<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297516</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="Br"
                        id="a1"
                        x3="-5.12611"
                        y3="0.26798"
                        z3="0.2762"/>
                  <atom elementType="Si"
                        id="a2"
                        x3="1.41014"
                        y3="-0.0917"
                        z3="-0.37204"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.77008"
                        y3="-0.17114"
                        z3="-1.93027"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.07688"
                        y3="-1.67554"
                        z3="0.40127"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.23531"
                        y3="1.44568"
                        z3="0.33544"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.44766"
                        y3="0.02592"
                        z3="-0.23685"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.44425"
                        y3="-2.93061"
                        z3="-0.2156"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.90826"
                        y3="-1.67474"
                        z3="1.9287"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.68402"
                        y3="2.73236"
                        z3="-0.2948"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.76671"
                        y3="1.41182"
                        z3="0.25056"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.01548"
                        y3="0.39472"
                        z3="0.99653"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.29983"
                        y3="-0.26969"
                        z3="-1.3127"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.40403"
                        y3="0.46846"
                        z3="1.15663"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.69214"
                        y3="-0.19902"
                        z3="-1.16781"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.22341"
                        y3="0.16943"
                        z3="0.06729"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.18215"
                        y3="-1.69238"
                        z3="0.17001"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.9439"
                        y3="1.43634"
                        z3="1.42897"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.87299"
                        y3="-3.83864"
                        z3="0.22773"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.35984"
                        y3="-2.97571"
                        z3="-0.04743"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.61433"
                        y3="-2.99481"
                        z3="-1.29859"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.34949"
                        y3="-2.5831"
                        z3="2.36143"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.85224"
                        y3="-1.66773"
                        z3="2.23009"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.40612"
                        y3="-0.82273"
                        z3="2.40767"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.0696"
                        y3="3.61687"
                        z3="0.22779"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.97756"
                        y3="2.83356"
                        z3="-1.34866"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.58766"
                        y3="2.78565"
                        z3="-0.25396"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.20043"
                        y3="2.29908"
                        z3="0.73015"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.12242"
                        y3="1.41003"
                        z3="-0.78887"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.19623"
                        y3="0.5343"
                        z3="0.74899"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.38243"
                        y3="0.63281"
                        z3="1.85565"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.89674"
                        y3="-0.56075"
                        z3="-2.2869"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.83164"
                        y3="0.75555"
                        z3="2.1168"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.3420"
                        y3="-0.42949"
                        z3="-2.01193"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <formula concise="C12H18BrFSi"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.11630319999983</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/C12H18BrFSi/c1-9(2)15(14,10(3)4)12-7-5-11(13)6-8-12/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,13,14,11,12,4,5,15,6,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33BrSiFCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s5;s5;s6;s6;s11;s12;s1s13s14;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22974.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=000297516.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000297516</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">79 28 19 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">78.9183361 27.9769284 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 2 2 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">15 3 4 5 6 7 8 16 9 10 17 11 12 18 19 20 21 22 23 24 25 26 27 28 29 13 30 14 31 15 32 15 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.9167 1.6012 1.8844 1.8828 1.8664 1.5349 1.5367 1.1293 1.5351 1.5341 1.1317 1.407 1.4039 1.0977 1.0983 1.0981 1.0987 1.0982 1.0969 1.0973 1.0987 1.0984 1.0979 1.0986 1.0968 1.3997 1.0934 1.4016 1.0937 1.3955 1.0896 1.3941 1.0899</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 9 9 10 2 2 11 4 4 4 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 13 6 6 14 11 11 15 12 12 15 1 1 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">4 5 6 5 6 6 7 8 16 8 16 16 9 10 17 10 17 17 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 30 14 31 31 15 32 32 15 33 33 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">106.1479 107.9178 107.2998 112.1493 112.0504 110.9507 112.1169 111.6309 105.949 110.7728 107.9921 108.116 111.8842 113.4952 104.0926 110.7483 108.1274 108.0774 118.7981 122.3714 118.8143 110.6783 112.271 112.353 106.8487 106.8248 107.5492 110.3032 112.2287 112.6201 106.4605 106.7341 108.1592 110.7263 112.0278 112.5718 106.7793 107.0923 107.3302 110.6304 112.0604 112.5464 106.6607 107.0596 107.5701 120.9596 120.8095 118.2308 120.8722 120.9899 118.1379 118.81 120.2652 120.9248 118.9123 120.1026 120.985 119.1288 119.2398 121.6315</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 2 2 12 12 2 2 11 11 6 6 30 30 6 6 31 31 11 11 32 32 12 12 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">7 8 16 7 8 16 7 8 16 9 10 17 9 10 17 9 10 17 11 12 11 12 11 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 1 14 1 14 1 13 1 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-60.0903 174.9505 57.4848 -177.7144 57.3264 -60.1392 56.7366 -68.2227 174.3117 63.651 -62.5701 -179.8273 -179.7849 53.994 -63.2632 -53.6363 -179.8573 62.8854 -166.4894 14.9908 77.3786 -101.1413 -48.8249 132.6552 178.1135 -62.5885 58.7914 -56.4553 62.8427 -175.7774 61.7641 -178.9379 -57.558 -177.1172 64.3552 -57.9901 57.1787 -61.3488 176.3058 -60.9654 -179.4929 58.1617 171.8931 -69.0248 52.0511 -60.4018 58.6802 179.7561 57.8387 176.9208 -62.0034 -176.5183 64.5924 -56.8016 56.6621 -62.2273 176.3788 -61.6088 179.5018 58.1078 -178.5913 1.4922 -0.0181 -179.9346 178.596 -1.4433 0.0764 -179.963 -0.0328 -179.9843 179.8858 -0.0657 -0.0821 179.8922 179.9561 -0.0696 -179.9822 0.0271 -0.031 179.9783 -179.961 0.0297 0.0649 -179.9444</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">187</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8385 NPrTT= 40539 LenC2= 7951 LenP2D= 25625.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 195 RedAO= T EigKep= 8.54D-04 NBF= 195</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195</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 9 out of a maximum of 187</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="93">0.00132 0.00284 0.00296 0.00305 0.00322 0.00860 0.01093 0.01688 0.02025 0.02039 0.02059 0.02087 0.02118 0.02124 0.02140 0.02163 0.02910 0.03618 0.03813 0.04715 0.04825 0.05147 0.05198 0.05273 0.05349 0.05396 0.05402 0.05534 0.05543 0.05556 0.05571 0.07076 0.09218 0.15360 0.15799 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16095 0.16135 0.16235 0.16450 0.16548 0.16945 0.17012 0.17927 0.18324 0.19988 0.20500 0.20809 0.21487 0.22015 0.22999 0.23846 0.24766 0.24999 0.28267 0.28905 0.29002 0.29065 0.30315 0.30688 0.32838 0.33834 0.33849 0.33862 0.33866 0.33879 0.33894 0.33931 0.33940 0.33970 0.34028 0.34045 0.34384 0.34422 0.34773 0.34845 0.35731 0.41363 0.41809 0.44879 0.45876 0.46345 0.49560</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.07171113D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00232098 0.00000223 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000133 0.00000032 0.00000032</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">3.71566 3.28738 3.62684 3.62382 3.59732 2.93039 2.93383 2.09846 2.93403 2.93315 2.10102 2.68713 2.68558 2.09214 2.09096 2.08839 2.09138 2.09204 2.09197 2.09181 2.08959 2.08912 2.09164 2.09015 2.09051 2.67260 2.07434 2.67261 2.07094 2.66376 2.06698 2.66358 2.06719 1.84628 1.86042 1.81850 1.99916 1.96304 1.95972 1.94081 1.94109 1.85530 1.94365 1.88745 1.89192 1.93737 1.94661 1.86093 1.93948 1.88625 1.88984 2.11970 2.10359 2.05984 1.92742 1.94012 1.94760 1.87920 1.88331 1.88368 1.92359 1.94076 1.96371 1.86997 1.87503 1.88709 1.92530 1.93496 1.95603 1.88056 1.88338 1.88099 1.92461 1.93622 1.96093 1.87675 1.87835 1.88392 2.12032 2.10575 2.05710 2.11936 2.08733 2.07644 2.07195 2.10515 2.10608 2.07327 2.10408 2.10583 2.07875 2.08281 2.12162 -0.99404 3.11222 1.05634 -3.03759 1.06866 -0.98721 0.98028 -1.19666 3.03065 0.97645 -1.19658 3.02686 3.01189 0.83887 -1.22088 -1.00434 3.10582 1.04608 -2.95581 0.19780 1.33604 -1.79353 -0.94937 2.20424 3.09061 -1.10790 0.99591 -1.01708 1.06759 -3.11179 1.05987 -3.13865 -1.03483 -3.12151 1.09060 -1.02924 0.98634 -1.08473 3.07861 -1.08795 3.12417 1.00433 3.11200 -1.08951 1.01306 -0.99412 1.08755 -3.09307 1.07709 -3.12443 -1.02186 -3.13949 1.06641 -1.04415 0.97185 -1.10543 3.06719 -1.09720 3.10871 0.99814 -3.12521 0.02284 0.00465 -3.13048 3.12714 -0.02610 -0.00283 3.12711 -0.00142 -3.14110 3.13389 -0.00580 -0.00216 3.13864 -3.13217 0.00863 3.14071 -0.00382 -0.00279 3.13586 -3.13896 0.00558 0.00343 -3.13522</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">0.00000 0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00004 0.00007 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 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 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">0.00013 0.00041 0.00007 0.00016 0.00009 0.00009 -0.00001 0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00007 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00003 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 -0.00007 -0.00003 0.00029 0.00072 -0.00042 -0.00027 0.00025 -0.00048 -0.00009 -0.00011 0.00010 -0.00001 0.00002 0.00010 0.00010 0.00020 -0.00056 0.00015 0.00000 0.00007 -0.00019 0.00014 0.00006 -0.00004 -0.00005 -0.00007 0.00011 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00007 0.00002 0.00007 -0.00001 0.00003 -0.00019 0.00001 0.00007 0.00010 0.00002 -0.00002 -0.00004 -0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00009 0.00010 -0.00008 0.00008 -0.00001 -0.00008 0.00006 0.00003 -0.00011 -0.00003 0.00013 -0.00036 -0.00020 -0.00032 -0.00129 -0.00113 -0.00125 -0.00057 -0.00041 -0.00053 -0.00176 -0.00217 -0.00203 -0.00107 -0.00149 -0.00135 -0.00143 -0.00185 -0.00170 -0.00168 -0.00220 -0.00190 -0.00242 -0.00129 -0.00181 -0.00005 0.00003 -0.00001 -0.00027 -0.00019 -0.00023 -0.00013 -0.00006 -0.00009 0.00065 0.00077 0.00065 0.00085 0.00097 0.00086 0.00077 0.00089 0.00077 0.00013 0.00016 0.00018 0.00058 0.00061 0.00063 0.00076 0.00078 0.00080 0.00034 0.00036 0.00036 -0.00005 -0.00003 -0.00004 -0.00018 -0.00016 -0.00017 -0.00043 -0.00032 0.00008 0.00019 0.00048 0.00054 -0.00002 0.00004 -0.00007 -0.00001 -0.00019 -0.00012 -0.00005 -0.00005 -0.00010 -0.00010 0.00004 0.00001 -0.00002 -0.00006 0.00001 0.00005 0.00002 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">-0.00005 -0.00009 -0.00009 -0.00011 -0.00001 -0.00003 0.00001 -0.00003 -0.00007 -0.00013 0.00005 0.00005 0.00000 0.00003 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00008 0.00014 0.00003 -0.00011 0.00022 -0.00019 0.00012 0.00009 -0.00004 -0.00004 -0.00009 -0.00005 0.00014 0.00020 -0.00029 -0.00005 -0.00003 0.00000 -0.00008 0.00008 -0.00001 0.00006 0.00001 0.00001 -0.00004 -0.00001 -0.00004 0.00003 -0.00012 0.00012 0.00004 -0.00004 -0.00003 0.00001 0.00005 0.00009 -0.00002 -0.00005 -0.00009 0.00000 0.00003 0.00003 -0.00002 0.00001 -0.00005 0.00001 0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00004 0.00000 0.00003 0.00001 -0.00004 -0.00049 -0.00059 -0.00055 -0.00055 -0.00065 -0.00062 -0.00039 -0.00050 -0.00046 0.00013 -0.00006 0.00000 0.00006 -0.00013 -0.00006 0.00011 -0.00008 -0.00002 -0.00044 -0.00041 -0.00047 -0.00043 -0.00035 -0.00031 0.00037 0.00037 0.00033 0.00054 0.00054 0.00051 0.00040 0.00040 0.00037 -0.00036 -0.00035 -0.00031 -0.00055 -0.00054 -0.00050 -0.00039 -0.00038 -0.00033 -0.00063 -0.00062 -0.00063 -0.00030 -0.00029 -0.00030 -0.00034 -0.00033 -0.00034 0.00030 0.00030 0.00032 0.00000 0.00001 0.00003 0.00006 0.00007 0.00009 -0.00012 -0.00027 -0.00015 -0.00031 0.00002 0.00015 0.00005 0.00019 0.00012 -0.00007 0.00027 0.00008 0.00008 0.00008 -0.00006 -0.00006 -0.00011 0.00002 0.00008 0.00020 0.00001 -0.00011 0.00001 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">0.00008 0.00032 -0.00002 0.00004 0.00008 0.00006 0.00000 -0.00002 -0.00009 -0.00008 0.00008 0.00005 -0.00007 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00022 0.00086 -0.00039 -0.00038 0.00046 -0.00067 0.00002 -0.00002 0.00006 -0.00005 -0.00006 0.00005 0.00024 0.00040 -0.00085 0.00010 -0.00003 0.00007 -0.00027 0.00022 0.00005 0.00003 -0.00004 -0.00006 0.00007 0.00001 0.00000 -0.00002 -0.00011 0.00013 -0.00004 -0.00001 0.00004 0.00000 0.00008 -0.00010 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00006 0.00008 -0.00007 0.00006 0.00001 -0.00004 0.00002 0.00002 -0.00008 -0.00002 0.00010 -0.00085 -0.00079 -0.00088 -0.00184 -0.00178 -0.00187 -0.00097 -0.00091 -0.00099 -0.00163 -0.00223 -0.00203 -0.00101 -0.00161 -0.00141 -0.00132 -0.00193 -0.00172 -0.00212 -0.00260 -0.00236 -0.00285 -0.00164 -0.00212 0.00032 0.00040 0.00032 0.00028 0.00035 0.00028 0.00027 0.00034 0.00027 0.00029 0.00041 0.00034 0.00031 0.00043 0.00036 0.00038 0.00051 0.00044 -0.00049 -0.00045 -0.00045 0.00028 0.00032 0.00033 0.00041 0.00045 0.00046 0.00064 0.00067 0.00068 -0.00005 -0.00002 -0.00001 -0.00012 -0.00009 -0.00008 -0.00055 -0.00059 -0.00007 -0.00011 0.00050 0.00069 0.00003 0.00022 0.00005 -0.00007 0.00008 -0.00003 0.00003 0.00003 -0.00016 -0.00016 -0.00007 0.00002 0.00005 0.00014 0.00003 -0.00006 0.00003 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">3.71574 3.28770 3.62682 3.62387 3.59741 2.93045 2.93382 2.09844 2.93394 2.93307 2.10111 2.68717 2.68551 2.09212 2.09091 2.08839 2.09138 2.09201 2.09194 2.09180 2.08958 2.08911 2.09163 2.09015 2.09049 2.67258 2.07433 2.67262 2.07093 2.66375 2.06696 2.66353 2.06717 1.84650 1.86128 1.81811 1.99878 1.96350 1.95905 1.94083 1.94107 1.85536 1.94360 1.88739 1.89197 1.93761 1.94701 1.86008 1.93957 1.88622 1.88991 2.11944 2.10381 2.05988 1.92745 1.94008 1.94754 1.87927 1.88332 1.88367 1.92357 1.94065 1.96384 1.86994 1.87502 1.88713 1.92530 1.93504 1.95593 1.88055 1.88340 1.88100 1.92463 1.93623 1.96092 1.87671 1.87837 1.88391 2.12030 2.10576 2.05710 2.11934 2.08728 2.07651 2.07188 2.10521 2.10609 2.07323 2.10410 2.10585 2.07867 2.08279 2.12172 -0.99489 3.11142 1.05546 -3.03943 1.06688 -0.98908 0.97931 -1.19756 3.02966 0.97482 -1.19881 3.02483 3.01088 0.83725 -1.22229 -1.00566 3.10390 1.04435 -2.95793 0.19520 1.33368 -1.79638 -0.95101 2.20212 3.09093 -1.10751 0.99623 -1.01680 1.06794 -3.11150 1.06014 -3.13830 -1.03456 -3.12123 1.09101 -1.02890 0.98664 -1.08430 3.07897 -1.08757 3.12468 1.00477 3.11151 -1.08996 1.01261 -0.99384 1.08787 -3.09274 1.07750 -3.12397 -1.02140 -3.13885 1.06708 -1.04347 0.97180 -1.10545 3.06718 -1.09731 3.10862 0.99807 -3.12576 0.02225 0.00458 -3.13059 3.12765 -0.02541 -0.00280 3.12733 -0.00137 -3.14117 3.13397 -0.00583 -0.00212 3.13867 -3.13232 0.00847 3.14065 -0.00380 -0.00274 3.13600 -3.13894 0.00552 0.00346 -3.13528</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">0.000104 0.000014 0.009724 0.002321</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">-1.994174e-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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 2 2 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">15 3 4 5 6 7 8 16 9 10 17 11 12 18 19 20 21 22 23 24 25 26 27 28 29 13 30 14 31 15 32 15 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.9662 1.7396 1.9192 1.9176 1.9036 1.5507 1.5525 1.1105 1.5526 1.5522 1.1118 1.422 1.4211 1.1071 1.1065 1.1051 1.1067 1.1071 1.107 1.1069 1.1058 1.1055 1.1068 1.1061 1.1062 1.4143 1.0977 1.4143 1.0959 1.4096 1.0938 1.4095 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 9 9 10 2 2 11 4 4 4 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 13 6 6 14 11 11 15 12 12 15 1 1 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">4 5 6 5 6 6 7 8 16 8 16 16 9 10 17 10 17 17 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 30 14 31 31 15 32 32 15 33 33 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">105.7841 106.5943 104.1921 114.5434 112.4736 112.2838 111.2002 111.216 106.3006 111.3629 108.1428 108.3989 111.0031 111.5326 106.6233 111.1238 108.074 108.2797 121.4501 120.5266 118.0199 110.4329 111.1607 111.5894 107.6704 107.9055 107.9268 110.2137 111.1973 112.5122 107.1415 107.4314 108.1222 110.3118 110.8649 112.0722 107.748 107.91 107.773 110.272 110.937 112.353 107.5297 107.6215 107.9408 121.4853 120.6505 117.8632 121.4303 119.5953 118.971 118.7139 120.6164 120.6696 118.7898 120.555 120.6552 119.1037 119.3363 121.5598</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 2 2 12 12 2 2 11 11 6 6 30 30 6 6 31 31 11 11 32 32 12 12 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">7 8 16 7 8 16 7 8 16 9 10 17 9 10 17 9 10 17 11 12 11 12 11 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 1 14 1 14 1 13 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-56.9541 178.3168 60.5238 -174.0411 61.2299 -56.5632 56.1656 -68.5634 173.6435 55.9463 -68.5588 173.4265 172.5687 48.0636 -69.9511 -57.5443 177.9506 59.9359 -169.3555 11.3332 76.5494 -102.7619 -54.3949 126.2938 177.0792 -63.4782 57.0614 -58.2745 61.1682 -178.2923 60.7261 -179.8312 -59.2917 -178.8496 62.4869 -58.9711 56.5129 -62.1506 176.3914 -62.3347 179.0018 57.5438 178.3047 -62.4243 58.0439 -56.9589 62.3121 -177.2197 61.7126 -179.0164 -58.5482 -179.8796 61.101 -59.8254 55.6829 -63.3364 175.7371 -62.8647 178.1159 57.1895 -179.0615 1.3086 0.2665 -179.3633 179.1722 -1.4953 -0.1623 179.1702 -0.0813 -179.9719 179.5585 -0.3321 -0.1235 179.8309 -179.46 0.4944 179.9495 -0.2191 -0.1599 179.6715 -179.8494 0.3196 0.1963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Br"
                                 id="a1"
                                 x3="-5.126109"
                                 y3="0.267982"
                                 z3="0.276204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="1.410136"
                                 y3="-0.091702"
                                 z3="-0.372044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.770081"
                                 y3="-0.171135"
                                 z3="-1.930274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.076882"
                                 y3="-1.675538"
                                 z3="0.401268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.235305"
                                 y3="1.445682"
                                 z3="0.335435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.447656"
                                 y3="0.025915"
                                 z3="-0.236846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.444252"
                                 y3="-2.930608"
                                 z3="-0.215595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.908256"
                                 y3="-1.674735"
                                 z3="1.928701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.684017"
                                 y3="2.732358"
                                 z3="-0.294795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.76671"
                                 y3="1.411817"
                                 z3="0.250558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.015484"
                                 y3="0.394722"
                                 z3="0.99653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.299832"
                                 y3="-0.26969"
                                 z3="-1.312702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.404034"
                                 y3="0.468457"
                                 z3="1.156628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.692144"
                                 y3="-0.199018"
                                 z3="-1.167809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.223413"
                                 y3="0.169432"
                                 z3="0.067294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.182152"
                                 y3="-1.692383"
                                 z3="0.170008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.943902"
                                 y3="1.436343"
                                 z3="1.428974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.872992"
                                 y3="-3.838642"
                                 z3="0.227725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.359837"
                                 y3="-2.975705"
                                 z3="-0.047426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.614331"
                                 y3="-2.994807"
                                 z3="-1.298587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.349485"
                                 y3="-2.583097"
                                 z3="2.361427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.852243"
                                 y3="-1.667734"
                                 z3="2.230095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.406121"
                                 y3="-0.822733"
                                 z3="2.407669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.069596"
                                 y3="3.616873"
                                 z3="0.227791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.977563"
                                 y3="2.83356"
                                 z3="-1.348664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.587656"
                                 y3="2.785646"
                                 z3="-0.25396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.200425"
                                 y3="2.299078"
                                 z3="0.730147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.122415"
                                 y3="1.410033"
                                 z3="-0.788869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.196225"
                                 y3="0.534297"
                                 z3="0.748992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.382427"
                                 y3="0.632812"
                                 z3="1.855651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.896743"
                                 y3="-0.560747"
                                 z3="-2.286895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.831644"
                                 y3="0.755553"
                                 z3="2.116798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.341998"
                                 y3="-0.429487"
