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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-FUENTE</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ALCAMI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization Silafluofen CONF20 gas</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">58</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">58</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">109</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">109</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">820</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H29FO2Si)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H29FO2Si)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</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">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="0.69776"/>
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                        x3="1.92936"
                        y3="2.78424"
                        z3="-2.04668"/>
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                        id="a4"
                        x3="2.04802"
                        y3="-1.54516"
                        z3="-0.31239"/>
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                        x3="-3.3597"
                        y3="-0.51801"
                        z3="0.95278"/>
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                        x3="-3.78977"
                        y3="-1.35205"
                        z3="-0.25571"/>
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                        x3="-1.65209"
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                        z3="-0.13115"/>
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                        x3="-3.34657"
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                        z3="2.39823"/>
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                        x3="-4.70997"
                        y3="1.93603"
                        z3="-0.36048"/>
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                        id="a10"
                        x3="-2.7564"
                        y3="-1.43523"
                        z3="-1.38405"/>
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                        id="a11"
                        x3="-1.57888"
                        y3="2.20855"
                        z3="-1.48543"/>
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                        z3="0.57732"/>
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                        z3="-0.98666"/>
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                        x3="-0.37935"
                        y3="2.51062"
                        z3="-2.09926"/>
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                        x3="0.76657"
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                        z3="-0.01406"/>
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                        x3="0.80977"
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                        z3="-1.36768"/>
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                        x3="-0.29278"
                        y3="-1.49991"
                        z3="-0.83376"/>
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                        x3="-1.53706"
                        y3="-3.53928"
                        z3="-0.74876"/>
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                        y3="-2.18286"
                        z3="-0.44208"/>
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                        x3="-0.40135"
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                        z3="-0.36603"/>
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                        x3="0.78544"
                        y3="-3.54697"
                        z3="-0.20736"/>
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                        z3="-1.3788"/>
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                        z3="3.10324"/>
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                        y3="-0.68454"
                        z3="1.7638"/>
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                        z3="-0.66863"/>
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                        z3="0.07105"/>
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                        z3="2.32443"/>
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                        x3="-4.28819"
                        y3="1.9432"
                        z3="2.89972"/>
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                        id="a36"
                        x3="-2.54313"
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                        z3="3.05478"/>
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                        id="a37"
                        x3="-4.70795"
                        y3="3.02081"
                        z3="-0.47815"/>
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                        id="a38"
                        x3="-4.69773"
                        y3="1.4999"
                        z3="-1.36104"/>
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                        id="a39"
                        x3="-5.66209"
                        y3="1.65978"
                        z3="0.09607"/>
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                        id="a40"
                        x3="-3.21297"
                        y3="-1.94494"
                        z3="-2.23724"/>
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                        id="a41"
                        x3="-2.49677"
                        y3="-0.43363"
                        z3="-1.73379"/>
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                        id="a42"
                        x3="-2.4805"
                        y3="2.24011"
                        z3="-2.08709"/>
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                        id="a43"
                        x3="-0.44457"
                        y3="1.60282"
                        z3="1.63081"/>
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                        id="a44"
                        x3="-0.34406"
                        y3="2.7696"
                        z3="-3.1498"/>
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                        id="a45"
                        x3="1.66224"
                        y3="2.12235"
                        z3="0.59204"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.22655"
                        y3="-0.43396"
                        z3="-1.01874"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.46611"
                        y3="-4.08238"
                        z3="-0.87273"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.43136"
                        y3="-5.30132"
                        z3="-0.19028"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.31986"
                        y3="1.72291"
                        z3="-0.94428"/>
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                        id="a50"
                        x3="3.20385"
                        y3="3.43885"
                        z3="-0.55301"/>
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                        id="a51"
                        x3="4.1388"
                        y3="4.01279"
                        z3="-2.81408"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.23411"
                        y3="2.98333"
                        z3="-1.89387"/>
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                        id="a53"
                        x3="4.2635"
                        y3="2.29156"
                        z3="-3.19272"/>
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                        id="a54"
                        x3="4.28065"
                        y3="-0.43036"
                        z3="0.10275"/>
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                        id="a55"
                        x3="0.45796"
                        y3="-1.22996"
                        z3="1.86376"/>
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                        id="a56"
                        x3="4.92117"
                        y3="0.87577"
                        z3="2.09793"/>
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                        id="a57"
                        x3="1.10771"
                        y3="0.05314"
                        z3="3.84613"/>
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                        id="a58"
                        x3="3.3259"
                        y3="1.14134"
                        z3="3.97847"/>
               </atomArray>
               <bondArray/>
               <formula concise="C25H29FO2Si"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.3502031999997</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=1/25C.F.2O.Si.29H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;2;3;4;1;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/rA:58nSi0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2583,1.3618,.6978;1.89,-4.1936,.1692;1.9294,2.7842,-2.0467;2.048,-1.5452,-.3124;-3.3597,-.518,.9528;-3.7898,-1.352,-.2557;-1.6521,1.8649,-.1311;-3.3466,2.1737,2.3982;-4.71,1.936,-.3605;-2.7564,-1.4352,-1.3841;-1.5789,2.2085,-1.4854;-.4532,1.8589,.5773;-1.5031,-2.1672,-.9867;-.3794,2.5106,-2.0993;.7666,2.1596,-.0141;.8098,2.4848,-1.3677;-.2928,-1.4999,-.8338;-1.5371,-3.5393,-.7488;.8488,-2.1829,-.4421;-.4013,-4.2342,-.366;.7854,-3.547,-.2074;3.1729,2.7176,-1.3788;4.2607,3.0199,-2.3826;2.3278,-.892,.8462;3.5873,-.306,.9246;1.4377,-.7731,1.9058;3.9394,.423,2.0469;1.8074,-.0395,3.0253;3.0494,.5696,3.1032;-2.4011,-.8822,1.3388;-4.0772,-.6845,1.7638;-4.7203,-.952,-.6686;-4.029,-2.3691,.0711;-3.2681,3.259,2.3244;-4.2882,1.9432,2.8997;-2.5431,1.835,3.0548;-4.708,3.0208,-.4782;-4.6977,1.4999,-1.361;-5.6621,1.6598,.0961;-3.213,-1.9449,-2.2372;-2.4968,-.4336,-1.7338;-2.4805,2.2401,-2.0871;-.4446,1.6028,1.6308;-.3441,2.7696,-3.1498;1.6622,2.1223,.592;-.2266,-.434,-1.0187;-2.4661,-4.0824,-.8727;-.4314,-5.3013,-.1903;3.3199,1.7229,-.9443;3.2039,3.4388,-.553;4.1388,4.0128,-2.8141;5.2341,2.9833,-1.8939;4.2635,2.2916,-3.1927;4.2806,-.4304,.1027;.458,-1.23,1.8638;4.9212,.8758,2.0979;1.1077,.0531,3.8461;3.3259,1.1413,3.9785;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476388/Gau-4032766.