0.255227 -0.213032 -0.213051 -0.214844 0.253446 0.253410 0.241806 0.241805 0.240788</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Si F F F C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">1.597894 -0.434101 -0.441135 -0.441144 -0.361355 -0.001814 -0.001817 0.028774 0.028754 0.025944</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">-2.01070122e+00 1.09066190e-05 5.86387819e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.05816067e+02 -1.09369147e-03 8.55056990e+01 2.56994281e-01 -2.74100048e-04 4.18949778e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.9844 -3.6399 -0.0009 0.0012 0.0020 10.2979 21.6744 90.7042 106.0315</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">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="39">19.9822 90.7026 105.9296 198.3585 225.7147 236.6265 287.7419 334.3330 389.0683 420.2095 472.1188 611.1732 652.7975 699.3016 745.2687 772.6785 832.1856 846.9298 854.6511 926.8426 978.8043 985.6228 1008.0800 1025.5831 1083.4495 1119.7265 1179.5748 1203.4002 1318.3081 1375.3719 1423.1468 1473.4547 1582.2331 1601.4103 3132.4553 3136.2079 3145.0238 3158.7981 3171.9404</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">5.4063 7.8299 8.0632 8.6981 11.4438 10.6004 8.9410 9.7940 2.7558 14.8718 3.8769 6.4743 8.4853 1.9800 1.6081 11.4148 21.2449 10.3866 1.3329 1.3259 1.4018 6.2455 1.3344 2.7340 1.6965 3.1311 1.0567 1.1280 1.3663 5.9119 2.1392 2.0201 5.5833 5.7455 1.0859 1.0889 1.0927 1.0967 1.1019</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0013 0.0380 0.0533 0.2016 0.3435 0.3497 0.4362 0.6450 0.2458 1.5472 0.5091 1.4249 2.1305 0.5705 0.5262 4.0153 8.6685 4.3895 0.5736 0.6711 0.7913 3.5747 0.7990 1.6943 1.1733 2.3130 0.8663 0.9624 1.3990 6.5890 2.5527 2.5840 8.2354 8.6812 6.2778 6.3101 6.3682 6.4474 6.5319</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">0.0010 0.4027 1.9617 0.3147 3.8756 28.5319 20.9127 14.0528 0.0019 77.3943 24.0585 0.0184 21.4157 49.9059 71.5191 167.5993 136.9345 115.8883 7.0664 0.4367 0.0001 0.8140 0.0008 0.0048 0.8888 81.1328 0.2133 1.6715 3.8219 0.0227 23.7396 1.8840 0.0420 7.3662 0.0349 0.0716 5.3083 21.5829 15.7181</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">14 9 9 9 6 6 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.00 0.00 0.00 0.00 0.20 0.00 -0.03 -0.10 0.16 0.03 -0.10 -0.16 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 -0.01 0.00 -0.01 0.01 0.41 0.01 0.01 -0.41 -0.01 -0.01 0.41 0.01 -0.01 -0.41 0.00 -0.01 0.00 0.00 0.00 0.10 0.38 0.00 -0.08 -0.18 -0.01 -0.03 -0.18 0.01 -0.03 0.00 0.00 0.27 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.13 0.00 0.00 -0.13 -0.01 0.00 -0.30 0.00 0.00 0.24 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 -0.24 -0.01 0.00 -0.55 0.00 -0.10 0.00 0.00 0.08 0.00 0.34 0.05 0.01 -0.34 0.05 -0.01 0.00 -0.20 0.00 0.15 -0.11 0.02 -0.15 -0.11 -0.02 0.16 0.08 0.03 -0.16 0.08 -0.03 0.00 0.17 0.00 0.28 -0.18 0.02 -0.28 -0.18 -0.02 0.28 0.15 0.05 -0.28 0.15 -0.05 0.00 0.31 0.00 0.00 0.00 0.01 0.24 0.00 -0.11 -0.15 -0.19 0.22 -0.15 0.19 0.22 0.01 0.00 -0.25 0.01 0.00 -0.24 0.01 0.00 -0.24 0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.20 0.02 0.00 -0.35 0.02 0.00 -0.35 0.01 0.00 0.06 0.01 0.00 0.06 0.02 0.00 0.49 0.00 -0.04 0.00 0.00 0.45 0.00 -0.24 0.00 -0.27 0.24 0.00 0.27 0.00 -0.24 0.00 0.12 -0.18 0.00 -0.12 -0.18 0.00 0.13 -0.02 -0.03 -0.13 -0.02 0.03 0.00 0.05 0.00 0.21 -0.23 0.01 -0.21 -0.23 -0.01 0.23 0.04 -0.06 -0.23 0.04 0.06 0.00 0.17 0.00 0.01 0.00 0.02 0.32 0.00 -0.12 0.30 0.10 0.07 0.30 -0.10 0.07 -0.14 0.00 -0.03 -0.23 -0.02 -0.03 -0.23 0.02 -0.03 -0.25 -0.02 0.00 -0.25 0.02 0.00 -0.28 0.00 0.03 -0.27 0.00 -0.03 -0.27 0.00 -0.03 -0.22 0.00 0.01 -0.22 0.00 0.01 -0.28 0.00 0.08 0.00 0.00 0.26 0.13 0.00 0.23 -0.08 0.23 -0.17 -0.08 -0.23 -0.17 0.00 0.00 -0.06 0.01 0.00 -0.22 0.01 0.00 -0.22 0.01 0.00 -0.06 0.01 0.00 -0.06 0.02 0.00 0.22 0.01 0.00 -0.35 0.01 0.00 -0.35 0.01 0.00 -0.07 0.01 0.00 -0.07 0.02 0.00 0.53 0.00 0.27 0.00 0.00 -0.23 0.00 -0.16 0.14 0.21 0.16 0.14 -0.21 0.00 -0.27 0.00 0.12 -0.23 0.00 -0.12 -0.23 0.00 0.14 -0.02 0.00 -0.14 -0.02 0.00 0.00 0.07 0.00 0.22 -0.28 -0.01 -0.22 -0.28 0.01 0.28 0.05 0.01 -0.28 0.05 -0.01 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               <property>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H5F3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15SiFFFC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