                                 z3="-2.011929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H18BrFSi"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.11630319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18BrFSi/c1-9(2)15(14,10(3)4)12-7-5-11(13)6-8-12/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,13,14,11,12,4,5,15,6,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33BrSiFCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s5;s5;s6;s6;s11;s12;s1s13s14;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.578153 0.000000 7.253882 1.601234 0.000000 7.461635 1.884436 2.791674 0.000000 7.455260 1.882812 2.822050 3.125931 0.000000 4.712721 1.866415 2.797300 3.110534 3.088936 0.000000 7.324103 2.843418 3.265116 1.534908 4.481218 3.510099 0.000000 7.482459 2.836819 4.143862 1.536713 3.518872 3.623827 2.527948 0.000000 7.264778 2.838361 3.333537 4.479776 1.535136 3.445609 5.668593 4.941324 0.000000 8.966117 2.863851 3.353847 3.522782 1.534129 4.463089 4.946490 3.974521 2.525638 0.000000 4.175185 2.827231 4.079920 3.768692 3.479827 1.407005 4.310147 3.701331 3.797284 4.945739 0.000000 4.177812 2.874099 3.132966 4.039344 4.260992 1.403942 3.976698 4.772072 4.353364 5.562472 2.419680 0.000000 2.867931 4.147109 5.230801 5.024529 4.811735 2.442341 5.314691 4.877009 4.893264 6.307850 1.399693 2.803875 0.000000 2.868353 4.180127 4.526984 5.233137 5.407822 2.440290 5.047580 5.738449 5.339092 6.806126 2.801442 1.401614 2.435475 0.000000 1.916666 4.661650 5.388993 5.622151 5.612336 2.796055 5.610470 5.761928 5.548204 7.102037 2.406073 2.407775 1.395509 1.394088 0.000000 8.537067 2.448681 2.952850 1.129330 3.281972 4.036531 2.168453 2.171664 4.694548 3.159787 4.760178 4.930585 6.070265 6.207032 6.671444 0.000000 7.258030 2.421465 3.728102 3.279888 1.131738 3.237872 4.693029 3.151159 2.172228 2.170690 3.167009 4.577024 4.462681 5.559731 5.491847 3.592657 0.000000 8.115055 3.822763 4.256543 2.179612 5.297825 4.531670 1.097669 2.752645 6.594451 5.581578 5.182251 5.017683 6.140596 6.002903 6.485656 2.514689 5.410499 0.000000 6.381367 3.086418 3.660535 2.200001 4.817948 3.114105 1.098303 2.827579 5.864864 5.562906 3.786968 3.417300 4.577224 4.275493 4.769143 3.107999 4.914793 1.763521 0.000000 7.652404 3.054210 2.897656 2.200893 4.772167 3.808391 1.098144 3.499196 5.814884 5.143046 4.865429 3.989838 5.845471 5.136075 5.939849 2.512199 5.213760 1.763120 1.771870 0.000000 8.268090 3.815926 4.957012 2.177200 4.510958 4.624064 2.753408 1.098661 5.979333 4.735360 4.696101 5.671736 5.775765 6.599800 6.625455 2.507792 4.146066 2.521135 3.148875 3.755750 0.000000 6.580682 3.092935 4.515629 2.201002 3.898199 3.262512 2.815444 1.098203 5.140791 4.679350 3.043651 4.374627 4.039676 5.124993 4.966272 3.110151 3.386563 3.124781 2.672144 3.846232 1.759793 0.000000 7.903625 3.041907 4.432480 2.204840 3.077180 3.982174 3.499978 1.096899 4.523651 3.390803 3.896266 5.280256 5.135160 6.258224 6.176844 2.523022 2.504978 3.759267 3.853577 4.368200 1.761882 1.777666 0.000000 7.936976 3.814213 4.369892 5.295258 2.180164 4.409923 6.592204 5.560597 1.097330 2.782622 4.526691 5.369501 5.548750 6.259624 6.318746 5.424880 2.492659 7.458107 6.816238 6.800839 6.562802 5.780851 4.957340 0.000000 7.725577 3.135748 3.067493 4.837777 2.197459 3.873073 5.898635 5.574105 1.098659 2.789249 4.517322 4.513621 5.573921 5.570943 6.012709 4.923572 3.109441 6.856691 6.169102 5.839889 6.575962 5.859651 5.259485 1.762742 0.000000 6.266324 2.994920 3.598710 4.748608 2.204005 2.947589 5.780207 5.138384 1.098415 3.499761 3.138519 3.744145 4.038481 4.527740 4.633792 5.192678 2.547997 6.765006 5.769551 5.963132 6.226371 5.106185 4.838541 1.766117 1.769891 0.000000 9.555922 3.836192 4.368794 4.518315 2.178481 5.263744 5.986696 4.741493 2.751463 1.097883 5.559068 6.405047 6.866727 7.572993 7.751654 4.157210 2.514869 6.583387 6.571002 6.231281 5.470163 5.403310 3.972318 2.555265 3.090023 3.775886 0.000000 9.379438 3.128164 3.055548 3.888622 2.196933 4.806876 5.132481 4.669420 2.817523 1.098607 5.533219 5.700582 6.875032 7.012193 7.498886 3.380610 3.108929 5.800169 5.825927 5.094400 5.386347 5.411175 4.260137 3.180850 2.634424 3.830530 1.761788 0.000000 9.338113 3.067717 3.682699 3.081541 2.201558 4.774511 4.528725 3.392099 3.497449 1.096796 5.219451 5.924831 6.613163 7.187594 7.459817 2.514293 2.519726 4.979129 5.260444 4.828388 3.965922 4.269054 2.792349 3.781068 3.822203 4.369926 1.764887 1.771264 0.000000 5.013010 2.949717 4.428640 3.673134 3.134380 2.179707 4.508301 3.252282 3.647287 4.516471 1.093406 3.419737 2.145353 3.894617 3.388826 4.577570 2.497904 5.266019 4.146571 5.205370 4.249850 2.637637 3.193640 4.191296 4.547579 3.166420 5.004571 5.281208 4.711523 0.000000 5.014360 3.034526 2.718626 4.160700 4.551054 2.179117 3.922599 5.184616 4.633932 5.663698 3.421681 1.093731 3.897312 2.146315 3.389507 4.894319 5.085795 4.973866 3.525087 3.634129 6.019534 4.968659 5.745997 5.707479 4.545683 4.187435 6.577405 5.596428 6.029432 4.341635 0.000000 2.981624 4.990478 6.197856 5.739937 5.415118 3.428616 6.108283 5.329947 5.487689 6.888527 2.164171 3.893461 1.089587 3.423348 2.167369 6.778505 4.872619 6.841697 5.365790 6.745128 6.168511 4.410916 5.478118 5.981442 6.281402 4.629620 7.331798 7.565063 7.163155 2.466156 4.986883 0.000000 2.984136 5.038462 5.119254 6.061388 6.335036 3.425715 5.691275 6.681645 6.181152 7.683943 3.891377 2.164462 3.424300 1.089938 2.167011 6.994304 6.577376 6.620763 4.903680 5.626271 7.493815 6.092592 7.261430 7.118618 6.275757 5.373055 8.476567 7.784418 8.085566 4.984548 2.464165 4.325641 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7913664 0.1703851 0.1610199</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.92245 -9.92045 -9.90548 -9.89636 -9.89482 -9.89067 -9.88736 -9.88326 -9.88321 -5.09542 -3.50955 -3.50373 -3.50300 -1.07409 -0.81305 -0.75943 -0.72097 -0.70995 -0.69854 -0.67489 -0.62139 -0.61897 -0.56924 -0.55838 -0.53920 -0.52101 -0.48375 -0.44724 -0.42991 -0.41703 -0.41548 -0.40662 -0.39749 -0.39354 -0.39328 -0.37617 -0.36509 -0.35949 -0.35457 -0.34632 -0.34427 -0.33791 -0.33452 -0.32535 -0.31724 -0.30445 -0.30287 -0.29827 -0.29624 -0.28714 -0.25847 -0.25448 -0.24641 -0.24011 -0.22094</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.05862 -0.05445 -0.03706 0.02881 0.04094 0.04693 0.05030 0.05908 0.06804 0.07634 0.08952 0.09745 0.10572 0.10722 0.12448 0.12998 0.13574 0.13779 0.14177 0.14767 0.15054 0.15491 0.16353 0.16912 0.18093 0.18504 0.18813 0.19065 0.19750 0.20043 0.20781 0.21469 0.21958 0.22333 0.22674 0.24171 0.25296 0.26216 0.27061 0.28647 0.29449 0.29569 0.30793 0.31367 0.32949 0.33439 0.33911 0.34285 0.34759 0.35043 0.36023 0.37235 0.37762 0.38363 0.39797 0.40261 0.41008 0.41340 0.41788 0.42295 0.43035 0.43806 0.44518 0.45122 0.46276 0.47582 0.48298 0.48549 0.50658 0.51603 0.53578 0.57225 0.57831 0.59617 0.61127 0.62559 0.64736 0.67751 0.69742 0.73760 0.74597 0.77374 0.83160 0.84947 0.89228 0.90824 0.93091 0.93181 0.94620 0.96782 0.97077 0.98268 0.98752 0.99771 1.02191 1.03981 1.05345 1.06880 1.07333 1.09226 1.12306 1.12507 1.13834 1.14475 1.15524 1.16763 1.17409 1.19956 1.23222 1.26164 1.30323 1.31046 1.33538 1.38384 1.46563 1.89785 5.06315 5.08686 5.17065 5.69729 7.71134 22.32622 22.52780 22.53884 22.54707 22.55479 22.63486 22.64072 22.65163 22.66975 22.68403 22.69631 22.78701 53.00819 143.08014</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="195">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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   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">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  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  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="195">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="195">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5404 -0.0770 1.8223</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3874</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.7182 -107.8178 -106.4538</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8181 5.4199 1.9154</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.3883 1.5122 2.8761 0.8181 5.4199 1.9154</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">112.8295 -4.7761 -5.9169 38.1846 -2.4618 -1.7909 6.5576 0.5622 -3.2754 -6.6893</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5130.6680 -1318.2264 -722.3104 46.2698 20.7339 40.5441 24.3740 22.0386 42.7401 -1069.0202 -951.7298 -337.3080 19.7091 3.4662 17.2749</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="Br"
                                 id="a1"
                                 x3="-5.273834"
                                 y3="0.206064"
                                 z3="0.203723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="1.406878"
                                 y3="-0.061827"
                                 z3="-0.285525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.701299"
                                 y3="-0.132569"
                                 z3="-1.998577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.115007"
                                 y3="-1.694213"
                                 z3="0.433744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.266769"
                                 y3="1.528954"
                                 z3="0.352726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.488812"
                                 y3="0.034885"
                                 z3="-0.141376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.468819"
                                 y3="-2.931477"
                                 z3="-0.241733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.95466"
                                 y3="-1.744273"
                                 z3="1.977143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.761431"
                                 y3="2.780707"
                                 z3="-0.414337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.812506"
                                 y3="1.411415"
                                 z3="0.274822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.124673"
                                 y3="0.330956"
                                 z3="1.095559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.312051"
                                 y3="-0.203522"
                                 z3="-1.2750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.533497"
                                 y3="0.383728"
                                 z3="1.207846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.722628"
                                 y3="-0.153678"
                                 z3="-1.185666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.314043"
                                 y3="0.137115"
                                 z3="0.06028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.199222"
                                 y3="-1.696073"
                                 z3="0.193761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.978831"
                                 y3="1.639442"
                                 z3="1.420909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.923226"
                                 y3="-3.864166"
                                 z3="0.144663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.382527"
                                 y3="-2.976923"
                                 z3="-0.036263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.607247"
                                 y3="-2.914901"
                                 z3="-1.338034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.386401"
                                 y3="-2.681892"
                                 z3="2.376238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.887044"
                                 y3="-1.726319"
                                 z3="2.269463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.464595"
                                 y3="-0.902383"
                                 z3="2.483789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.242128"
                                 y3="3.695081"
                                 z3="-0.016641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.009054"
                                 y3="2.710192"
                                 z3="-1.489708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.66658"
                                 y3="2.907052"
                                 z3="-0.327739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.286984"
                                 y3="2.338499"
                                 z3="0.649654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.145647"
                                 y3="1.265497"
                                 z3="-0.76973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.20128"
                                 y3="0.569016"
                                 z3="0.87732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.530338"
                                 y3="0.532516"
                                 z3="1.996151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.848892"
                                 y3="-0.420532"
                                 z3="-2.244212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.007713"
                                 y3="0.613284"
                                 z3="2.166395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.342555"
                                 y3="-0.336857"