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476388/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3</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=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3</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//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</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">Optimization Silafluofen CONF20 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">28 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">27.9769284 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="58">0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">-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 -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 /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">5 7 8 9 21 16 22 19 24 6 30 31 10 32 33 11 12 34 35 36 37 38 39 13 40 41 14 42 15 43 17 18 16 44 16 45 19 46 20 47 21 21 48 23 49 50 51 52 53 25 26 27 54 28 55 29 56 29 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.8997 1.8762 1.8864 1.886 1.3341 1.3432 1.4131 1.3644 1.3592 1.53 1.0957 1.0956 1.5323 1.0938 1.0947 1.3991 1.3926 1.0906 1.0914 1.0915 1.0911 1.0915 1.0915 1.5047 1.0937 1.0922 1.3809 1.0844 1.3885 1.0842 1.3905 1.393 1.3964 1.0826 1.3928 1.0821 1.3868 1.0839 1.3853 1.0833 1.3856 1.3805 1.0819 1.5107 1.0954 1.0968 1.0895 1.0898 1.0894 1.3913 1.3889 1.3839 1.0825 1.3886 1.0818 1.389 1.0823 1.3855 1.0825 1.0814</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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">5 5 5 7 7 8 16 19 1 1 1 6 6 30 5 5 5 10 10 32 1 1 11 1 1 1 34 34 35 1 1 1 37 37 38 6 6 6 13 13 40 7 7 14 7 7 15 10 10 17 11 11 16 12 12 16 3 3 14 13 13 19 13 13 20 4 4 17 18 18 21 2 2 19 3 3 3 23 23 49 22 22 22 51 51 52 4 4 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">7 8 9 8 9 9 22 24 6 30 31 30 31 31 10 32 33 32 33 33 11 12 12 34 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 14 42 42 15 43 43 17 18 18 16 44 44 16 45 45 14 15 15 19 46 46 20 47 47 17 21 21 21 48 48 19 20 20 23 49 50 49 50 50 51 52 53 52 53 53 25 26 26 27 54 54 28 55 55 29 56 56 29 57 57 28 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">111.738 107.5998 109.604 108.8385 109.2323 109.7994 118.9524 119.1142 116.6389 109.2384 106.5435 110.0565 108.5274 105.1692 114.9388 109.7503 109.3976 108.3969 108.4671 105.4572 122.5682 120.737 116.6446 111.341 111.3261 111.976 107.6569 107.2502 107.0459 111.2095 112.5841 111.0801 107.359 107.3589 106.9829 113.1795 108.5547 110.2626 109.0874 109.4291 106.0703 121.9682 120.0464 117.985 122.5932 120.1452 117.2585 121.3715 120.2618 118.3633 120.1843 120.7984 119.0173 119.454 118.7572 121.7846 116.1573 124.6933 119.1494 120.7504 120.4193 118.8302 121.42 119.6804 118.8971 121.347 118.9629 119.6712 119.1319 121.1228 119.7453 119.149 120.1925 120.6577 108.0701 110.3847 110.4654 110.4062 110.3902 107.1386 111.4038 109.7832 111.2374 107.9445 108.3641 107.9854 115.8965 124.0235 120.0735 119.8618 119.2556 120.8824 119.3188 120.9712 119.7032 120.6145 119.3001 120.0844 121.0791 118.9785 119.9424 119.029 120.4924 120.475</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="147">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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 22 22 16 16 16 24 24 19 19 1 1 1 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 1 1 12 12 1 1 11 11 6 6 40 40 41 41 7 7 42 42 7 7 43 43 10 10 18 18 10 10 17 17 11 11 44 44 12 12 45 45 13 13 46 46 13 13 47 47 4 4 17 17 18 18 48 48 3 3 3 49 49 49 50 50 50 4 4 26 26 4 4 25 25 24 24 54 54 24 24 55 55 25 25 56 56 26 26 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 22 22 22 19 19 24 24 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">6 30 31 6 30 31 6 30 31 11 12 11 12 11 12 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 14 15 23 49 50 17 21 25 26 10 32 33 10 32 33 10 32 33 13 40 41 13 40 41 13 40 41 14 42 14 42 15 43 15 43 17 18 17 18 17 18 16 44 16 44 16 45 16 45 19 46 19 46 20 47 20 47 3 15 3 15 3 14 3 14 4 21 4 21 21 48 21 48 2 20 2 20 2 19 2 19 51 52 53 51 52 53 51 52 53 27 54 27 54 28 55 28 55 29 56 29 56 29 57 29 57 28 58 28 58 27 58 27 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-81.1179 44.4328 157.5603 159.4644 -74.9849 38.1426 40.1101 165.6608 -81.2117 103.022 -74.312 -138.2944 44.3716 -18.4212 164.2448 178.5779 -61.2818 58.5125 57.3282 177.4685 -62.7371 -62.1925 57.9478 177.7421 176.8889 -62.5788 57.379 -60.3836 60.1487 -179.8935 58.8961 179.4284 -60.6138 -177.1966 2.8322 176.7363 55.9053 -62.4038 83.8784 -97.707 177.784 -3.1447 70.5274 -51.936 -167.1905 -54.6115 -177.0749 67.6706 -169.2026 68.334 -46.9205 65.663 -173.075 -57.279 -171.1482 -49.8862 65.9099 -57.1195 64.1425 179.9385 -176.6132 3.1571 0.8231 -179.4065 176.7228 -2.6299 -0.7636 179.8837 -110.5165 68.8054 128.5224 -52.1557 12.8857 -167.7924 -0.2581 179.7099 179.967 -0.065 0.1349 -179.1349 179.5052 0.2354 178.7504 -1.2038 -0.5841 179.4618 -179.2078 1.3682 0.1342 -179.2898 179.6221 -0.4051 -0.3465 179.6264 -179.5652 0.4644 -0.3183 179.7113 178.7646 0.361 -1.2806 -179.6842 0.5351 -179.4978 179.9635 -0.0694 1.5649 -178.1143 -179.9934 0.3275 179.5574 -0.7668 -0.4101 179.2657 60.0563 179.5721 -60.9666 -179.1262 -59.6104 59.851 -60.8505 58.6653 178.1266 177.5414 -2.589 -1.5692 178.3004 -177.5539 1.4925 1.4807 -179.4729 0.4143 -179.9412 -179.4532 0.1913 -0.2461 179.7379 -179.3047 0.6792 0.8075 -179.8801 -178.8342 0.4782 -0.8934 179.7941 179.1229 -0.1897</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <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>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">849</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">820</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1290</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">849</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3023.4646375523</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </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">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 820 RedAO= T EigKep= 1.27D-06 NBF= 820</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 815 1.00D-06 EigRej= 8.91D-07 NBFU= 815</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 23 out of a maximum of 321</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="311">3.59547 3.56182 3.56798 3.56732 2.55414 2.57091 2.70818 2.61075 2.60603 2.91266 2.07309 2.07466 2.91753 2.07070 2.07172 2.65976 2.64727 2.06671 2.06812 2.06788 2.06697 2.06714 2.06824 2.86096 2.07112 2.06394 2.62207 2.05140 2.63583 2.05117 2.64053 2.64611 2.64774 2.04785 2.64217 2.04282 2.62925 2.04566 2.63123 2.04938 2.62971 2.61741 2.04669 2.86440 2.06829 2.07337 2.06404 2.06612 2.06390 2.63609 2.63384 2.62846 2.04686 2.63510 2.04455 2.63863 2.04897 2.63287 2.04921 2.04734 1.94752 1.87302 1.90679 1.90089 1.91274 1.92259 2.07309 2.07169 2.06100 1.89259 1.84641 1.91468 1.89430 1.84184 2.00925 1.91771 1.90373 1.89044 1.89002 1.84551 2.13767 2.10851 2.03590 1.93831 1.93567 1.94490 1.88693 1.87904 1.87636 1.94012 1.95409 1.92881 1.88073 1.88293 1.87421 1.97985 1.89037 1.92128 1.90389 1.90443 1.86011 2.12786 2.09414 2.06116 2.13864 2.09699 2.04740 2.11278 2.10383 2.06637 2.09623 2.11975 2.06720 2.08366 2.08079 2.11841 2.02209 2.17716 2.08394 2.10942 2.11272 2.06098 2.11707 2.08907 2.07705 2.10386 2.09409 2.08448 2.07741 2.12726 2.07851 2.08018 2.09146 2.11154 1.87482 1.91116 1.91290 1.94016 1.93818 1.88662 1.93196 1.91914 1.92892 1.89444 1.89339 1.89514 2.02291 2.15456 2.10506 2.08693 2.07336 2.12289 2.08013 2.09618 2.10676 2.10309 2.08412 2.09596 2.10880 2.07949 2.09489 2.08219 2.10046 2.10050 -1.33218 0.85825 2.82705 2.86987 -1.22288 0.74591 0.78561 2.97604 -1.33835 1.74571 -1.34341 -2.47295 0.72111 -0.36862 2.82544 3.11841 -1.06612 1.02356 1.00760 3.10624 -1.08726 -1.09066 1.00798 3.09767 3.10799 -1.07070 1.01774 -1.03644 1.06805 -3.12669 1.05466 -3.12403 -1.03559 -3.08810 0.05220 3.09295 0.98404 -1.08272 1.74810 -1.43552 2.96269 -0.21778 1.23470 -0.90482 -2.92038 -0.94489 -3.08442 1.18321 -2.94915 1.19450 -0.82106 1.06482 -3.10208 -1.07465 -3.06430 -0.94802 1.07941 -1.07066 1.04562 3.07306 -3.07488 0.05896 0.01629 -3.13305 3.07744 -0.04441 -0.01463 -3.13648 -2.01318 1.10593 2.16133 -1.00275 0.13558 -3.02850 -0.00487 3.13295 -3.13885 -0.00104 0.00149 -3.11317 3.12387 0.00920 3.10783 -0.02118 -0.01175 -3.14076 -3.11065 0.03131 0.00905 -3.13218 3.13140 -0.00898 -0.00653 3.13628 -3.12966 0.01060 -0.01559 3.12467 3.10396 0.00416 -0.04985 3.13353 0.00128 -3.13791 -3.14068 0.00333 0.04979 -3.09348 -3.13336 0.00656 3.13069 -0.00922 -0.01324 3.13004 1.04584 3.13891 -1.05227 3.13636 -1.05376 1.03825 -1.04564 1.04742 3.13943 3.08457 -0.06028 -0.01933 3.11900 -3.08555 0.03977 0.01541 3.14072 0.00779 -3.14003 -3.13045 0.00492 0.00005 3.13718 -3.12516 0.01197 0.00740 3.14061 -3.12793 0.00528 -0.01136 3.13861 3.13473 0.00152</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">0.000050 0.000010 0.001320 0.000284</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.537909e-09</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="60">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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">5 7 8 9 21 16 22 19 24 6 30 31 10 32 33 11 12 34 35 36 37 38 39 13 40 41 14 42 15 43 17 18 16 44 16 45 19 46 20 47 21 21 48 23 49 50 51 52 53 25 26 27 54 28 55 29 56 29 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.9026 1.8848 1.8881 1.8877 1.3516 1.3605 1.4331 1.3815 1.3791 1.5413 1.097 1.0979 1.5439 1.0958 1.0963 1.4075 1.4009 1.0937 1.0944 1.0943 1.0938 1.0939 1.0945 1.514 1.096 1.0922 1.3875 1.0856 1.3948 1.0854 1.3973 1.4003 1.4011 1.0837 1.3982 1.081 1.3914 1.0825 1.3924 1.0845 1.3916 1.3851 1.0831 1.5158 1.0945 1.0972 1.0922 1.0933 1.0922 1.395 1.3938 1.3909 1.0832 1.3944 1.0819 1.3963 1.0843 1.3933 1.0844 1.0834</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">5 5 5 7 7 8 16 19 1 1 1 6 6 30 5 5 5 10 10 32 1 1 11 1 1 1 34 34 35 1 1 1 37 37 38 6 6 6 13 13 40 7 7 14 7 7 15 10 10 17 11 11 16 12 12 16 3 3 14 13 13 19 13 13 20 4 4 17 18 18 21 2 2 19 3 3 3 23 23 49 22 22 22 51 51 52 4 4 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">7 8 9 8 9 9 22 24 6 30 31 30 31 31 10 32 33 32 33 33 11 12 12 34 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 14 42 42 15 43 43 17 18 18 16 44 44 16 45 45 14 15 15 19 46 46 20 47 47 17 21 21 21 48 48 19 20 20 23 49 50 49 50 50 51 52 53 52 53 53 25 26 26 27 54 54 28 55 55 29 56 56 29 57 57 28 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">111.5834 107.316 109.253 108.9116 109.5885 110.1604 118.7788 118.7019 118.0865 108.4327 105.7958 109.7032 108.5366 105.5291 115.1214 109.877 109.0759 108.3139 108.291 105.7391 122.4789 120.81 116.6475 111.058 110.9069 111.4329 108.1128 107.6609 107.5069 111.1619 111.9566 110.5166 107.7575 107.8843 107.3836 113.4384 108.3108 110.081 109.0845 109.1158 106.5754 121.9176 119.9861 118.0948 122.5354 120.1491 117.3064 121.0539 120.5396 118.3944 120.1058 121.4524 118.4414 119.3852 119.2198 121.3765 115.8575 124.7425 119.4 120.8614 121.0499 118.0849 121.2989 119.6947 119.0063 120.5428 119.9831 119.4307 119.0271 121.8834 119.0894 119.1855 119.8314 120.983 107.4191 109.5006 109.6004 111.1639 111.0502 108.095 110.6938 109.958 110.5197 108.543 108.4831 108.5829 115.9038 123.4475 120.611 119.5723 118.7947 121.6327 119.1826 120.1029 120.7079 120.4981 119.4109 120.09 120.8251 119.1455 120.0289 119.3007 120.3477 120.3499</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="146">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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 22 22 16 16 16 24 24 19 19 1 1 1 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 1 1 12 12 1 1 11 11 6 6 40 40 41 41 7 7 42 42 7 7 43 43 10 10 18 18 10 10 17 17 11 11 44 44 12 12 45 45 13 13 46 46 13 13 47 47 4 4 17 17 18 18 48 48 3 3 3 49 49 49 50 50 50 4 4 26 26 4 4 25 25 24 24 54 54 24 24 55 55 25 25 56 56 26 26 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 22 22 22 19 19 24 24 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">6 30 31 6 30 31 6 30 31 11 12 11 12 11 12 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 14 15 23 49 50 17 21 25 26 10 32 33 10 32 33 10 32 33 13 40 41 13 40 41 13 40 41 14 42 14 42 15 43 15 43 17 18 17 18 17 18 16 44 16 44 16 45 16 45 19 46 19 46 20 47 20 47 3 15 3 15 3 14 3 14 4 21 4 21 21 48 21 48 2 20 2 20 2 19 2 19 51 52 53 51 52 53 51 52 53 27 54 27 54 28 55 28 55 29 56 29 56 29 57 29 57 28 58 28 58 27 58 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">-76.3247 49.1735 161.9767 164.4379 -70.064 42.7392 45.0124 170.5105 -76.6863 100.0317 -76.9698 -141.6818 41.3167 -21.1104 161.8882 178.6541 -61.1011 58.6282 57.7154 177.9603 -62.3104 -62.5036 57.7413 177.4706 178.0824 -61.3415 58.3159 -59.3784 61.1977 -179.145 60.4314 -178.9925 -59.3351 -176.937 2.9894 177.2185 56.3864 -62.0292 100.1571 -82.2514 169.7552 -12.4712 70.7414 -51.8442 -167.3261 -54.1339 -176.7195 67.7986 -168.9695 68.4448 -47.037 61.0095 -177.7359 -61.5734 -175.5716 -54.317 61.8455 -61.3454 59.9092 176.0717 -176.1874 3.3694 0.9313 -179.512 176.3341 -2.5361 -0.8359 -179.706 -115.3559 63.3568 123.8246 -57.4626 7.7592 -173.528 -0.2794 179.5058 -179.8441 -0.059 0.0849 -178.3726 178.9854 0.5279 178.0676 -1.2102 -0.6721 -179.9499 -178.2302 1.7913 0.5163 -179.4623 179.4186 -0.512 -0.3729 179.6965 -179.3184 0.6055 -0.8953 179.0287 177.8441 0.2393 -2.8572 179.538 0.074 -179.7882 -179.9473 0.1904 2.8534 -177.2449 -179.5282 0.3735 179.3746 -0.5264 -0.7592 179.3397 59.9286 179.8521 -60.2852 179.7061 -60.3704 59.4923 -59.9044 60.0191 179.8818 176.7335 -3.4534 -1.1081 178.7049 -176.7899 2.2773 0.8831 179.9503 0.4462 -179.9099 -179.3614 0.2825 0.0032 179.747 -179.0582 0.6855 0.4242 179.9441 -179.2173 0.3026 -0.6514 179.8287 179.6071</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0698026415</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H29FO2Si</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Si"
                                 id="a1"
                                 x3="3.12686"
                                 y3="-1.377846"
                                 z3="0.901931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.631626"
                                 y3="4.382806"
                                 z3="-0.446487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.122193"
                                 y3="-2.810618"
                                 z3="-1.717544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.963504"
                                 y3="1.709911"
                                 z3="-0.575116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.352397"
                                 y3="0.50844"
                                 z3="0.907049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.847422"
                                 y3="1.143689"
                                 z3="-0.393887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.497256"
                                 y3="-1.880704"
                                 z3="0.119843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.146479"
                                 y3="-1.959514"
                                 z3="2.69632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.545202"
                                 y3="-2.182158"
                                 z3="-0.045909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.831214"
                                 y3="1.1431"
                                 z3="-1.540729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.412136"
                                 y3="-2.396475"
                                 z3="-1.177938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.295753"
                                 y3="-1.701591"
                                 z3="0.800736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.62684"
                                 y3="2.002114"
                                 z3="-1.265341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.20005"
                                 y3="-2.698466"
                                 z3="-1.766622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.936622"
                                 y3="-1.997879"
                                 z3="0.233775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.990559"
                                 y3="-2.497284"
                                 z3="-1.06529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.373126"
                                 y3="1.442067"
                                 z3="-1.045926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.751017"
                                 y3="3.388513"
                                 z3="-1.210997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.723114"
                                 y3="2.244566"
                                 z3="-0.767798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.66154"
                                 y3="4.201231"
                                 z3="-0.943223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.570029"
                                 y3="3.620687"
                                 z3="-0.715039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.363865"
                                 y3="-2.574049"
                                 z3="-1.085682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.461285"
                                 y3="-2.935577"
                                 z3="-2.05889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.295995"
                                 y3="1.237006"
                                 z3="0.654987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.592645"
                                 y3="0.750611"
                                 z3="0.788938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.424559"
                                 y3="1.202463"
                                 z3="1.735921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.002158"
                                 y3="0.202552"
                                 z3="1.991883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.851865"
                                 y3="0.650778"
                                 z3="2.936457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.132635"
                                 y3="0.140269"
                                 z3="3.07329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.417313"
                                 y3="0.982999"
                                 z3="1.22492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.072833"
                                 y3="0.734326"
                                 z3="1.700921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.752291"
                                 y3="0.63194"
                                 z3="-0.734186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.151902"
                                 y3="2.177376"
                                 z3="-0.200897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.99577"
                                 y3="-3.037429"
                                 z3="2.7658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.097346"
                                 y3="-1.726408"
                                 z3="3.178776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.362316"
                                 y3="-1.484228"
                                 z3="3.28836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.471176"
                                 y3="-3.270445"
                                 z3="-0.018664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.57047"
                                 y3="-1.883629"
                                 z3="-1.095533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.50999"
                                 y3="-1.91047"
                                 z3="0.38612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.327969"
                                 y3="1.503311"
                                 z3="-2.446083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.507656"
                                 y3="0.122978"
                                 z3="-1.758894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.314465"
                                 y3="-2.567121"
                                 z3="-1.754653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.295795"
                                 y3="-1.307136"
                                 z3="1.810647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.155971"
                                 y3="-3.092471"
                                 z3="-2.773976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.832661"
                                 y3="-1.821388"
                                 z3="0.814233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.236854"
                                 y3="0.367629"
                                 z3="-1.08898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.715475"
                                 y3="3.848096"
                                 z3="-1.390063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.761829"
                                 y3="5.278007"
                                 z3="-0.910093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.447088"
                                 y3="-1.522754"
                                 z3="-0.789513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.44995"
                                 y3="-3.174991"
                                 z3="-0.172171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.40294"
                                 y3="-3.98305"
                                 z3="-2.352733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.43398"
                                 y3="-2.770381"
                                 z3="-1.59599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.408497"
                                 y3="-2.323325"
                                 z3="-2.958398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.269371"
                                 y3="0.809329"
                                 z3="-0.053858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.41602"
                                 y3="1.584426"
                                 z3="1.650381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.012518"
                                 y3="-0.173947"
                                 z3="2.085733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.166729"
                                 y3="0.622809"
                                 z3="3.774071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.454099"
                                 y3="-0.290161"