                                 z3="-2.068145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H18BrFSi"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.11630319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18BrFSi/c1-9(2)15(14,10(3)4)12-7-5-11(13)6-8-12/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,13,14,11,12,4,5,15,6,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33BrSiFCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s5;s5;s6;s6;s11;s12;s1s13s14;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.703957 0.000000 7.322382 1.739608 0.000000 7.632754 1.919239 2.919944 0.000000 7.657214 1.917645 2.934118 3.227755 0.000000 4.800503 1.903621 2.876425 3.178115 3.173265 0.000000 7.450233 2.870653 3.312769 1.550694 4.570072 3.555517 0.000000 7.694151 2.872344 4.297457 1.552514 3.667446 3.691082 2.562988 0.000000 7.517030 2.867455 3.316717 4.568278 1.552623 3.560568 5.722278 5.121715 0.000000 9.166214 2.876017 3.465462 3.542835 1.552155 4.535349 4.961895 4.038298 2.560627 0.000000 4.245763 2.910399 4.216000 3.877478 3.672721 1.421966 4.376988 3.816551 4.075618 5.120228 0.000000 4.248542 2.896845 3.099818 4.109342 4.296384 1.421148 4.030214 4.860221 4.369514 5.592052 2.437279 0.000000 2.923914 4.237361 5.336779 5.150307 5.008525 2.474435 5.395406 5.026307 5.179131 6.496031 1.414277 2.828660 0.000000 2.927194 4.227471 4.498044 5.329020 5.485616 2.473061 5.116191 5.866036 5.414088 6.876809 2.827069 1.414282 2.460381 0.000000 1.966243 4.737747 5.428192 5.741761 5.759184 2.834262 5.690627 5.913816 5.742323 7.242759 2.429551 2.430427 1.409602 1.409508 0.000000 8.683945 2.472443 3.081342 1.110458 3.360884 4.087802 2.170293 2.175249 4.741159 3.168464 4.859851 4.973585 6.182071 6.272966 6.767644 0.000000 7.492480 2.476563 3.861338 3.479410 1.111814 3.332357 4.890582 3.429214 2.172067 2.174368 3.383745 4.636199 4.688637 5.666853 5.667699 3.757780 0.000000 8.268490 3.861277 4.309007 2.197508 5.408055 4.593728 1.107111 2.802306 6.670307 5.605182 5.271900 5.087511 6.247987 6.092738 6.591384 2.516188 5.649920 0.000000 6.494876 3.099872 3.698673 2.206295 4.899450 3.137079 1.106487 2.836341 5.932505 5.578443 3.807195 3.478192 4.620063 4.351302 4.834375 3.102782 5.097290 1.787089 0.000000 7.711466 3.047615 2.861212 2.210678 4.800156 3.811390 1.105131 3.532912 5.772083 5.116784 4.890946 3.984702 5.874370 5.137644 5.957279 2.523157 5.337779 1.788669 1.788405 0.000000 8.469906 3.861242 5.109542 2.196007 4.673343 4.688935 2.785322 1.106709 6.165864 4.817144 4.800524 5.757812 5.913423 6.721696 6.767978 2.528976 4.444401 2.567533 3.150034 3.802261 0.000000 6.779219 3.093336 4.628090 2.208798 4.021732 3.287395 2.845518 1.107058 5.317953 4.730993 3.107642 4.440512 4.156854 5.238402 5.099217 3.107349 3.638735 3.187293 2.671127 3.865935 1.781177 0.000000 8.143135 3.081298 4.611598 2.225284 3.239130 4.061106 3.540799 1.107024 4.739064 3.471319 4.041182 5.374007 5.316300 6.397870 6.351898 2.532557 2.797599 3.812708 3.871612 4.403590 1.784470 1.792616 0.000000 8.289239 3.858017 4.344131 5.409574 2.197531 4.568438 6.675324 5.800378 1.106938 2.786784 4.887706 5.423537 5.938941 6.389708 6.598187 5.479492 2.522206 7.567689 6.926336 6.770600 6.812669 6.037723 5.238160 0.000000 7.885354 3.081682 2.904299 4.807253 2.203702 3.900590 5.803252 5.644845 1.105763 2.837750 4.707931 4.423298 5.772694 5.539224 6.112164 4.864745 3.101469 6.775007 6.091089 5.641465 6.645487 5.922238 5.389517 1.787249 0.000000 6.547236 3.060076 3.619619 4.883588 2.218737 3.101452 5.894015 5.348500 1.105514 3.535090 3.445379 3.806304 4.354960 4.646593 4.865024 5.279678 2.527174 6.903022 5.898034 5.983368 6.442481 5.316220 5.064518 1.788889 1.786382 0.000000 9.805885 3.864083 4.450290 4.585506 2.196542 5.361026 6.042291 4.885795 2.775976 1.106849 5.789222 6.443241 7.116999 7.662506 7.935305 4.203432 2.532012 6.656983 6.630911 6.223352 5.638939 5.541310 4.145898 2.542774 3.147061 3.792872 0.000000 9.528726 3.081736 3.072376 3.785727 2.204427 4.836057 5.005875 4.626495 2.847218 1.106058 5.668240 5.674484 7.021345 7.025685 7.590068 3.254986 3.103840 5.664690 5.718144 4.923634 5.345459 5.367136 4.255705 3.177012 2.677787 3.872204 1.784927 0.000000 9.505959 3.091740 3.874650 3.109903 2.222389 4.829079 4.579527 3.407083 3.537347 1.106248 5.335736 5.968761 6.745428 7.260764 7.571933 2.569436 2.525981 5.037798 5.290670 4.875908 4.013594 4.265065 2.786006 3.796014 3.872120 4.405983 1.786127 1.789122 0.000000 5.081350 3.051573 4.623894 3.794376 3.393751 2.195082 4.583013 3.370363 4.014601 4.753497 1.097692 3.442856 2.157825 3.924405 3.413642 4.703705 2.802164 5.364587 4.156945 5.250786 4.357092 2.680673 3.356539 4.662587 4.831356 3.531501 5.318009 5.481988 4.862235 0.000000 5.095598 3.008923 2.578125 4.192661 4.500214 2.181508 3.960625 5.237560 4.517760 5.606263 3.434364 1.095893 3.924466 2.168552 3.420325 4.894685 5.066815 5.024935 3.595353 3.616027 6.076958 5.009173 5.793562 5.608453 4.305643 4.128236 6.508758 5.473774 6.018920 4.357804 0.000000 3.025427 5.094732 6.330725 5.879531 5.652257 3.464854 6.197076 5.497185 5.839747 7.122531 2.184545 3.922453 1.093798 3.450480 2.180893 6.910170 5.145326 6.960539 5.406941 6.784318 6.324452 4.544612 5.687192 6.467144 6.552256 4.998250 7.647841 7.759947 7.323473 2.484531 5.018240 0.000000 3.030839 5.080403 5.048468 6.155229 6.387988 3.463305 5.763433 6.812171 6.205237 7.729220 3.920969 2.183989 3.450498 1.093908 2.180747 7.053973 6.663063 6.713186 4.997472 5.628491 7.620542 6.215703 7.400197 7.187064 6.185371 5.442896 8.529586 7.767019 8.148977 5.018255 2.501271 4.352725 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7680003 0.1632228 0.1544252</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= 193 193 193 193 193 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8385 NPrTT= 40539 LenC2= 7912 LenP2D= 25345.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 195 RedAO= T EigKep= 9.64D-04 NBF= 195</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195</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= 191 191 191 191 192 MxSgAt= 33 MxSgA2= 33.</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">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">-869.532482069141</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.653164349192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120682280051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.928139150514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274974801322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.927601606995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000537543519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.929957095680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002355488685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.930238488071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281392390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.930265639755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027151684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.930267650818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002011063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.930267785148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.930267805517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.930267810456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.930267810587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.930267810626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-869.930267811</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.578157348077e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.267745458699e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.424462178211e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=186505306.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      135031 IEndB=      135031 NGot=   402653184 MDV=   219912549</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   219912549 LenY=   219874083</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=  19110 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.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.06059660e-01 -3.02795469e-02 7.16945909e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">35 14 9 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017822031 0.000942354 0.002051241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009340540 0.002324241 0.065759081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016457114 -0.003816408 -0.081552114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014375568 -0.004168478 -0.000045396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004493460 0.003528336 0.016825343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007125896 -0.000279893 0.000515494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000085089 -0.004187121 -0.003601889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002392539 -0.001991513 0.003758569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003258935 0.005001322 -0.000553074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004330461 -0.000993756 0.000757224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841969 0.001495847 0.006100647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067531 -0.003011768 -0.008693366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001116296 0.003011905 0.010240353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002446058 -0.002561761 -0.009965278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001119079 0.000132144 0.000574212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009667727 -0.000150461 0.002068812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003627955 0.002528986 -0.009156401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002923880 -0.005126401 0.003117164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005413402 0.001539696 0.001379490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000676128 0.000819577 -0.005096686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002217608 -0.004859505 0.002034874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005791029 0.000862572 0.000065218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002373744 0.005349837 0.002833509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002826408 0.005097818 0.003286311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001679476 -0.001826619 -0.004852337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004816891 -0.000156792 0.000223802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001811162 0.005150372 0.002951651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000387267 -0.000918112 -0.005342165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002545257 -0.005223567 0.002662379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001380369 0.000978853 0.001763232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002522553 0.000156178 -0.000802940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001905932 0.000765167 0.002353148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002376823 -0.000413050 -0.001660107</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081552114</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011627348</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">-869.945779118090</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945919021926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139903836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945917306391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001715535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945920001808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002695417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945920017704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945920047129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945920047563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945920047562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945920047617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-869.945920048</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">8.569649466189e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.226653810115e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.404472085965e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=186505306.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      135031 IEndB=      135031 NGot=   402653184 MDV=   219912549</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   219912549 LenY=   219874083</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=  19110 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="195">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195</array>
                     <array dataType="xsd:string" dictRef="x:label" size="195">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="195">-65.482732 -24.226766 -9.970674 -9.928757 -9.928326 -9.926622 -9.923158 -9.913995 -9.904481 -9.903136 -9.897822 -9.893102 -9.888138 -9.887980 -5.101984 -3.515989 -3.510992 -3.510136 -1.031253 -0.804193 -0.751534 -0.717983 -0.708072 -0.694897 -0.673354 -0.620730 -0.617993 -0.566151 -0.555863 -0.537371 -0.522387 -0.480617 -0.441684 -0.425275 -0.417099 -0.413407 -0.404336 -0.393460 -0.390346 -0.385692 -0.367404 -0.362100 -0.356316 -0.350749 -0.342562 -0.340838 -0.324510 -0.321242 -0.318070 -0.317475 -0.305228 -0.304030 -0.299864 -0.297917 -0.283476 -0.259064 -0.257730 -0.244919 -0.244149 -0.222712 -0.062120 -0.057044 -0.050306 0.005833 0.040902 0.043460 0.046891 0.054522 0.061589 0.070578 0.085945 0.096127 0.097450 0.103597 0.116587 0.123864 0.128214 0.133084 0.140176 0.144772 0.145839 0.150786 0.159242 0.163377 0.174437 0.178132 0.182577 0.185159 0.192730 0.194134 0.201423 0.205414 0.213397 0.216843 0.219405 0.229945 0.250768 0.258616 0.266982 0.282894 0.289940 0.291611 0.301278 0.307876 0.325126 0.326246 0.337157 0.337539 0.343971 0.349985 0.355150 0.364193 0.377422 0.380055 0.387612 0.397052 0.398348 0.402525 0.404449 0.413843 0.421496 0.427787 0.429313 0.446588 0.457773 0.461562 0.466557 0.477847 0.491169 0.512115 0.525698 0.560681 0.573941 0.587603 0.592284 0.604492 0.630805 0.652815 0.678172 0.734423 0.744261 0.757382 0.814125 0.842947 0.886039 0.901054 0.916640 0.926185 0.942173 0.951986 0.957031 0.972581 0.983930 0.993139 1.015867 1.031937 1.051270 1.054017 1.066818 1.071724 1.108272 1.117298 1.131755 1.140764 1.148793 1.157525 1.166866 1.188119 1.222271 1.241004 1.282242 1.299227 1.315822 1.364813 1.451592 1.896179 5.028717 5.089870 5.136677 5.664214 7.473347 22.320200 22.520560 22.532452 22.538957 22.548384 22.624210 22.626467 22.638898 22.652886 22.669718 22.680721 22.765306 53.001738 143.032667</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="195">92.155285 37.170131 15.957372 15.955019 15.954904 15.954776 15.955089 15.955010 15.958658 15.958687 15.957455 15.957552 15.957453 15.957447 13.058862 12.090959 12.095476 12.096846 3.830990 1.343087 0.905130 1.320699 1.346072 1.613531 1.480637 1.346791 1.352581 1.457844 1.501028 1.397842 1.319322 1.174526 1.501687 1.351207 1.301179 0.980980 0.959768 1.209921 1.032193 1.608046 1.472153 1.147327 1.177427 0.960464 1.032039 1.088746 1.470060 2.341116 2.561270 1.582182 1.223992 1.233105 1.343654 1.270019 0.928873 1.649314 0.786575 1.151017 1.445486 1.135614 1.411118 1.378973 1.425132 1.694884 0.858469 0.865779 0.499661 0.690853 1.044736 1.285568 1.233022 1.488203 1.110708 1.151412 1.480741 1.117569 1.111477 1.107875 0.988436 1.106731 1.196586 1.062139 1.104146 1.204738 1.167684 1.047159 1.237860 1.092443 1.173118 1.053533 1.103263 1.287450 1.311951 1.291232 1.362434 1.635397 1.338451 1.382178 1.351069 1.388095 1.429631 1.342680 1.424493 1.324380 1.403732 1.399590 1.321238 1.317269 1.355267 1.339241 1.594627 1.926073 1.675260 1.520030 1.677045 2.223185 1.955856 1.976340 2.171772 2.296302 1.566474 2.213849 2.328247 1.879423 1.492171 1.978492 2.305208 1.645902 1.731685 1.896699 2.007936 2.010086 2.133075 1.944447 2.903251 3.092061 2.099307 1.971137 1.952271 2.077596 2.140192 2.577555 2.533184 2.951172 3.038731 2.958729 2.966700 3.114345 3.031426 3.022573 3.073085 3.060484 2.879889 3.120761 2.993585 2.930105 3.093495 2.801129 2.835217 2.866184 2.668265 2.613373 2.650923 2.633977 2.653277 2.711250 2.638008 2.665472 2.752728 2.638540 2.662832 2.773158 2.774554 2.807760 2.909024 6.239296 9.803959 9.717155 9.730716 22.063903 3.429996 57.404400 57.401089 57.410929 57.412345 57.408398 57.391172 57.393347 57.393868 57.379870 57.383027 57.394126 57.381689 135.438893 369.971802</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.569649466189D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2339.