                                 z3="4.011782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H29FO2Si"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.3502031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/25C.F.2O.Si.29H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;2;3;4;1;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/rA:58nSi0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1269,-1.3778,.9019;-1.6316,4.3828,-.4465;-2.1222,-2.8106,-1.7175;-1.9635,1.7099,-.5751;3.3524,.5084,.907;3.8474,1.1437,-.3939;1.4973,-1.8807,.1198;3.1465,-1.9595,2.6963;4.5452,-2.1822,-.0459;2.8312,1.1431,-1.5407;1.4121,-2.3965,-1.1779;.2958,-1.7016,.8007;1.6268,2.0021,-1.2653;.2001,-2.6985,-1.7666;-.9366,-1.9979,.2338;-.9906,-2.4973,-1.0653;.3731,1.4421,-1.0459;1.751,3.3885,-1.211;-.7231,2.2446,-.7678;.6615,4.2012,-.9432;-.57,3.6207,-.715;-3.3639,-2.574,-1.0857;-4.4613,-2.9356,-2.0589;-2.296,1.237,.655;-3.5926,.7506,.7889;-1.4246,1.2025,1.7359;-4.0022,.2026,1.9919;-1.8519,.6508,2.9365;-3.1326,.1403,3.0733;2.4173,.983,1.2249;4.0728,.7343,1.7009;4.7523,.6319,-.7342;4.1519,2.1774,-.2009;2.9958,-3.0374,2.7658;4.0973,-1.7264,3.1788;2.3623,-1.4842,3.2884;4.4712,-3.2704,-.0187;4.5705,-1.8836,-1.0955;5.51,-1.9105,.3861;3.328,1.5033,-2.4461;2.5077,.123,-1.7589;2.3145,-2.5671,-1.7547;.2958,-1.3071,1.8106;.156,-3.0925,-2.774;-1.8327,-1.8214,.8142;.2369,.3676,-1.089;2.7155,3.8481,-1.3901;.7618,5.278,-.9101;-3.4471,-1.5228,-.7895;-3.4499,-3.175,-.1722;-4.4029,-3.983,-2.3527;-5.434,-2.7704,-1.596;-4.4085,-2.3233,-2.9584;-4.2694,.8093,-.0539;-.416,1.5844,1.6504;-5.0125,-.1739,2.0857;-1.1667,.6228,3.7741;-3.4541,-.2902,4.0118;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1709072 0.1416445 0.1048740</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-66.07862 -24.69541 -19.17207 -19.15532 -10.26187 -10.24545 -10.24202 -10.23562 -10.22746 -10.18793 -10.18714 -10.18357 -10.18356 -10.18313 -10.18093 -10.17900 -10.17810 -10.17588 -10.17562 -10.17529 -10.17362 -10.17278 -10.17002 -10.16903 -10.16680 -10.15402 -10.15057 -10.14682 -10.14430 -5.25210 -3.61033 -3.61016 -3.60979 -1.24071 -1.10267 -1.08128 -0.88248 -0.86665 -0.85807 -0.80918 -0.78571 -0.78081 -0.76154 -0.75869 -0.75248 -0.74000 -0.73119 -0.70597 -0.68535 -0.68249 -0.65680 -0.65022 -0.63153 -0.62216 -0.60998 -0.60820 -0.58785 -0.57817 -0.56393 -0.54861 -0.54206 -0.52214 -0.50833 -0.49701 -0.49309 -0.49139 -0.48102 -0.47687 -0.47504 -0.45807 -0.45280 -0.45064 -0.44971 -0.44272 -0.43588 -0.43244 -0.42690 -0.42285 -0.41680 -0.41298 -0.40825 -0.40724 -0.40528 -0.40357 -0.39326 -0.39230 -0.39073 -0.38863 -0.37715 -0.37253 -0.37151 -0.36728 -0.36190 -0.35569 -0.35383 -0.34801 -0.34171 -0.33435 -0.32946 -0.32484 -0.30552 -0.30029 -0.28731 -0.27057 -0.26490 -0.25861 -0.24682 -0.23773 -0.22522</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="706">-0.03138 -0.02242 -0.01732 -0.01472 -0.00998 -0.00796 -0.00635 -0.00089 0.00450 0.00636 0.01604 0.01764 0.02097 0.02529 0.03093 0.03280 0.03472 0.03652 0.04052 0.04417 0.04713 0.05342 0.05826 0.05981 0.06092 0.06180 0.06611 0.07138 0.07270 0.07487 0.07760 0.08054 0.08389 0.08550 0.09061 0.09247 0.09415 0.09552 0.09856 0.09926 0.10419 0.10690 0.10946 0.10997 0.11150 0.11666 0.11754 0.11927 0.12122 0.12582 0.12790 0.12849 0.13268 0.13453 0.13596 0.14009 0.14298 0.14443 0.14457 0.14840 0.14862 0.15145 0.15294 0.15514 0.15615 0.15697 0.16124 0.16441 0.16700 0.16830 0.17005 0.17285 0.17554 0.17829 0.18002 0.18387 0.18498 0.18639 0.18865 0.19128 0.19349 0.19494 0.19677 0.19955 0.20120 0.20418 0.20507 0.20545 0.20765 0.20968 0.21302 0.21384 0.21488 0.21769 0.22048 0.22190 0.22342 0.22707 0.22796 0.23041 0.23157 0.23249 0.23521 0.23795 0.24090 0.24421 0.24634 0.24767 0.25003 0.25043 0.25292 0.25545 0.25704 0.25777 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3.45467 3.48077 3.52070 3.54894 3.56270 3.56989 3.58092 3.62782 3.65727 3.67968 3.70118 3.72896 3.75203 3.75795 3.76382 3.77128 3.79105 3.79601 3.80015 3.80387 3.81434 3.81768 3.82190 3.86133 3.87211 3.88497 3.92326 3.99806 4.00205 4.02371 4.03885 4.08198 4.09690 4.10620 4.13935 4.14982 4.17336 4.18339 4.19490 4.19749 4.19948 4.24885 4.28532 4.29837 4.31442 4.37508 4.85702 4.86525 4.86899 4.90642 5.07654 5.20563 5.43154 5.49107 5.84561 5.93960 5.95215 6.36482 6.48294 6.79653 11.58761 11.61847 11.63792 23.58488 23.66380 23.67723 23.87068 23.88314 23.93928 23.95244 23.96275 23.97309 23.97544 23.98534 23.98787 23.99272 23.99901 24.00713 24.01314 24.08016 24.08336 24.10041 24.11832 24.12092 24.13458 24.20695 24.21366 24.22076 49.99054 50.01169 66.82822 141.41901</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0663 -0.7156 0.8675</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5498</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-167.4043 -188.5055 -180.0633</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.2852 -3.4956 -1.4601</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2534 -9.8478 -1.4056 13.2852 -3.4956 -1.4601</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.1846 39.4738 1.5572 25.3199 -24.1073 -8.0737 -8.0363 1.3495 -15.4297 3.7435</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7467.6918 -5532.9294 -2590.4618 159.3770 47.9614 170.3860 -39.2998 -19.5837 21.7821 -2237.5253 -1711.9202 -1404.0158 -30.2847 -9.4740 15.5565</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H29FO2Si</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Si"
                                 id="a1"
                                 x3="3.273814"
                                 y3="-1.090548"
                                 z3="1.049209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.899479"
                                 y3="4.054008"
                                 z3="-0.486619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.849031"
                                 y3="-2.974123"
                                 z3="-1.61715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.030548"
                                 y3="1.328795"
                                 z3="-0.757528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.453206"
                                 y3="0.789435"
                                 z3="0.817894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.885322"
                                 y3="1.312314"
                                 z3="-0.56614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.686187"
                                 y3="-1.737168"
                                 z3="0.265652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.220131"
                                 y3="-1.425642"
                                 z3="2.90655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.760801"
                                 y3="-1.95774"
                                 z3="0.274354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.823331"
                                 y3="1.177413"
                                 z3="-1.678602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.666428"
                                 y3="-2.366207"
                                 z3="-0.993301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.448548"
                                 y3="-1.553384"
                                 z3="0.895674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.550195"
                                 y3="1.944923"
                                 z3="-1.392032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.48202"
                                 y3="-2.768246"
                                 z3="-1.59398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.755543"
                                 y3="-1.950212"
                                 z3="0.314093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.741849"
                                 y3="-2.557709"
                                 z3="-0.945142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.335436"
                                 y3="1.280926"
                                 z3="-1.202482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.569902"
                                 y3="3.340903"
                                 z3="-1.284275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.824443"
                                 y3="1.987328"
                                 z3="-0.899917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.415508"
                                 y3="4.059683"
                                 z3="-0.985181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.771795"
                                 y3="3.373583"
                                 z3="-0.790192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.138347"
                                 y3="-2.729497"
                                 z3="-1.041262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.177125"
                                 y3="-3.230171"
                                 z3="-2.025038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.489692"
                                 y3="1.055162"
                                 z3="0.513742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.803106"
                                 y3="0.593385"
                                 z3="0.601059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.70231"
                                 y3="1.175859"
                                 z3="1.657448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.321752"
                                 y3="0.228994"
                                 z3="1.839159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.237007"
                                 y3="0.81128"
                                 z3="2.892616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.541128"
                                 y3="0.331187"
                                 z3="2.992353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.511747"
                                 y3="1.267038"
                                 z3="1.116289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.194832"
                                 y3="1.112447"
                                 z3="1.560159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.794022"
                                 y3="0.794476"
                                 z3="-0.892972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.160558"
                                 y3="2.369979"
                                 z3="-0.479643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.093366"
                                 y3="-2.492739"
                                 z3="3.109837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.144499"
                                 y3="-1.094646"
                                 z3="3.38999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.390616"
                                 y3="-0.89577"
                                 z3="3.384652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.706227"
                                 y3="-3.040494"
                                 z3="0.41942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.830314"
                                 y3="-1.76826"
                                 z3="-0.800753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.691188"
                                 y3="-1.604115"
                                 z3="0.729537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.258403"
                                 y3="1.542261"
                                 z3="-2.616044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.578407"
                                 y3="0.12498"
                                 z3="-1.8376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.595558"
                                 y3="-2.542971"
                                 z3="-1.526128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.397305"
                                 y3="-1.070036"
                                 z3="1.8662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.474944"
                                 y3="-3.244866"
                                 z3="-2.567191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.68235"
                                 y3="-1.758379"
                                 z3="0.836415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.271192"
                                 y3="0.202757"
                                 z3="-1.275085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.499527"
                                 y3="3.878375"
                                 z3="-1.436029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.419239"
                                 y3="5.139611"
                                 z3="-0.902894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.256883"
                                 y3="-1.657919"
                                 z3="-0.852621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.218617"
                                 y3="-3.255368"
                                 z3="-0.081668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.048628"
                                 y3="-4.298666"
                                 z3="-2.211619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.18085"
                                 y3="-3.065475"