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T12:47:57.000+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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Si F C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.019778 1.468394 -0.429943 -0.488970 -0.498009 -0.243845 -0.698054 -0.720165 -0.694817 -0.698203 -0.295872 -0.306117 -0.201687 -0.184945 -0.222858 0.240140 0.223641 0.219735 0.225136 0.237159 0.230002 0.232882 0.221566 0.218056 0.230009 0.236212 0.220292 0.232671 0.219127 0.238059 0.260223 0.254997 0.255407</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="55">-9.92662 -9.92316 -9.91399 -9.90448 -9.90314 -9.89782 -9.89310 -9.88814 -9.88798 -5.10198 -3.51599 -3.51099 -3.51014 -1.03125 -0.80419 -0.75153 -0.71798 -0.70807 -0.69490 -0.67335 -0.62073 -0.61799 -0.56615 -0.55586 -0.53737 -0.52239 -0.48062 -0.44168 -0.42527 -0.41710 -0.41341 -0.40434 -0.39346 -0.39035 -0.38569 -0.36740 -0.36210 -0.35632 -0.35075 -0.34256 -0.34084 -0.32451 -0.32124 -0.31807 -0.31747 -0.30523 -0.30403 -0.29986 -0.29792 -0.28348 -0.25906 -0.25773 -0.24492 -0.24415 -0.22271</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.06212 -0.05704 -0.05031 0.00583 0.04090 0.04346 0.04689 0.05452 0.06159 0.07058 0.08595 0.09613 0.09745 0.10360 0.11659 0.12386 0.12821 0.13308 0.14018 0.14477 0.14584 0.15079 0.15924 0.16338 0.17444 0.17813 0.18258 0.18516 0.19273 0.19413 0.20142 0.20541 0.21340 0.21684 0.21940 0.22994 0.25077 0.25862 0.26698 0.28289 0.28994 0.29161 0.30128 0.30788 0.32513 0.32625 0.33716 0.33754 0.34397 0.34998 0.35515 0.36419 0.37742 0.38006 0.38761 0.39705 0.39835 0.40253 0.40445 0.41384 0.42150 0.42779 0.42931 0.44659 0.45777 0.46156 0.46656 0.47785 0.49117 0.51211 0.52570 0.56068 0.57394 0.58760 0.59228 0.60449 0.63080 0.65281 0.67817 0.73442 0.74426 0.75738 0.81412 0.84295 0.88604 0.90105 0.91664 0.92618 0.94217 0.95199 0.95703 0.97258 0.98393 0.99314 1.01587 1.03194 1.05127 1.05402 1.06682 1.07172 1.10827 1.11730 1.13176 1.14076 1.14879 1.15752 1.16687 1.18812 1.22227 1.24100 1.28224 1.29923 1.31582 1.36481 1.45159 1.89618 5.02872 5.08987 5.13668 5.66421 7.47335 22.32020 22.52056 22.53245 22.53896 22.54838 22.62421 22.62647 22.63890 22.65289 22.66972 22.68072 22.76531 53.00174 143.03267</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="195">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="195">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="195">-65.48273 -24.22677 -9.97067 -9.92876 -9.92833 -9.92662 -9.92316 -9.91399 -9.90448 -9.90314 -9.89782 -9.89310 -9.88814 -9.88798 -5.10198 -3.51599 -3.51099 -3.51014 -1.03125 -0.80419 -0.75153 -0.71798 -0.70807 -0.69490 -0.67335 -0.62073 -0.61799 -0.56615 -0.55586 -0.53737 -0.52239 -0.48062 -0.44168 -0.42527 -0.41710 -0.41341 -0.40434 -0.39346 -0.39035 -0.38569 -0.36740 -0.36210 -0.35632 -0.35075 -0.34256 -0.34084 -0.32451 -0.32124 -0.31807 -0.31747 -0.30523 -0.30403 -0.29986 -0.29792 -0.28348 -0.25906 -0.25773 -0.24492 -0.24415 -0.22271 -0.06212 -0.05704 -0.05031 0.00583 0.04090 0.04346 0.04689 0.05452 0.06159 0.07058 0.08595 0.09613 0.09745 0.10360 0.11659 0.12386 0.12821 0.13308 0.14018 0.14477 0.14584 0.15079 0.15924 0.16338 0.17444 0.17813 0.18258 0.18516 0.19273 0.19413 0.20142 0.20541 0.21340 0.21684 0.21940 0.22994 0.25077 0.25862 0.26698 0.28289 0.28994 0.29161 0.30128 0.30788 0.32513 0.32625 0.33716 0.33754 0.34397 0.34998 0.35515 0.36419 0.37742 0.38006 0.38761 0.39705 0.39835 0.40253 0.40445 0.41384 0.42150 0.42779 0.42931 0.44659 0.45777 0.46156 0.46656 0.47785 0.49117 0.51211 0.52570 0.56068 0.57394 0.58760 0.59228 0.60449 0.63080 0.65281 0.67817 0.73442 0.74426 0.75738 0.81412 0.84295 0.88604 0.90105 0.91664 0.92618 0.94217 0.95199 0.95703 0.97258 0.98393 0.99314 1.01587 1.03194 1.05127 1.05402 1.06682 1.07172 1.10827 1.11730 1.13176 1.14076 1.14879 1.15752 1.16687 1.18812 1.22227 1.24100 1.28224 1.29923 1.31582 1.36481 1.45159 1.89618 5.02872 5.08987 5.13668 5.66421 7.47335 22.32020 22.52056 22.53245 22.53896 22.54838 22.62421 22.62647 22.63890 22.65289 22.66972 22.68072 22.76531 53.00174 143.03267</array>
                        <matrix cols="195"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  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="195">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="195">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="195">1.21428 0.78302 0.93310 1.35536 1.37071 0.17617 0.55695 0.54294 0.00979 0.02154 0.02783 0.74962 1.22043 0.89821 1.08174 0.84050 0.25018 1.97576 1.97798 1.96581 0.00937 0.00837 0.01425 0.46380 0.48646 0.32673 0.07179 0.15742 0.07796 1.13093 0.86151 1.00712 0.95316 1.35621 1.36262 1.20901 0.53478 0.53995 0.49360 1.17427 0.81426 0.69644 0.73427 0.90572 0.88735 0.84969 0.20142 0.15408 0.07538 1.17428 0.81425 0.69641 0.73016 0.85823 0.88762 0.89583 0.08090 0.15509 0.21107 1.17438 0.81404 0.72571 0.65815 0.95325 0.75967 0.89081 0.09592 0.23120 -0.04542 1.17426 0.81433 0.72262 0.70119 0.91193 0.86807 0.91818 0.19881 0.15452 0.21421 1.17426 0.81432 0.72159 0.70153 0.92068 0.91943 0.85614 0.22503 0.24025 0.12770 1.17426 0.81433 0.72238 0.69983 0.92011 0.86627 0.91102 0.21290 0.15186 0.19974 1.17426 0.81434 0.72235 0.70068 0.85090 0.92057 0.92499 0.12156 0.22356 0.22755 1.17442 0.81400 0.75465 0.54454 0.91095 0.76202 0.92549 0.01635 0.23876 0.15918 1.17443 0.81402 0.75635 0.55306 0.90822 0.74828 0.94063 -0.03296 0.23076 0.19746 1.17440 0.81406 0.75505 0.52261 0.91296 0.77656 0.92314 -0.01913 0.22063 0.11182 1.17440 0.81406 0.75514 0.52629 0.92377 0.77242 0.91570 0.01212 0.21698 0.07663 1.17456 0.81399 0.75036 0.67458 0.75453 0.81782 0.94332 -0.01702 0.25761 0.03710 0.50943 0.24386 0.51039 0.25550 0.51009 0.27413 0.50935 0.26887 0.50959 0.25147 0.50962 0.26167 0.51070 0.26075 0.51136 0.27184 0.51022 0.27606 0.50852 0.25762 0.51022 0.26005 0.50981 0.27199 0.50900 0.25802 0.51192 0.27336 0.51679 0.25106 0.51288 0.21971 0.51242 0.23447 0.51204 0.23422</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Si F C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.008312 1.423621 -0.448901 -0.492882 -0.503852 -0.257718 -0.678128 -0.700935 -0.672693 -0.680766 -0.300364 -0.290231 -0.192102 -0.187511 -0.206840 0.246709 0.234106 0.215775 0.221780 0.238938 0.228708 0.228555 0.216802 0.213717 0.233859 0.229737 0.218199 0.232981 0.214718 0.232152 0.267408 0.253111 0.253736</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">7.46870775e-01 -1.39971555e-02 9.10473806e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8984 -0.0356 2.3142</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9934</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.1948 -107.8737 -106.9052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5624 5.7867 1.5509</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.5369 1.7842 2.7527 0.5624 5.7867 1.5509</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">130.8258 -3.1717 -4.7556 44.5520 -1.2876 -0.5617 8.1610 1.0546 -3.3706 -5.8725</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5400.3746 -1332.5708 -750.0099 25.4627 8.8761 20.1422 42.8571 10.9071 60.7247 -1113.1324 -994.0393 -349.5238 25.2609 1.2924 7.8106</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">-869.94592</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.23E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.187E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.3730651,1.3265248,2.0465403,0.4181331,4.302288,1.1530597</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18Br1F1Si1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7468708 -0.0139972 0.9104738</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-5.27383379"
                        y3="0.20606418"
                        z3="0.20372308">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002014 0.000013429 0.000005787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007815 -0.000012779 0.000134684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012082 -0.000034086 -0.000106898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012201 0.000033761 0.000003118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013326 0.000015247 -0.000045350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000018949 0.000010733 -0.000064069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000020580 -0.000015474 0.000017000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008941 0.000016132 0.000002185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000023794 -0.000016706 0.000016756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012470 0.000002631 0.000009742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006845 0.000006694 0.000011120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001729 0.000017364 0.000010748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001496 0.000017122 0.000008640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012616 0.000007522 0.000015266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000021365 0.000007146 -0.000009631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007750 -0.000016580 -0.000010928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000020706 -0.000024168 0.000011797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010336 -0.000000694 0.000004211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002861 0.000002979 0.000002234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005784 -0.000003371 0.000006091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004458 0.000000810 0.000005693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000194 0.000001517 -0.000002169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002623 -0.000007966 0.000003478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006565 -0.000005819 -0.000010948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001779 -0.000000292 -0.000004750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008537 -0.000001605 -0.000006065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005039 -0.000009855 -0.000009582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003412 -0.000008781 -0.000003099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001127 -0.000004924 -0.000007473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001591 0.000000270 0.000000876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001612 -0.000005449 0.000007062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003364 0.000009530 -0.000000705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001034 0.000005660 0.000005178</array>
                     </property>
                  </atom>
                  <atom elementType="Si"
                        id="a2"
                        x3="1.40687775"
                        y3="-0.06182679"
                        z3="-0.28552488"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.70129854"
                        y3="-0.13256929"
                        z3="-1.99857734"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.11500699"
                        y3="-1.69421284"
                        z3="0.43374419"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.26676907"
                        y3="1.52895443"
                        z3="0.35272617"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.48881234"
                        y3="0.03488488"
                        z3="-0.14137639"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.46881918"
                        y3="-2.93147746"