                                 z3="-1.624018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.090872"
                                 y3="-2.699819"
                                 z3="-2.97589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.395503"
                                 y3="0.531197"
                                 z3="-0.303604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.684361"
                                 y3="1.534151"
                                 z3="1.580125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.342476"
                                 y3="-0.130976"
                                 z3="1.9038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.622484"
                                 y3="0.901523"
                                 z3="3.781509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.947874"
                                 y3="0.047532"
                                 z3="3.955611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H29FO2Si"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.3502031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/25C.F.2O.Si.29H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;2;3;4;1;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/rA:58nSi0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2738,-1.0905,1.0492;-1.8995,4.054,-.4866;-1.849,-2.9741,-1.6172;-2.0305,1.3288,-.7575;3.4532,.7894,.8179;3.8853,1.3123,-.5661;1.6862,-1.7372,.2657;3.2201,-1.4256,2.9066;4.7608,-1.9577,.2744;2.8233,1.1774,-1.6786;1.6664,-2.3662,-.9933;.4485,-1.5534,.8957;1.5502,1.9449,-1.392;.482,-2.7682,-1.594;-.7555,-1.9502,.3141;-.7418,-2.5577,-.9451;.3354,1.2809,-1.2025;1.5699,3.3409,-1.2843;-.8244,1.9873,-.8999;.4155,4.0597,-.9852;-.7718,3.3736,-.7902;-3.1383,-2.7295,-1.0413;-4.1771,-3.2302,-2.025;-2.4897,1.0552,.5137;-3.8031,.5934,.6011;-1.7023,1.1759,1.6574;-4.3218,.229,1.8392;-2.237,.8113,2.8926;-3.5411,.3312,2.9924;2.5117,1.267,1.1163;4.1948,1.1124,1.5602;4.794,.7945,-.893;4.1606,2.37,-.4796;3.0934,-2.4927,3.1098;4.1445,-1.0946,3.39;2.3906,-.8958,3.3847;4.7062,-3.0405,.4194;4.8303,-1.7683,-.8008;5.6912,-1.6041,.7295;3.2584,1.5423,-2.616;2.5784,.125,-1.8376;2.5956,-2.543,-1.5261;.3973,-1.07,1.8662;.4749,-3.2449,-2.5672;-1.6824,-1.7584,.8364;.2712,.2028,-1.2751;2.4995,3.8784,-1.436;.4192,5.1396,-.9029;-3.2569,-1.6579,-.8526;-3.2186,-3.2554,-.0817;-4.0486,-4.2987,-2.2116;-5.1809,-3.0655,-1.624;-4.0909,-2.6998,-2.9759;-4.3955,.5312,-.3036;-.6844,1.5342,1.5801;-5.3425,-.131,1.9038;-1.6225,.9015,3.7815;-3.9479,.0475,3.9556;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1788874 0.1353510 0.1044303</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= 5 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= 845 845 845 845 845 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 820 RedAO= T EigKep= 1.07D-06 NBF= 820</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 816 1.00D-06 EigRej= 8.16D-07 NBFU= 816</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= 5 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= 845 844 845 845 845 MxSgAt= 58 MxSgA2= 58.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.19528201e-01 -2.81547727e-01 3.41310426e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">14 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001736793 0.001432414 0.002381233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010492101 -0.006945040 0.004181378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003303743 0.003077293 -0.010424262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007752259 0.000190424 -0.009893000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000423935 0.001336670 0.002856339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004459538 -0.002127499 -0.000313594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004162413 -0.001508812 0.001943635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104020 0.000103632 0.000568778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000690214 -0.000197063 -0.000359556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118525 0.002020344 -0.004514507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004278371 0.000335556 -0.003911091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000612422 -0.000792838 0.005697169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000706288 0.001489735 -0.001537856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000513084 0.001164404 -0.004740344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004675356 -0.000236482 0.004582759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007057983 -0.001828077 0.003350511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000839337 0.005292728 -0.002317674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003996182 -0.003346242 -0.000520791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005806902 -0.002093519 -0.000199008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001389482 -0.005431702 0.000879539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006317855 0.002783672 -0.002566795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009930472 -0.001128286 0.005535912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002742013 0.000695968 -0.001679865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002807579 0.004274226 0.006133715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004030431 0.000124225 -0.003466363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005515636 -0.002137704 0.001234291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004938919 0.001974100 -0.000231837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003395556 0.000151215 0.003892828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000982640 0.002734873 0.004217451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001224109 0.000297785 -0.000182075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001077147 0.000662249 0.001053017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001193129 0.000695563 -0.000398031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000076112 -0.001459250 0.000155830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000291055 0.002110717 -0.000898011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002112256 -0.000924621 0.000337090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001897705 -0.001116884 0.000481789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000750812 0.001960799 0.000163853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000689261 -0.001070401 -0.001275406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001441445 -0.000920027 0.001493048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000574402 -0.001182640 -0.000944645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000187676 0.000499459 0.000238908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000717011 -0.000096836 -0.000494469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000134865 -0.000495999 0.000743097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001295107 0.000318499 -0.000763678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000044404 -0.000307544 -0.000920164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001055434 -0.000195820 0.000861070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001062080 -0.000354405 -0.000147093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001282972 -0.000877348 0.000413040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001229466 -0.000909804 -0.000308792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001355060 0.001217496 0.000399014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001334742 0.001773574 -0.000582295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002222346 -0.000175909 0.001448717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001114802 -0.001507861 -0.001335867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000602629 -0.000658340 -0.001234510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000392151 -0.000393619 -0.001350477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001339293 0.000776984 0.000002748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001056513 0.000166116 0.001072588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000383692 0.000759853 0.001192702</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.010492101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002820039</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/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">-1510.35487565476</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.35487863134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002976584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.35487857183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.35487869119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.35487869182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.35487869334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.35487869322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.35487869296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.35487869345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000487</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">-1510.35487869</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">1.504550885617e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.565676602884e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.534644655109e+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">NGot= 11324620800 LenX= 11323162897 LenY= 11322441247</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">Fock matrices will be formed incrementally for  20 cycles.</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 /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT204180S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  6 05:50:41 2024</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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">Si F O O C C C C C C C C C C C C C 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 H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">1.226036 -0.152850 -0.057989 -0.002454 -0.763803 -0.347043 0.287444 -0.841327 -0.854169 -0.378293 -0.244102 -0.042876 0.566690 -0.312290 0.338076 -0.823967 0.144213 -0.255323 -0.526710 -0.070659 0.263029 -0.013099 -0.685015 -0.422655 -0.086945 -0.024459 -0.018062 0.004351 -0.218469 0.167785 0.172187 0.145578 0.130360 0.179789 0.160787 0.164143 0.179508 0.161373 0.175654 0.147857 0.145405 0.121668 0.131816 0.120248 0.144722 0.178827 0.120334 0.135037 0.178674 0.153951 0.147944 0.143986 0.151040 0.133231 0.153758 0.122179 0.122179 0.122701</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="109">-66.08001 -24.69358 -19.17143 -19.15318 -10.26400 -10.24648 -10.24452 -10.23719 -10.22771 -10.19075 -10.18973 -10.18619 -10.18615 -10.18572 -10.18238 -10.18144 -10.18072 -10.17874 -10.17836 -10.17819 -10.17551 -10.17517 -10.17228 -10.17164 -10.16811 -10.15757 -10.15179 -10.14811 -10.14640 -5.25318 -3.61142 -3.61127 -3.61089 -1.23269 -1.09119 -1.06927 -0.87941 -0.86373 -0.85513 -0.80558 -0.78181 -0.77781 -0.76052 -0.75620 -0.75136 -0.73861 -0.72979 -0.70551 -0.68396 -0.68176 -0.65176 -0.64676 -0.62976 -0.62241 -0.60876 -0.60696 -0.58709 -0.57664 -0.56074 -0.54423 -0.53854 -0.51718 -0.50663 -0.49519 -0.48967 -0.48741 -0.47791 -0.47386 -0.47204 -0.45636 -0.45227 -0.45086 -0.44933 -0.44173 -0.43617 -0.43124 -0.42670 -0.42021 -0.41651 -0.41167 -0.40743 -0.40538 -0.40391 -0.40250 -0.39406 -0.39217 -0.39147 -0.38663 -0.37719 -0.37278 -0.37102 -0.36620 -0.36106 -0.35489 -0.35394 -0.34713 -0.34225 -0.33338 -0.32950 -0.32374 -0.30487 -0.30055 -0.28658 -0.26948 -0.26513 -0.25845 -0.24834 -0.23767 -0.22546</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="707">-0.03118 -0.02515 -0.01925 -0.01622 -0.01066 -0.01029 -0.00860 -0.00109 0.00416 0.00621 0.01552 0.01744 0.02201 0.02540 0.03102 0.03231 0.03463 0.03494 0.04092 0.04383 0.04726 0.05328 0.05659 0.05805 0.06076 0.06193 0.06598 0.07163 0.07213 0.07371 0.07736 0.08024 0.08241 0.08640 0.08863 0.09155 0.09358 0.09492 0.09793 0.09931 0.10384 0.10469 0.10824 0.10955 0.11054 0.11479 0.11564 0.11953 0.12145 0.12377 0.12600 0.12925 0.13040 0.13224 0.13689 0.13887 0.14007 0.14137 0.14305 0.14575 0.14783 0.14945 0.15236 0.15477 0.15536 0.15745 0.15903 0.16225 0.16589 0.16706 0.16768 0.17230 0.17448 0.17834 0.18024 0.18088 0.18335 0.18549 0.18814 0.19078 0.19243 0.19398 0.19547 0.19697 0.19796 0.20237 0.20400 0.20438 0.20524 0.20843 0.21021 0.21179 0.21332 0.21560 0.21911 0.22070 0.22295 0.22410 0.22542 0.22765 0.23021 0.23219 0.23332 0.23595 0.23913 0.24210 0.24433 0.24614 0.24701 0.24803 0.25008 0.25269 0.25412 0.25655 0.25980 0.26137 0.26294 0.26586 0.26784 0.27032 0.27241 0.27500 0.27718 0.27843 0.28206 0.28290 0.28810 0.28901 0.29061 0.29558 0.29834 0.29936 0.30651 0.30901 0.31132 0.31310 0.31503 0.31959 0.32216 0.32529 0.32820 0.33132 0.33276 0.33470 0.33659 0.34218 0.34325 0.34906 0.35167 0.35541 0.35631 0.35904 0.36526 0.36547 0.36604 0.36979 0.37791 0.38235 0.38378 0.38510 0.39243 0.39637 0.40284 0.40410 0.41090 0.41376 0.41759 0.42046 0.42527 0.43327 0.43755 0.44911 0.45227 0.45350 0.45599 0.46174 0.47235 0.47797 0.48023 0.49999 0.50482 0.50660 0.50902 0.51411 0.51973 0.52046 0.52688 0.52880 0.53637 0.53856 0.54348 0.54726 0.55079 0.55350 0.56062 0.56110 0.56487 0.56999 0.57122 0.57881 0.58009 0.58582 0.58773 0.59246 0.59566 0.60241 0.60539 0.60951 0.61405 0.61575 0.62024 0.62094 0.62466 0.62690 0.62990 0.63938 0.64442 0.64750 0.64915 0.64975 0.65731 0.66237 0.66302 0.67248 0.67478 0.67919 0.68056 0.68267 0.68638 0.69059 0.69175 0.69537 0.69816 0.69903 0.70228 0.70630 0.71153 0.71589 0.72082 0.72248 0.72757 0.72857 0.73247 0.73566 0.73924 0.74292 0.74490 0.74768 0.75114 0.75683 0.76286 0.76313 0.76975 0.77268 0.77755 0.77877 0.78572 0.78776 0.79290 0.79505 0.79923 0.80503 0.80676 0.81592 0.81925 0.82179 0.82457 0.83235 0.83460 0.83588 0.84580 0.85110 0.85380 0.85667 0.85991 0.86469 0.86587 0.87710 0.88401 0.88804 0.89186 0.89681 0.90092 0.91484 0.92021 0.92162 0.93052 0.93271 0.94262 0.95129 0.95593 0.96300 0.96743 0.97367 0.97879 0.98377 0.99266 0.99913 1.00426 1.00842 1.01313 1.01632 1.02178 1.02975 1.03127 1.03801 1.03843 1.04773 1.05352 1.05588 1.06471 1.06898 1.08660 1.09092 1.09584 1.09782 1.10326 1.10478 1.11147 1.11432 1.12316 1.13122 1.13586 1.14428 1.15149 1.15667 1.16475 1.16956 1.17400 1.18354 1.18802 1.18932 1.19183 1.20417 1.21998 1.23863 1.24641 1.25793 1.26308 1.27480 1.28596 1.29436 1.30885 1.30969 1.32485 1.32977 1.34069 1.35601 1.36128 1.37544 1.38096 1.40467 1.41644 1.43139 1.44994 1.45617 1.46051 1.46341 1.47581 1.48602 1.48971 1.50126 1.50473 1.50798 1.51321 1.52524 1.52794 1.53496 1.53699 1.54117 1.54322 1.54940 1.55553 1.56005 1.56471 1.56640 1.57090 1.57396 1.57541 1.58174 1.58638 1.58930 1.59307 1.59438 1.60162 1.60426 1.60960 1.61203 1.61495 1.62097 1.62218 1.62905 1.63073 1.63698 1.64212 1.65321 1.65498 1.65871 1.66473 1.67127 1.67672 1.68210 1.68798 1.69071 1.69646 1.70250 1.70509 1.71076 1.71620 1.72582 1.73186 1.73550 1.74361 1.74817 1.75001 1.75374 1.75874 1.76184 1.76798 1.77615 1.78048 1.78770 1.79003 1.80043 1.80671 1.80885 1.81525 1.82049 1.82294 1.83532 1.84075 1.84757 1.85506 1.85942 1.87496 1.88020 1.88518 1.90363 1.90768 1.91766 1.92483 1.92598 1.92980 1.93209 1.93743 1.94680 1.95273 1.95366 1.96174 1.96465 1.96917 1.97090 1.97491 1.99115 1.99824 2.00904 2.01664 2.02441 2.02873 2.04147 2.04764 2.04988 2.05707 2.06689 2.07287 2.08284 2.08802 2.09383 2.09721 2.09940 2.10534 2.12113 2.12572 2.13461 2.14071 2.14551 2.15943 2.17062 2.18010 2.19473 2.19891 2.21190 2.21865 2.22271 2.23242 2.23510 2.24173 2.26549 2.27077 2.27294 2.28104 2.29712 2.30920 2.31528 2.32894 2.33323 2.33762 2.34664 2.35138 2.35390 2.35921 2.37038 2.38067 2.40880 2.42180 2.43424 2.43962 2.44734 2.46394 2.47118 2.47653 2.48758 2.49695 2.49919 2.50365 2.51595 2.53319 2.54115 2.54510 2.55694 2.56105 2.56958 2.57385 2.58106 2.58987 2.59258 2.59789 2.60816 2.62222 2.63920 2.64647 2.64966 2.65092 2.65463 2.66528 2.66928 2.67708 2.68431 2.69017 2.69573 2.70507 2.70780 2.71189 2.72419 2.72853 2.74120 2.74608 2.75240 2.75719 2.76299 2.76723 2.76775 2.78210 2.78987 2.79342 2.80087 2.80403 2.81278 2.81475 2.82142 2.83173 2.83929 2.84077 2.85177 2.85923 2.85973 2.87257 2.87359 2.87991 2.88730 2.89632 2.90679 2.91842 2.92842 2.93337 2.94177 2.94910 2.95881 2.96546 2.97426 2.97631 2.98757 2.99158 3.00350 3.02929 3.03570 3.06988 3.07086 3.08110 3.10409 3.10542 3.11965 3.12080 3.12618 3.14342 3.15467 3.15994 3.18937 3.19350 3.20844 3.22057 3.23305 3.25400 3.26657 3.29786 3.30905 3.31885 3.33094 3.34110 3.34939 3.37499 3.39161 3.40102 3.41383 3.42450 3.44804 3.46456 3.50146 3.53631 3.55264 3.56162 3.57317 3.60760 3.64183 3.65900 3.68641 3.71098 3.74607 3.74867 3.75660 3.76616 3.78235 3.79199 3.79747 3.80180 3.81188 3.81297 3.82010 3.85047 3.86214 3.87370 3.91546 3.98659 3.99563 4.02191 4.03186 4.07412 4.08381 4.09168 4.11916 4.14077 4.16813 4.17836 4.18631 4.19280 4.19477 4.23245 4.26033 4.27815 4.30495 4.36652 4.84570 4.85021 4.85534 4.89555 5.07959 5.20992 5.41613 5.48340 5.81389 5.90112 5.94511 6.37136 6.48718 6.77707 11.58325 11.61118 11.63072 23.57991 23.66317 23.67310 23.85234 23.87542 23.92458 23.93900 23.95104 23.96123 23.96403 23.97004 23.97842 23.98041 23.98558 23.99617 23.99755 24.05414 24.06023 24.07650 24.09808 24.10106 24.11204 24.18260 24.18854 24.19500 49.98576 50.00784 66.83064 141.41066</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">Si F O O C C C C C C C C C C C C C 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 H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">1.182266 -0.153544 -0.059058 0.016439 -0.712807 -0.348043 0.476457 -0.840834 -0.823345 -0.410298 -0.386353 0.024567 0.792105 -0.232415 0.241863 -0.980722 0.062510 -0.213034 -0.586675 -0.112373 0.230315 -0.017173 -0.679866 -0.414138 0.157414 0.066463 -0.202335 -0.276048 -0.118362 0.172399 0.168365 0.146243 0.130373 0.181000 0.161353 0.164547 0.180149 0.159865 0.173364 0.149968 0.149692 0.122865 0.132048 0.122552 0.149070 0.166776 0.121249 0.136792 0.169835 0.154837 0.148782 0.145387 0.152414 0.130361 0.151900 0.126074 0.123937 0.124828</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">4.23391268e-01 -1.65403839e-01 3.81767536e-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">1.0762 -0.4204 0.9704</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5088</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.1210 -187.3875 -179.8973</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.3590 -4.1195 -0.3482</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.3476 -8.9189 -1.4287 13.3590 -4.1195 -0.3482</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.6761 40.5358 4.0663 22.0141 -29.5639 -5.7592 -11.6039 3.8293 -15.4276 1.5339</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7900.1524 -5188.7849 -2615.6720 177.7100 34.7918 151.8690 -39.9722 -42.1019 41.0456 -2274.9763 -1764.6721 -1351.9939 -17.4150 -2.9073 3.4343</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="706">(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="707">(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="109">(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="109">(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1510.3548787</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.091E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.642E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.2348119,-5.9176254,-1.3171866,10.4897362,1.2905782,1.9967573</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H29F1O2Si1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4450097 0.2370709 0.3132552</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Si"
                        id="a1"
                        x3="-3.36439272"
                        y3="1.35014179"
                        z3="0.63834953">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007389 -0.000000392 -0.000004756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001793 0.000000584 -0.000001758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001219 0.000008060 -0.000005575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004656 0.000002789 0.000003363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005131 -0.000002199 -0.000001530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003648 0.000002669 0.000004425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000759 0.000004429 -0.000004703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000382 -0.000000602 0.000003915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001361 0.000000708 -0.000004281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003594 0.000000455 -0.000000772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002010 -0.000002750 0.000004930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000155 0.000000989 0.000002637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003628 -0.000004856 -0.000000735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003923 -0.000000484 0.000000602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001697 0.000000428 -0.000001671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000011276 -0.000005928 0.000005414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005634 0.000002653 0.000003175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001707 0.000004866 -0.000002159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008538 -0.000008333 -0.000004340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002367 0.000000394 0.000000295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000831 0.000003833 0.000000265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003388 -0.000001103 0.000002619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002770 -0.000001200 -0.000000058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000759 -0.000000184 0.000003183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000089 -0.000002516 0.000003340</array>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">5 7 8 9 21 16 22 19 24 6 30 31 10 32 33 11 12 34 35 36 37 38 39 13 40 41 14 42 15 43 17 18 16 44 16 45 19 46 20 47 21 21 48 23 49 50 51 52 53 25 26 27 54 28 55 29 56 29 57 58</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">5 5 5 7 7 8 16 19 1 1 1 6 6 30 5 5 5 10 10 32 1 1 11 1 1 1 34 34 35 1 1 1 37 37 38 6 6 6 13 13 40 7 7 14 7 7 15 10 10 17 11 11 16 12 12 16 3 3 14 13 13 19 13 13 20 4 4 17 18 18 21 2 2 19 3 3 3 23 23 49 22 22 22 51 51 52 4 4 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">7 8 9 8 9 9 22 24 6 30 31 30 31 31 10 32 33 32 33 33 11 12 12 34 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 14 42 42 15 43 43 17 18 18 16 44 44 16 45 45 14 15 15 19 46 46 20 47 47 17 21 21 21 48 48 19 20 20 23 49 50 49 50 50 51 52 53 52 53 53 25 26 26 27 54 54 28 55 55 29 56 56 29 57 57 28 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">111.5834 107.316 109.253 108.9116 109.5885 110.1604 118.7788 118.7019 118.0865 108.4327 105.7958 109.7032 108.5366 105.5291 115.1214 109.877 109.0759 108.3139 108.291 105.7391 122.4789 120.81 116.6475 111.058 110.9069 111.4329 108.1128 107.6609 107.5069 111.1619 111.9566 110.5166 107.7575 107.8843 107.3836 113.4384 108.3108 110.081 109.0845 109.1158 106.5754 121.9176 119.9861 118.0948 122.5354 120.1491 117.3064 121.0539 120.5396 118.3944 120.1058 121.4524 118.4414 119.3852 119.2198 121.3765 115.8575 124.7425 119.4 120.8614 121.0499 118.0849 121.2989 119.6947 119.0063 120.5428 119.9831 119.4307 119.0271 