                        z3="-0.24173253"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9546601"
                        y3="-1.744273"
                        z3="1.9771434"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.76143106"
                        y3="2.78070729"
                        z3="-0.41433722"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.81250558"
                        y3="1.41141453"
                        z3="0.27482151"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.12467302"
                        y3="0.33095599"
                        z3="1.09555919"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3120507"
                        y3="-0.20352157"
                        z3="-1.27499984"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.53349706"
                        y3="0.38372834"
                        z3="1.20784581"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.72262788"
                        y3="-0.15367753"
                        z3="-1.1856659"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.31404283"
                        y3="0.13711506"
                        z3="0.06027988"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.19922168"
                        y3="-1.69607301"
                        z3="0.19376132"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.97883118"
                        y3="1.63944243"
                        z3="1.42090865"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.92322556"
                        y3="-3.86416559"
                        z3="0.14466302"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.38252715"
                        y3="-2.9769226"
                        z3="-0.03626277"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.60724687"
                        y3="-2.91490131"
                        z3="-1.33803415"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.38640134"
                        y3="-2.68189177"
                        z3="2.37623756"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.88704437"
                        y3="-1.72631913"
                        z3="2.26946306"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.46459546"
                        y3="-0.90238344"
                        z3="2.48378861"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.2421282"
                        y3="3.69508081"
                        z3="-0.01664056"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.00905359"
                        y3="2.7101922"
                        z3="-1.48970806"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.66657957"
                        y3="2.90705186"
                        z3="-0.32773899"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.28698405"
                        y3="2.33849916"
                        z3="0.64965423"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.14564654"
                        y3="1.26549705"
                        z3="-0.76973045"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.20128001"
                        y3="0.56901558"
                        z3="0.8773198"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.53033813"
                        y3="0.5325163"
                        z3="1.99615141"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.84889178"
                        y3="-0.42053217"
                        z3="-2.24421159"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.0077132"
                        y3="0.61328377"
                        z3="2.16639497"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.34255512"
                        y3="-0.33685736"
                        z3="-2.0681452"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.11630319999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18BrFSi/c1-9(2)15(14,10(3)4)12-7-5-11(13)6-8-12/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,13,14,11,12,4,5,15,6,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33BrSiFCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s5;s5;s6;s6;s11;s12;s1s13s14;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297516</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18BrFSi)]</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="Br"
                        id="a1"
                        x3="-5.27383"
                        y3="0.20606"
                        z3="0.20372"/>
                  <atom elementType="Si"
                        id="a2"
                        x3="1.40688"
                        y3="-0.06183"
                        z3="-0.28553"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.7013"
                        y3="-0.13257"
                        z3="-1.99858"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.11501"
                        y3="-1.69421"
                        z3="0.43374"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.26677"
                        y3="1.52895"
                        z3="0.35273"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.48881"
                        y3="0.03489"
                        z3="-0.14138"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.46882"
                        y3="-2.93148"
                        z3="-0.24173"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.95466"
                        y3="-1.74427"
                        z3="1.97714"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.76143"
                        y3="2.78071"
                        z3="-0.41434"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.81251"
                        y3="1.41142"
                        z3="0.27482"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.12467"
                        y3="0.33096"
                        z3="1.09556"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.31205"
                        y3="-0.20352"
                        z3="-1.2750"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5335"
                        y3="0.38373"
                        z3="1.20785"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.72263"
                        y3="-0.15368"
                        z3="-1.18567"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.31404"
                        y3="0.13712"
                        z3="0.06028"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.19922"
                        y3="-1.69607"
                        z3="0.19376"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.97883"
                        y3="1.63944"
                        z3="1.42091"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.92323"
                        y3="-3.86417"
                        z3="0.14466"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.38253"
                        y3="-2.97692"
                        z3="-0.03626"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.60725"
                        y3="-2.9149"
                        z3="-1.33803"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3864"
                        y3="-2.68189"
                        z3="2.37624"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.88704"
                        y3="-1.72632"
                        z3="2.26946"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.4646"
                        y3="-0.90238"
                        z3="2.48379"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.24213"
                        y3="3.69508"
                        z3="-0.01664"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.00905"
                        y3="2.71019"
                        z3="-1.48971"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.66658"
                        y3="2.90705"
                        z3="-0.32774"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.28698"
                        y3="2.3385"
                        z3="0.64965"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.14565"
                        y3="1.2655"
                        z3="-0.76973"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.20128"
                        y3="0.56902"
                        z3="0.87732"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.53034"
                        y3="0.53252"
                        z3="1.99615"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.84889"
                        y3="-0.42053"
                        z3="-2.24421"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.00771"
                        y3="0.61328"
                        z3="2.1664"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.34255"
                        y3="-0.33686"
                        z3="-2.06814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <formula concise="C12H18BrFSi"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.11630319999983</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/C12H18BrFSi/c1-9(2)15(14,10(3)4)12-7-5-11(13)6-8-12/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,13,14,11,12,4,5,15,6,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33BrSiFCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s5;s5;s6;s6;s11;s12;s1s13s14;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23597.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=000297516-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297516</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">79 28 19 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">78.9183361 27.9769284 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000459 0.000118 0.110973 0.024470</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.780247e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1095.2708623704</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">195</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">439</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">195</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="Br"
                                 id="a1"
                                 x3="-5.273834"
                                 y3="0.206064"
                                 z3="0.203723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="1.406878"
                                 y3="-0.061827"
                                 z3="-0.285525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.701299"
                                 y3="-0.132569"
                                 z3="-1.998577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.115007"
                                 y3="-1.694213"
                                 z3="0.433744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.266769"
                                 y3="1.528954"
                                 z3="0.352726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.488812"
                                 y3="0.034885"
                                 z3="-0.141376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.468819"
                                 y3="-2.931477"
                                 z3="-0.241733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.95466"
                                 y3="-1.744273"
                                 z3="1.977143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.761431"
                                 y3="2.780707"
                                 z3="-0.414337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.812506"
                                 y3="1.411415"
                                 z3="0.274822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.124673"
                                 y3="0.330956"
                                 z3="1.095559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.312051"
                                 y3="-0.203522"
                                 z3="-1.2750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.533497"
                                 y3="0.383728"
                                 z3="1.207846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.722628"
                                 y3="-0.153678"
                                 z3="-1.185666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.314043"
                                 y3="0.137115"
                                 z3="0.06028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.199222"
                                 y3="-1.696073"
                                 z3="0.193761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.978831"
                                 y3="1.639442"
                                 z3="1.420909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.923226"
                                 y3="-3.864166"
                                 z3="0.144663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.382527"
                                 y3="-2.976923"
                                 z3="-0.036263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.607247"
                                 y3="-2.914901"
                                 z3="-1.338034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.386401"
                                 y3="-2.681892"
                                 z3="2.376238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.887044"
                                 y3="-1.726319"
                                 z3="2.269463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.464595"
                                 y3="-0.902383"
                                 z3="2.483789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.242128"
                                 y3="3.695081"
                                 z3="-0.016641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.009054"
                                 y3="2.710192"
                                 z3="-1.489708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.66658"
                                 y3="2.907052"
                                 z3="-0.327739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.286984"
                                 y3="2.338499"
                                 z3="0.649654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.145647"
                                 y3="1.265497"
                                 z3="-0.76973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.20128"
                                 y3="0.569016"
                                 z3="0.87732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.530338"
                                 y3="0.532516"
                                 z3="1.996151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.848892"
                                 y3="-0.420532"
                                 z3="-2.244212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.007713"
                                 y3="0.613284"
                                 z3="2.166395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.342555"
                                 y3="-0.336857"
                                 z3="-2.068145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H18BrFSi"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.11630319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18BrFSi/c1-9(2)15(14,10(3)4)12-7-5-11(13)6-8-12/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,13,14,11,12,4,5,15,6,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33BrSiFCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s5;s5;s6;s6;s11;s12;s1s13s14;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.703957 0.000000 7.322382 1.739608 0.000000 7.632754 1.919239 2.919944 0.000000 7.657214 1.917645 2.934117 3.227755 0.000000 4.800503 1.903621 2.876425 3.178115 3.173264 0.000000 7.450232 2.870652 3.312768 1.550693 4.570071 3.555516 0.000000 7.694151 2.872343 4.297456 1.552513 3.667446 3.691081 2.562988 0.000000 7.517030 2.867455 3.316717 4.568278 1.552623 3.560567 5.722278 5.121714 0.000000 9.166215 2.876018 3.465462 3.542836 1.552156 4.535349 4.961896 4.038299 2.560627 0.000000 4.245763 2.910399 4.215999 3.877478 3.672721 1.421965 4.376988 3.816550 4.075618 5.120228 0.000000 4.248542 2.896845 3.099819 4.109342 4.296384 1.421149 4.030213 4.860221 4.369514 5.592053 2.437279 0.000000 2.923914 4.237361 5.336779 5.150307 5.008525 2.474435 5.395405 5.026307 5.179130 6.496032 1.414277 2.828660 0.000000 2.927195 4.227471 4.498044 5.329020 5.485616 2.473061 5.116190 5.866036 5.414088 6.876810 2.827069 1.414282 2.460381 0.000000 1.966243 4.737748 5.428193 5.741761 5.759184 2.834263 5.690627 5.913816 5.742323 7.242760 2.429551 2.430428 1.409602 1.409508 0.000000 8.683945 2.472443 3.081341 1.110458 3.360883 4.087802 2.170293 2.175249 4.741159 3.168465 4.859851 4.973585 6.182071 6.272966 6.767645 0.000000 7.492480 2.476563 3.861338 3.479410 1.111814 3.332356 4.890582 3.429214 2.172067 2.174368 3.383744 4.636200 4.688637 5.666854 5.667699 3.757779 0.000000 8.268490 3.861277 4.309007 2.197509 5.408055 4.593729 1.107112 2.802306 6.670307 5.605183 5.271901 5.087512 6.247987 6.092738 6.591385 2.516188 5.649920 0.000000 6.494876 3.099873 3.698673 2.206295 4.899450 3.137080 1.106487 2.836341 5.932505 5.578444 3.807195 3.478192 4.620063 4.351302 4.834375 3.102782 5.097290 1.787089 0.000000 7.711466 3.047615 2.861212 2.210678 4.800155 3.811390 1.105130 3.532912 5.772083 5.116784 4.890946 3.984702 5.874370 5.137644 5.957279 2.523157 5.337779 1.788669 1.788405 0.000000 8.469906 3.861242 5.109542 2.196007 4.673343 4.688935 2.785323 1.106710 6.165864 4.817145 4.800524 5.757812 5.913422 6.721696 6.767978 2.528977 4.444400 2.567534 3.150034 3.802261 0.000000 6.779219 3.093336 4.628090 2.208798 4.021731 3.287395 2.845518 1.107058 5.317952 4.730993 3.107642 4.440512 4.156853 5.238401 5.099216 3.107349 3.638735 3.187293 2.671127 3.865935 1.781177 0.000000 8.143134 3.081298 4.611598 2.225284 3.239130 4.061105 3.540800 1.107024 4.739064 3.471320 4.041182 5.374007 5.316299 6.397870 6.351898 2.532558 2.797598 3.812709 3.871613 4.403590 1.784470 1.792616 0.000000 8.289239 3.858017 4.344131 5.409574 2.197532 4.568438 6.675324 5.800378 1.106938 2.786785 4.887706 5.423538 5.938941 6.389708 6.598187 5.479493 2.522207 7.567690 6.926337 6.770599 6.812670 6.037723 5.238160 0.000000 7.885355 3.081682 2.904299 4.807253 2.203702 3.900590 5.803251 5.644845 1.105763 2.837750 4.707931 4.423298 5.772695 5.539224 6.112164 4.864744 3.101469 6.775007 6.091089 5.641465 6.645487 5.922238 5.389517 1.787248 0.000000 6.547237 3.060076 3.619619 4.883589 2.218736 3.101452 5.894014 5.348500 1.105514 3.535090 3.445379 3.806305 4.354960 4.646594 4.865025 5.279678 2.527174 6.903022 5.898034 5.983368 6.442482 5.316219 5.064518 1.788889 1.786382 0.000000 9.805885 3.864083 4.450289 4.585506 2.196542 5.361025 6.042290 4.885795 2.775976 1.106848 5.789222 6.443241 7.116999 7.662507 7.935305 4.203431 2.532012 6.656983 6.630911 6.223352 5.638939 5.541310 4.145898 2.542774 3.147061 3.792872 0.000000 9.528727 3.081736 3.072375 3.785727 2.204427 4.836057 5.005875 4.626494 2.847218 1.106058 5.668240 5.674485 7.021345 7.025686 7.590068 3.254986 3.103840 5.664690 5.718144 4.923634 5.345460 5.367136 4.255705 3.177012 2.677787 3.872204 1.784926 0.000000 9.505959 3.091740 3.874650 3.109904 2.222389 4.829079 4.579528 3.407084 3.537346 1.106248 5.335736 5.968762 6.745428 7.260764 7.571933 2.569436 2.525981 5.037799 5.290670 4.875908 4.013595 4.265066 2.786007 3.796014 3.872120 4.405983 1.786126 1.789121 0.000000 5.081351 3.051573 4.623894 3.794376 3.393750 2.195081 4.583012 3.370363 4.014601 4.753497 1.097691 3.442856 2.157825 3.924405 3.413642 4.703705 2.802163 5.364587 4.156945 5.250785 4.357092 2.680673 3.356538 4.662587 4.831356 3.531501 5.318009 5.481988 4.862234 0.000000 5.095598 3.008924 2.578126 4.192661 4.500214 2.181509 3.960625 5.237560 4.517760 5.606264 3.434365 1.095893 3.924466 2.168552 3.420325 4.894685 5.066816 5.024936 3.595353 3.616027 6.076959 5.009173 5.793563 5.608453 4.305643 4.128237 6.508758 5.473775 6.018921 4.357804 0.000000 3.025428 5.094733 6.330725 5.879531 5.652257 3.464854 6.197076 5.497184 5.839746 7.122531 2.184545 3.922453 1.093797 3.450481 2.180893 6.910171 5.145325 6.960540 5.406941 6.784318 6.324451 4.544612 5.687191 6.467144 6.552256 4.998250 7.647841 7.759947 7.323473 2.484531 5.018241 0.000000 3.030839 5.080402 5.048469 6.155229 6.387987 3.463305 5.763432 6.812170 6.205236 7.729220 3.920969 2.183988 3.450498 1.093907 2.180747 7.053973 6.663063 6.713187 4.997472 5.628491 7.620542 6.215702 7.400197 7.187063 6.185371 5.442896 8.529585 7.767019 8.148976 5.018254 2.501271 4.352725 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18BrFSi</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="Br"
                                 id="a1"
                                 x3="-4.510856"
                                 y3="-0.074418"
                                 z3="-0.127182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="2.179913"
                                 y3="-0.006954"
                                 z3="0.287665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.498921"
                                 y3="-0.219525"
                                 z3="1.98451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.910841"
                                 y3="1.707572"
                                 z3="-0.170181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.998952"
                                 y3="-1.488398"
                                 z3="-0.613369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.280881"
                                 y3="-0.045657"
                                 z3="0.161355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.298851"
                                 y3="2.830425"
                                 z3="0.706928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.730596"
                                 y3="2.009521"
                                 z3="-1.682344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.479045"
                                 y3="-2.838672"
                                 z3="-0.050258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.547652"
                                 y3="-1.412262"
                                 z3="-0.543237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.377527"
                                 y3="-0.126434"
                                 z3="-1.096404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.521942"
                                 y3="0.020647"
                                 z3="1.332143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.788521"
                                 y3="-0.135515"
                                 z3="-1.192279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.934318"
                                 y3="0.010772"
                                 z3="1.259418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.54831"
                                 y3="-0.064123"
                                 z3="-0.00712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.998033"
                                 y3="1.651476"
                                 z3="0.048875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.69438"
                                 y3="-1.419501"
                                 z3="-1.68043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.766604"
                                 y3="3.805193"
                                 z3="0.468745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.211001"
                                 y3="2.927648"
                                 z3="0.529603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.451787"
                                 y3="2.634243"
                                 z3="1.783699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.175616"
                                 y3="2.991607"
                                 z3="-1.931883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.658965"
                                 y3="2.057913"
                                 z3="-1.955917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.216602"
                                 y3="1.251853"
                                 z3="-2.326734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.935845"
                                 y3="-3.684972"
                                 z3="-0.598365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.742608"
                                 y3="-2.947462"
                                 z3="1.01811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.380803"
                                 y3="-2.930033"
                                 z3="-0.137894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.998291"
                                 y3="-2.274692"
                                 z3="-1.070733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.897803"
                                 y3="-1.443174"
                                 z3="0.505477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.945045"
                                 y3="-0.490457"
                                 z3="-1.008145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.200362"
                                 y3="-0.190055"
                                 z3="-2.027491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.041406"
                                 y3="0.069779"
                                 z3="2.315836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.280218"
                                 y3="-0.198556"
                                 z3="-2.167294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.538406"
                                 y3="0.059638"