121.8834 119.0894 119.1855 119.8314 120.983 107.4191 109.5006 109.6004 111.1639 111.0502 108.095 110.6938 109.958 110.5197 108.543 108.4831 108.5829 115.9038 123.4475 120.611 119.5723 118.7947 121.6327 119.1826 120.1029 120.7079 120.4981 119.4109 120.09 120.8251 119.1455 120.0289 119.3007 120.3477 120.3499</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="147">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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 22 22 16 16 16 24 24 19 19 1 1 1 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 1 1 12 12 1 1 11 11 6 6 40 40 41 41 7 7 42 42 7 7 43 43 10 10 18 18 10 10 17 17 11 11 44 44 12 12 45 45 13 13 46 46 13 13 47 47 4 4 17 17 18 18 48 48 3 3 3 49 49 49 50 50 50 4 4 26 26 4 4 25 25 24 24 54 54 24 24 55 55 25 25 56 56 26 26 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 22 22 22 19 19 24 24 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">6 30 31 6 30 31 6 30 31 11 12 11 12 11 12 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 14 15 23 49 50 17 21 25 26 10 32 33 10 32 33 10 32 33 13 40 41 13 40 41 13 40 41 14 42 14 42 15 43 15 43 17 18 17 18 17 18 16 44 16 44 16 45 16 45 19 46 19 46 20 47 20 47 3 15 3 15 3 14 3 14 4 21 4 21 21 48 21 48 2 20 2 20 2 19 2 19 51 52 53 51 52 53 51 52 53 27 54 27 54 28 55 28 55 29 56 29 56 29 57 29 57 28 58 28 58 27 58 27 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-76.3247 49.1735 161.9767 164.4379 -70.064 42.7392 45.0124 170.5105 -76.6863 100.0317 -76.9698 -141.6818 41.3167 -21.1104 161.8882 178.6541 -61.1011 58.6282 57.7154 177.9603 -62.3104 -62.5036 57.7413 177.4706 178.0824 -61.3415 58.3159 -59.3784 61.1977 -179.145 60.4314 -178.9925 -59.3351 -176.937 2.9894 177.2185 56.3864 -62.0292 100.1571 -82.2514 169.7552 -12.4712 70.7414 -51.8442 -167.3261 -54.1339 -176.7195 67.7986 -168.9695 68.4448 -47.037 61.0095 -177.7359 -61.5734 -175.5716 -54.317 61.8455 -61.3454 59.9092 176.0717 -176.1874 3.3694 0.9313 -179.512 176.3341 -2.5361 -0.8359 -179.706 -115.3559 63.3568 123.8246 -57.4626 7.7592 -173.528 -0.2794 179.5058 -179.8441 -0.059 0.0849 -178.3726 178.9854 0.5279 178.0676 -1.2102 -0.6721 -179.9499 -178.2302 1.7913 0.5163 -179.4623 179.4186 -0.512 -0.3729 179.6965 -179.3184 0.6055 -0.8953 179.0287 177.8441 0.2393 -2.8572 179.538 0.074 -179.7882 -179.9473 0.1904 2.8534 -177.2449 -179.5282 0.3735 179.3746 -0.5264 -0.7592 179.3397 59.9286 179.8521 -60.2852 179.7061 -60.3704 59.4923 -59.9044 60.0191 179.8818 176.7335 -3.4534 -1.1081 178.7049 -176.7899 2.2773 0.8831 179.9503 0.4462 -179.9099 -179.3614 0.2825 0.0032 179.747 -179.0582 0.6855 0.4242 179.9441 -179.2173 0.3026 -0.6514 179.8287 179.6071 0.0871</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="168">0.00095 0.00108 0.00135 0.00149 0.00236 0.00265 0.00334 0.00443 0.00806 0.00906 0.01269 0.01488 0.01568 0.01637 0.01709 0.01741 0.01779 0.01790 0.01817 0.01954 0.02031 0.02103 0.02190 0.02195 0.02237 0.02277 0.02367 0.02416 0.02502 0.02544 0.02597 0.02715 0.02770 0.02797 0.02831 0.02873 0.02889 0.03087 0.03109 0.03159 0.03214 0.03283 0.03367 0.03596 0.03669 0.03979 0.03988 0.04275 0.04383 0.04403 0.04481 0.04712 0.04818 0.05495 0.06217 0.06400 0.06696 0.07224 0.07949 0.08039 0.09452 0.09928 0.10025 0.10106 0.10203 0.10674 0.10775 0.10864 0.11049 0.11174 0.11310 0.11374 0.11456 0.11541 0.11701 0.12009 0.12180 0.12214 0.12322 0.12373 0.12429 0.12446 0.12757 0.12952 0.13582 0.14134 0.15810 0.16592 0.16618 0.17320 0.17484 0.17536 0.17960 0.18036 0.18225 0.18695 0.19059 0.19190 0.19231 0.19452 0.20158 0.20694 0.20861 0.21346 0.21642 0.21896 0.23490 0.24006 0.25914 0.26625 0.26809 0.27316 0.30088 0.30221 0.31062 0.31337 0.31579 0.32041 0.32115 0.32205 0.32500 0.32761 0.33098 0.33171 0.33178 0.33229 0.33284 0.33510 0.33542 0.33557 0.33821 0.33915 0.33934 0.34136 0.34298 0.34950 0.35022 0.35337 0.35357 0.35395 0.35616 0.35789 0.35876 0.35897 0.35984 0.36027 0.36395 0.36468 0.37967 0.38477 0.38704 0.40971 0.41138 0.42781 0.43704 0.44454 0.45656 0.45965 0.46473 0.46627 0.46761 0.48591 0.49013 0.51401 0.52078 0.53380 0.58856 1.75007</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 83.41 degrees.</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">0.00380581 0.00000441 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000159 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:string" dictRef="cc:variable" size="311">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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
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                  <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">0.000050 0.000010 0.014659 0.003806</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.101904e-08</scalar>
                     </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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">849</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">820</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">820</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1290</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">849</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">109</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3016.1961026949</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0699192303</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H29FO2Si</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1788874 0.1353510 0.1044303</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 820 RedAO= T EigKep= 1.07D-06 NBF= 820</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 816 1.00D-06 EigRej= 8.16D-07 NBFU= 816</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= 5 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= 845 844 845 845 845 MxSgAt= 58 MxSgA2= 58.</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="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">-1510.35487869297</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.35487869314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</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">-1510.35487869</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.504550885562e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.565676601116e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.534644653397e+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">NGot= 11324620800 LenX= 11323162897 LenY= 11322441247</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">Fock matrices will be formed incrementally for  20 cycles.</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</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="8">17950 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 11324620800 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 770000000 NMat= 174 IRICut= 435 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Raff kept on since 75.55% of shell-pairs survive, threshold= 0.20 IRatSp=76.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 7.71D-14 1.00D-09 XBig12= 4.06D+02 6.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 7.71D-14 1.00D-09 XBig12= 1.05D+02 1.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 7.71D-14 1.00D-09 XBig12= 7.38D-01 5.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 7.71D-14 1.00D-09 XBig12= 2.94D-03 3.48D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 4 Test12= 7.71D-14 1.00D-09 XBig12= 6.84D-06 1.46D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 5 Test12= 7.71D-14 1.00D-09 XBig12= 9.79D-09 5.51D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 6 Test12= 7.71D-14 1.00D-09 XBig12= 1.11D-11 1.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 7.71D-14 1.00D-09 XBig12= 1.17D-14 6.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1065 with 177 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 318.25 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">383.993 21.960 286.147 -9.143 3.991 284.607</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">564.158 35.342 429.133 -13.396 23.542 472.549</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT127525.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  6 10:19:11 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-66.08001 -24.69358 -19.17143 -19.15318 -10.26400 -10.24648 -10.24452 -10.23719 -10.22771 -10.19075 -10.18973 -10.18619 -10.18615 -10.18572 -10.18238 -10.18144 -10.18072 -10.17874 -10.17836 -10.17819 -10.17551 -10.17517 -10.17228 -10.17164 -10.16811 -10.15757 -10.15179 -10.14811 -10.14640 -5.25318 -3.61142 -3.61127 -3.61089 -1.23269 -1.09119 -1.06927 -0.87941 -0.86373 -0.85513 -0.80558 -0.78181 -0.77781 -0.76052 -0.75620 -0.75136 -0.73861 -0.72979 -0.70551 -0.68396 -0.68176 -0.65176 -0.64676 -0.62976 -0.62241 -0.60876 -0.60696 -0.58709 -0.57664 -0.56074 -0.54423 -0.53854 -0.51718 -0.50663 -0.49519 -0.48967 -0.48741 -0.47791 -0.47386 -0.47204 -0.45636 -0.45227 -0.45086 -0.44933 -0.44173 -0.43617 -0.43124 -0.42670 -0.42021 -0.41651 -0.41167 -0.40743 -0.40538 -0.40391 -0.40250 -0.39406 -0.39217 -0.39147 -0.38663 -0.37719 -0.37278 -0.37102 -0.36620 -0.36106 -0.35489 -0.35394 -0.34713 -0.34225 -0.33338 -0.32950 -0.32374 -0.30487 -0.30055 -0.28658 -0.26948 -0.26513 -0.25845 -0.24834 -0.23767 -0.22546</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="707">-0.03118 -0.02515 -0.01925 -0.01622 -0.01066 -0.01029 -0.00860 -0.00109 0.00416 0.00621 0.01552 0.01744 0.02201 0.02540 0.03102 0.03231 0.03463 0.03494 0.04092 0.04383 0.04726 0.05328 0.05659 0.05805 0.06076 0.06193 0.06598 0.07163 0.07213 0.07371 0.07736 0.08024 0.08241 0.08640 0.08863 0.09155 0.09358 0.09492 0.09793 0.09931 0.10384 0.10469 0.10824 0.10955 0.11054 0.11479 0.11564 0.11953 0.12145 0.12377 0.12600 0.12925 0.13040 0.13224 0.13689 0.13887 0.14007 0.14137 0.14305 0.14575 0.14783 0.14945 0.15236 0.15477 0.15536 0.15745 0.15903 0.16225 0.16589 0.16706 0.16768 0.17230 0.17448 0.17834 0.18024 0.18088 0.18335 0.18549 0.18814 0.19078 0.19243 0.19398 0.19547 0.19697 0.19796 0.20237 0.20400 0.20438 0.20524 0.20843 0.21021 0.21179 0.21332 0.21560 0.21911 0.22070 0.22295 0.22410 0.22542 0.22765 0.23021 0.23219 0.23332 0.23595 0.23913 0.24210 0.24433 0.24614 0.24701 0.24803 0.25008 0.25269 0.25412 0.25655 0.25980 0.26137 0.26294 0.26586 0.26784 0.27032 0.27241 0.27500 0.27718 0.27843 0.28206 0.28290 0.28810 0.28901 0.29061 0.29558 0.29834 0.29936 0.30651 0.30901 0.31132 0.31310 0.31503 0.31959 0.32216 0.32529 0.32820 0.33132 0.33276 0.33470 0.33659 0.34218 0.34325 0.34906 0.35167 0.35541 0.35631 0.35904 0.36526 0.36547 0.36604 0.36979 0.37791 0.38235 0.38378 0.38510 0.39243 0.39637 0.40284 0.40410 0.41090 0.41376 0.41759 0.42046 0.42527 0.43327 0.43755 0.44911 0.45227 0.45350 0.45599 0.46174 0.47235 0.47797 0.48023 0.49999 0.50482 0.50660 0.50902 0.51411 0.51973 0.52046 0.52688 0.52880 0.53637 0.53856 0.54348 0.54726 0.55079 0.55350 0.56062 0.56110 0.56487 0.56999 0.57122 0.57881 0.58009 0.58582 0.58773 0.59246 0.59566 0.60241 0.60539 0.60951 0.61405 0.61575 0.62024 0.62094 0.62466 0.62690 0.62990 0.63938 0.64442 0.64750 0.64915 0.64975 0.65731 0.66237 0.66302 0.67248 0.67478 0.67919 0.68056 0.68267 0.68638 0.69059 0.69175 0.69537 0.69816 0.69903 0.70228 0.70630 0.71153 0.71589 0.72082 0.72248 0.72757 0.72857 0.73247 0.73566 0.73924 0.74292 0.74490 0.74768 0.75114 0.75683 0.76286 0.76313 0.76975 0.77268 0.77755 0.77877 0.78572 0.78776 0.79290 0.79505 0.79923 0.80503 0.80676 0.81592 0.81925 0.82179 0.82457 0.83235 0.83460 0.83588 0.84580 0.85110 0.85380 0.85667 0.85991 0.86469 0.86587 0.87710 0.88401 0.88804 0.89186 0.89681 0.90092 0.91484 0.92021 0.92162 0.93052 0.93271 0.94262 0.95129 0.95593 0.96300 0.96743 0.97367 0.97879 0.98377 0.99266 0.99913 1.00426 1.00842 1.01313 1.01632 1.02178 1.02975 1.03127 1.03801 1.03843 1.04773 1.05352 1.05588 1.06471 1.06898 1.08660 1.09092 1.09584 1.09782 