                                 z3="2.170089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H18BrFSi"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.11630319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18BrFSi/c1-9(2)15(14,10(3)4)12-7-5-11(13)6-8-12/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,13,14,11,12,4,5,15,6,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33BrSiFCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s5;s5;s6;s6;s11;s12;s1s13s14;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7680003 0.1632228 0.1544252</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= 8385 NPrTT= 40539 LenC2= 7912 LenP2D= 25345.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 195 RedAO= T EigKep= 9.64D-04 NBF= 195</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195</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= 191 192 192 192 192 MxSgAt= 33 MxSgA2= 33.</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">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">-869.564514885222</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.672477124179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107962238957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.940665365667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268188241487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.940146510083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000518855584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945635324762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005488814680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945900945651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000265620889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945931368392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030422741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945935385994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004017602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945935485375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945935519247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945935526878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945935527074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945935527094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.945935527099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-869.945935527</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.569649107330e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.226654129045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.404472420415e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=186505630.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      135355 IEndB=      135355 NGot=   402653184 MDV=   219912225</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   219912225 LenY=   219873759</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=  19110 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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652655 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=186380153.</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= 19110 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 0 Test12= 8.10D-15 1.00D-09 XBig12= 3.46D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 100 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 8.10D-15 1.00D-09 XBig12= 5.29D+01 1.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 8.10D-15 1.00D-09 XBig12= 6.20D-01 2.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 8.10D-15 1.00D-09 XBig12= 4.73D-04 3.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 8.10D-15 1.00D-09 XBig12= 5.34D-08 3.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.10D-15 1.00D-09 XBig12= 4.58D-12 2.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.10D-15 1.00D-09 XBig12= 8.89D-16 4.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 459 with 102 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 168.11 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">236.745 0.316 126.097 -3.223 2.540 141.474</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">372.047 1.280 181.829 1.403 6.645 282.218</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">PT2063.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T12:56:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-65.48273 -24.22674 -9.97067 -9.92875 -9.92832 -9.92661 -9.92314 -9.91398 -9.90450 -9.90315 -9.89784 -9.89311 -9.88814 -9.88797 -5.10197 -3.51598 -3.51098 -3.51013 -1.03123 -0.80419 -0.75153 -0.71799 -0.70808 -0.69489 -0.67335 -0.62073 -0.61800 -0.56614 -0.55586 -0.53737 -0.52239 -0.48061 -0.44169 -0.42527 -0.41710 -0.41341 -0.40434 -0.39345 -0.39035 -0.38569 -0.36740 -0.36210 -0.35632 -0.35074 -0.34256 -0.34084 -0.32450 -0.32123 -0.31805 -0.31747 -0.30523 -0.30404 -0.29986 -0.29792 -0.28347 -0.25906 -0.25772 -0.24491 -0.24415 -0.22271</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.06211 -0.05703 -0.05030 0.00583 0.04090 0.04346 0.04692 0.05453 0.06158 0.07058 0.08596 0.09612 0.09745 0.10360 0.11659 0.12387 0.12821 0.13308 0.14017 0.14477 0.14585 0.15078 0.15924 0.16338 0.17443 0.17813 0.18258 0.18516 0.19273 0.19413 0.20142 0.20542 0.21340 0.21685 0.21942 0.22995 0.25077 0.25862 0.26699 0.28290 0.28994 0.29163 0.30127 0.30789 0.32514 0.32624 0.33716 0.33755 0.34399 0.34999 0.35516 0.36420 0.37744 0.38006 0.38761 0.39705 0.39837 0.40254 0.40446 0.41387 0.42150 0.42780 0.42931 0.44660 0.45777 0.46154 0.46655 0.47785 0.49118 0.51213 0.52570 0.56070 0.57394 0.58762 0.59231 0.60450 0.63081 0.65282 0.67815 0.73440 0.74428 0.75738 0.81415 0.84296 0.88603 0.90105 0.91663 0.92619 0.94218 0.95200 0.95703 0.97258 0.98395 0.99316 1.01584 1.03192 1.05127 1.05402 1.06681 1.07173 1.10827 1.11730 1.13175 1.14076 1.14879 1.15753 1.16687 1.18812 1.22230 1.24101 1.28223 1.29922 1.31580 1.36482 1.45161 1.89619 5.02872 5.08979 5.13672 5.66421 7.47336 22.32021 22.52057 22.53244 22.53896 22.54839 22.62421 22.62647 22.63889 22.65288 22.66971 22.68073 22.76532 53.00176 143.03267</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Si F C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.008321 1.423310 -0.448851 -0.492929 -0.503973 -0.257573 -0.677949 -0.701018 -0.672649 -0.680729 -0.300698 -0.289623 -0.192012 -0.187603 -0.206888 0.246754 0.234103 0.215737 0.221758 0.238944 0.228746 0.228583 0.216818 0.213726 0.233843 0.229739 0.218192 0.232978 0.214716 0.232138 0.267259 0.253074 0.253755</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br Si F C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.008321 1.423310 -0.448851 -0.246174 -0.269869 -0.257573 -0.001510 -0.026872 0.004659 -0.014843 -0.068560 -0.022365 0.061062 0.066152 -0.206888</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">7.34796567e-01 1.47770790e-01 -9.08986687e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.36744825e+02 3.16248846e-01 1.26096732e+02 -3.22292726e+00 2.53990277e+00 1.41473588e+02</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">-6.6725 -0.0019 -0.0015 -0.0014 2.1190 7.6642 28.2212 31.4432 41.9726</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">27.0266 30.7430 41.8968 42.8376 71.8389 90.1925 105.6544 133.7310 160.4321 188.6267 206.7003 208.0022 210.5228 228.5426 241.6955 256.4462 260.6057 283.0334 311.7982 349.1072 373.4067 395.3306 399.4649 418.3161 481.1755 508.0874 607.5559 620.2496 665.1019 713.4641 720.0340 744.0249 820.8108 844.5141 883.0883 885.8621 915.3664 918.9949 956.8584 969.1111 970.6916 981.4462 992.9554 1021.7472 1029.2660 1055.6953 1084.2700 1097.8024 1105.0404 1106.5272 1166.2434 1167.6879 1196.5670 1245.2812 1255.4384 1278.7116 1287.4976 1296.3492 1338.9256 1375.0562 1379.7465 1382.2608 1398.2337 1400.9761 1460.8035 1468.1103 1468.8207 1473.9194 1475.7271 1485.1997 1486.1924 1487.1477 1489.3263 1561.2540 1574.6350 2955.1351 2961.9934 2967.7058 2968.2021 2971.9683 2975.3586 3053.8103 3056.1659 3058.0148 3059.2859 3063.0774 3068.9655 3075.8330 3076.8580 3114.3310 3138.8026 3165.1815 3169.4936</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">3.0322 3.8376 2.6278 3.5423 4.7653 3.2753 5.7020 5.8664 4.6525 4.6306 1.1046 1.6414 1.7226 1.2884 1.3790 2.0970 3.0195 4.0490 4.0281 4.7587 2.8557 2.7293 2.5302 3.9819 4.0434 3.2270 4.7144 7.1224 4.5876 6.5433 4.2335 10.9356 1.4024 1.2608 2.5681 2.5160 1.1499 1.1551 1.3234 1.3362 1.3576 1.3603 5.4871 1.2322 1.2829 3.6545 2.9687 2.8551 2.6123 1.4932 1.8827 1.8878 1.1292 1.4551 1.4620 1.3106 1.3114 1.2585 4.0751 3.3543 1.2060 1.1805 1.1901 1.1888 2.0953 1.0439 1.0469 1.0487 1.0484 1.0446 1.0430 1.0475 1.0472 7.1040 5.9026 1.0792 1.0355 1.0360 1.0364 1.0366 1.0804 1.0998 1.0996 1.0997 1.0992 1.0992 1.1002 1.0994 1.0996 1.0897 1.0895 1.0949 1.0962</array>
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                        <array dataType="xsd:double" id="a1.64" size="3">-0.000012299 0.000014503 0.000018686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000010944 0.000006638 -0.000016035</array>
                     </property>
                  </atom>
                  <atom elementType="Si"
                        id="a2"
                        x3="1.406878"
                        y3="-0.061827"
                        z3="-0.285525"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.701299"
                        y3="-0.132569"
                        z3="-1.998577"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.115007"
                        y3="-1.694213"
                        z3="0.433744"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.266769"
                        y3="1.528954"
                        z3="0.352726"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.488812"
                        y3="0.034885"
                        z3="-0.141376"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.468819"
                        y3="-2.931477"
                        z3="-0.241733"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.95466"
                        y3="-1.744273"
                        z3="1.977143"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.761431"
                        y3="2.780707"
                        z3="-0.414337"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.812506"
                        y3="1.411415"
                        z3="0.274822"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.124673"
                        y3="0.330956"
                        z3="1.095559"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.312051"
                        y3="-0.203522"
                        z3="-1.2750"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.533497"
                        y3="0.383728"
                        z3="1.207846"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.722628"
                        y3="-0.153678"
                        z3="-1.185666"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.314043"
                        y3="0.137115"
                        z3="0.06028"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.199222"
                        y3="-1.696073"
                        z3="0.193761"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.978831"
                        y3="1.639442"
                        z3="1.420909"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.923226"
                        y3="-3.864166"
                        z3="0.144663"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.382527"
                        y3="-2.976923"
                        z3="-0.036263"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.607247"
                        y3="-2.914901"
                        z3="-1.338034"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.386401"
                        y3="-2.681892"
                        z3="2.376238"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.887044"
                        y3="-1.726319"
                        z3="2.269463"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.464595"
                        y3="-0.902383"
                        z3="2.483789"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.242128"
                        y3="3.695081"
                        z3="-0.016641"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.009054"
                        y3="2.710192"
                        z3="-1.489708"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.66658"
                        y3="2.907052"
                        z3="-0.327739"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.286984"
                        y3="2.338499"
                        z3="0.649654"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.145647"
                        y3="1.265497"
                        z3="-0.76973"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.20128"
                        y3="0.569016"
                        z3="0.87732"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.530338"
                        y3="0.532516"
                        z3="1.996151"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.848892"
                        y3="-0.420532"
                        z3="-2.244212"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.007713"
                        y3="0.613284"
                        z3="2.166395"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.342555"
                        y3="-0.336857"
                        z3="-2.068145"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.11630319999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18BrFSi/c1-9(2)15(14,10(3)4)12-7-5-11(13)6-8-12/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,13,14,11,12,4,5,15,6,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33BrSiFCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s5;s5;s6;s6;s11;s12;s1s13s14;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