1.10326 1.10478 1.11147 1.11432 1.12316 1.13122 1.13586 1.14428 1.15149 1.15667 1.16475 1.16956 1.17400 1.18354 1.18802 1.18932 1.19183 1.20417 1.21998 1.23863 1.24641 1.25793 1.26308 1.27480 1.28596 1.29436 1.30885 1.30969 1.32485 1.32977 1.34069 1.35601 1.36128 1.37544 1.38096 1.40467 1.41644 1.43139 1.44994 1.45617 1.46051 1.46341 1.47581 1.48602 1.48971 1.50126 1.50473 1.50798 1.51321 1.52524 1.52794 1.53496 1.53699 1.54117 1.54322 1.54940 1.55553 1.56005 1.56471 1.56640 1.57090 1.57396 1.57541 1.58174 1.58638 1.58930 1.59307 1.59438 1.60162 1.60426 1.60960 1.61203 1.61495 1.62097 1.62218 1.62905 1.63073 1.63698 1.64212 1.65321 1.65498 1.65871 1.66473 1.67127 1.67672 1.68210 1.68798 1.69071 1.69646 1.70250 1.70509 1.71076 1.71620 1.72582 1.73186 1.73550 1.74361 1.74817 1.75001 1.75374 1.75874 1.76184 1.76798 1.77615 1.78048 1.78770 1.79003 1.80043 1.80671 1.80885 1.81525 1.82049 1.82294 1.83532 1.84075 1.84757 1.85506 1.85942 1.87496 1.88020 1.88518 1.90363 1.90768 1.91766 1.92483 1.92598 1.92980 1.93209 1.93743 1.94680 1.95273 1.95366 1.96174 1.96465 1.96917 1.97090 1.97491 1.99115 1.99824 2.00904 2.01664 2.02441 2.02873 2.04147 2.04764 2.04988 2.05707 2.06689 2.07287 2.08284 2.08802 2.09383 2.09721 2.09940 2.10534 2.12113 2.12572 2.13461 2.14071 2.14551 2.15943 2.17062 2.18010 2.19473 2.19891 2.21190 2.21865 2.22271 2.23242 2.23510 2.24173 2.26549 2.27077 2.27294 2.28104 2.29712 2.30920 2.31528 2.32894 2.33323 2.33762 2.34664 2.35138 2.35390 2.35921 2.37038 2.38067 2.40880 2.42180 2.43424 2.43962 2.44734 2.46394 2.47118 2.47653 2.48758 2.49695 2.49919 2.50365 2.51595 2.53319 2.54115 2.54510 2.55694 2.56105 2.56958 2.57385 2.58106 2.58987 2.59258 2.59789 2.60816 2.62222 2.63920 2.64647 2.64966 2.65092 2.65463 2.66528 2.66928 2.67708 2.68431 2.69017 2.69573 2.70507 2.70780 2.71189 2.72419 2.72853 2.74120 2.74608 2.75240 2.75719 2.76299 2.76723 2.76775 2.78210 2.78987 2.79342 2.80087 2.80403 2.81278 2.81475 2.82142 2.83173 2.83929 2.84077 2.85177 2.85923 2.85973 2.87257 2.87359 2.87991 2.88730 2.89632 2.90679 2.91842 2.92842 2.93337 2.94177 2.94910 2.95881 2.96546 2.97426 2.97631 2.98757 2.99158 3.00350 3.02929 3.03570 3.06988 3.07086 3.08110 3.10409 3.10542 3.11965 3.12080 3.12618 3.14342 3.15467 3.15994 3.18937 3.19350 3.20844 3.22057 3.23305 3.25400 3.26657 3.29786 3.30905 3.31885 3.33094 3.34110 3.34939 3.37499 3.39161 3.40102 3.41383 3.42450 3.44804 3.46456 3.50146 3.53631 3.55264 3.56162 3.57317 3.60760 3.64183 3.65900 3.68641 3.71098 3.74607 3.74867 3.75660 3.76616 3.78235 3.79199 3.79747 3.80180 3.81188 3.81297 3.82010 3.85047 3.86214 3.87370 3.91546 3.98659 3.99563 4.02191 4.03186 4.07412 4.08381 4.09168 4.11916 4.14077 4.16813 4.17836 4.18631 4.19280 4.19477 4.23245 4.26033 4.27815 4.30495 4.36652 4.84570 4.85021 4.85534 4.89555 5.07959 5.20992 5.41613 5.48340 5.81389 5.90112 5.94511 6.37136 6.48718 6.77707 11.58325 11.61118 11.63072 23.57991 23.66317 23.67310 23.85234 23.87542 23.92458 23.93900 23.95104 23.96123 23.96403 23.97004 23.97842 23.98041 23.98558 23.99617 23.99755 24.05414 24.06023 24.07650 24.09808 24.10106 24.11204 24.18260 24.18854 24.19500 49.98576 50.00784 66.83064 141.41066</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">Si F O O C C C C C C C C C C C C C 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 H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">1.182266 -0.153544 -0.059058 0.016438 -0.712807 -0.348043 0.476457 -0.840834 -0.823345 -0.410298 -0.386353 0.024567 0.792105 -0.232415 0.241863 -0.980723 0.062510 -0.213034 -0.586675 -0.112373 0.230315 -0.017173 -0.679866 -0.414138 0.157414 0.066463 -0.202335 -0.276048 -0.118362 0.172399 0.168365 0.146243 0.130373 0.181000 0.161353 0.164547 0.180149 0.159865 0.173364 0.149968 0.149692 0.122865 0.132048 0.122552 0.149070 0.166776 0.121249 0.136792 0.169835 0.154837 0.148782 0.145387 0.152414 0.130361 0.151900 0.126074 0.123937 0.124828</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Si F O O C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">1.182266 -0.153544 -0.059058 0.016438 -0.372042 -0.071428 0.476457 -0.333934 -0.309968 -0.110637 -0.263488 0.156616 0.792105 -0.109863 0.390934 -0.980723 0.229286 -0.091785 -0.586675 0.024419 0.230315 0.307499 -0.233283 -0.414138 0.287775 0.218363 -0.076261 -0.152111 0.006466</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">4.23391310e-01 -1.65403936e-01 3.81767510e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.83992591e+02 2.19599843e+01 2.86147294e+02 -9.14262477e+00 3.99052548e+00 2.84606614e+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">-3.7635 -0.0013 -0.0010 -0.0006 1.4152 4.6875 9.3065 15.2347 24.3088</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">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|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="168">9.2407 15.2230 24.2651 34.5485 41.3413 58.5432 69.1675 75.3951 82.9274 88.2621 95.8597 113.5473 120.5160 135.4878 153.0561 157.7024 179.2310 180.6693 186.9904 199.8842 204.3146 219.0703 250.8826 256.2742 269.5613 285.8744 304.0147 313.4519 320.3574 341.7872 353.0665 392.0896 403.2366 417.1328 424.9773 426.0367 465.5891 468.8069 485.6815 508.6046 534.8874 540.6585 563.1373 592.0893 608.5593 632.7677 645.2187 655.6431 669.6800 679.6201 690.8669 703.8050 707.3086 721.1895 740.7073 753.3995 763.4067 771.2840 781.6006 788.6026 819.9776 828.1315 828.8515 836.4167 837.6013 843.1657 851.9257 853.6494 856.1145 870.5161 905.9241 917.8192 933.8153 938.5786 961.3001 965.2181 977.6787 978.1369 984.3048 994.6091 1006.2034 1014.2930 1028.4041 1044.5934 1062.7157 1070.6560 1103.9770 1126.7248 1135.2327 1136.7649 1143.8269 1147.0809 1164.3786 1174.3572 1176.7519 1185.3498 1194.8523 1215.3759 1229.5990 1237.3865 1269.4923 1276.8744 1286.2338 1288.7327 1296.9586 1303.0913 1307.2709 1310.0646 1317.2228 1329.0047 1331.8134 1340.8470 1352.8050 1373.6918 1381.4233 1403.5585 1430.2020 1436.5845 1451.7199 1454.5779 1459.2786 1460.7790 1466.2732 1472.6639 1483.9917 1486.2259 1497.1755 1503.2625 1505.0444 1518.0521 1520.6640 1535.6497 1537.6390 1594.0201 1627.4876 1629.6076 1634.7812 1637.2371 1650.1087 2996.4477 3002.7185 3007.8367 3017.6509 3019.0747 3021.8290 3032.5671 3033.7792 3043.8353 3058.6368 3085.0630 3086.2654 3087.5525 3092.7086 3094.0953 3102.1925 3110.4872 3152.4827 3154.2470 3162.7274 3167.1747 3170.4053 3185.5337 3186.5526 3193.9456 3195.5004 3201.2567 3207.8076 3209.3447</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">5.2249 5.0141 4.0518 4.8068 4.0540 4.8666 3.5488 4.8243 3.2690 4.1093 3.5360 2.3123 4.6054 3.4307 1.0733 2.0183 2.9837 2.0302 2.3901 2.3015 4.3956 2.8984 3.5570 1.2226 3.7436 3.7584 3.8652 5.5029 3.9004 5.1616 3.4931 3.4428 3.6960 2.9711 3.0539 3.0127 3.8810 4.1787 3.9844 2.9799 2.5755 4.2592 4.4382 3.5522 5.9980 6.1707 6.7391 3.4921 3.9674 3.6883 1.8168 2.2308 2.3349 3.4234 2.9641 2.5100 1.6573 1.4967 2.2965 4.4982 3.5203 1.3164 1.6094 1.8721 1.9071 1.4633 1.1884 1.7654 1.6110 2.0541 1.4375 2.0523 1.7365 2.6297 1.3094 1.3469 1.6960 1.6362 1.3580 1.2735 1.7959 5.8066 2.9233 2.0589 3.9050 3.1953 1.5113 3.0161 2.1811 2.3241 1.3924 1.4328 1.2964 1.2705 1.5318 1.1456 1.1967 1.2411 2.0672 3.6659 1.5552 3.7021 1.9707 1.2779 1.2784 2.5275 3.7512 1.4151 1.1032 2.7185 3.9154 1.4151 1.9190 1.4189 1.3780 1.2248 2.6405 1.3448 1.2659 2.0426 1.0630 1.0649 1.0594 1.0525 1.0423 2.2633 1.1043 1.0511 1.0826 1.5562 1.5860 1.8966 3.0864 5.9732 6.0484 6.8059 5.4170 6.4178 6.3655 1.0618 1.0628 1.0615 1.0350 1.0354 1.0682 1.1002 1.0349 1.0973 1.0999 1.0941 1.0998 1.0995 1.1006 1.1004 1.1012 1.1038 1.0878 1.0886 1.0858 1.0888 1.0895 1.0932 1.0926 1.0960 1.0940 1.0936 1.0909 1.0916</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0003 0.0007 0.0014 0.0034 0.0041 0.0098 0.0100 0.0162 0.0132 0.0189 0.0191 0.0176 0.0394 0.0371 0.0148 0.0296 0.0565 0.0390 0.0492 0.0542 0.1081 0.0820 0.1319 0.0473 0.1603 0.1810 0.2105 0.3186 0.2358 0.3553 0.2566 0.3118 0.3541 0.3046 0.3250 0.3222 0.4957 0.5411 0.5538 0.4542 0.4341 0.7335 0.8293 0.7337 1.3088 1.4557 1.6530 0.8845 1.0483 1.0037 0.5109 0.6511 0.6882 1.0491 0.9581 0.8394 0.5691 0.5246 0.8266 1.6482 1.3946 0.5319 0.6514 0.7717 0.7883 0.6129 0.5082 0.7580 0.6957 0.9171 0.6951 1.0186 0.8922 1.3649 0.7129 0.7393 0.9551 0.9223 0.7752 0.7423 1.0713 3.5196 1.8216 1.3237 2.5984 2.1581 1.0852 2.2560 1.6561 1.7695 1.0733 1.1107 1.0356 1.0323 1.2497 0.9483 1.0066 1.0801 1.8415 3.3071 1.4767 3.5562 1.9210 1.2505 1.2670 2.5287 3.7771 1.4310 1.1278 2.8290 4.0918 1.4990 2.0692 1.5776 1.5493 1.4216 3.1823 1.6353 1.5719 2.5462 1.3337 1.3388 1.3420 1.3449 1.3524 2.9456 1.4585 1.3994 1.4448 2.1130 2.1608 2.6351 4.2994 8.9422 9.4391 10.6488 8.5296 10.1358 10.2119 5.6173 5.6458 5.6583 5.5528 5.5605 5.7473 5.9612 5.6119 5.9896 6.0628 6.1356 6.1723 6.1753 6.2024 6.2070 6.2440 6.2921 6.3695 6.3813 6.3990 6.4349 6.4521 6.5363 6.5364 6.5874 6.5817 6.6030 6.6139 6.6243</array>
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               <bondArray/>
               <formula concise="C25H29FO2Si"/>
               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi" inline="InChI=1/25C.F.2O.Si.29H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;2;3;4;1;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/rA:58nSi0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2738,-1.0905,1.0492;-1.8995,4.054,-.4866;-1.849,-2.9741,-1.6172;-2.0305,1.3288,-.7575;3.4532,.7894,.8179;3.8853,1.3123,-.5661;1.6862,-1.7372,.2657;3.2201,-1.4256,2.9066;4.7608,-1.9577,.2744;2.8233,1.1774,-1.6786;1.6664,-2.3662,-.9933;.4485,-1.5534,.8957;1.5502,1.9449,-1.392;.482,-2.7682,-1.594;-.7555,-1.9502,.3141;-.7418,-2.5577,-.9451;.3354,1.2809,-1.2025;1.5699,3.3409,-1.2843;-.8244,1.9873,-.8999;.4155,4.0597,-.9852;-.7718,3.3736,-.7902;-3.1383,-2.7295,-1.0413;-4.1771,-3.2302,-2.025;-2.4897,1.0552,.5137;-3.8031,.5934,.6011;-1.7023,1.1759,1.6574;-4.3218,.229,1.8392;-2.237,.8113,2.8926;-3.5411,.3312,2.9924;2.5117,1.267,1.1163;4.1948,1.1124,1.5602;4.794,.7945,-.893;4.1606,2.37,-.4796;3.0934,-2.4927,3.1098;4.1445,-1.0946,3.39;2.3906,-.8958,3.3847;4.7062,-3.0405,.4194;4.8303,-1.7683,-.8008;5.6912,-1.6041,.7295;3.2584,1.5423,-2.616;2.5784,.125,-1.8376;2.5956,-2.543,-1.5261;.3973,-1.07,1.8662;.4749,-3.2449,-2.5672;-1.6824,-1.7584,.8364;.2712,.2028,-1.2751;2.4995,3.8784,-1.436;.4192,5.1396,-.9029;-3.2569,-1.6579,-.8526;-3.2186,-3.2554,-.0817;-4.0486,-4.2987,-2.2116;-5.1809,-3.0655,-1.624;-4.0909,-2.6998,-2.9759;-4.3955,.5312,-.3036;-.6844,1.5342,1.5801;-5.3425,-.131,1.9038;-1.6225,.9015,3.7815;-3.9479,.0475,3.9556;</scalar>
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                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=1/99</scalar>
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               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Wavefunction Silafluofen CONF20 gas</scalar>
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                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">28 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
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         <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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">820</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1290</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">849</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">109</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3016.1961026949</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0699192303</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H29FO2Si</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1788874 0.1353510 0.1044303</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 820 RedAO= T EigKep= 1.07D-06 NBF= 820</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 816 1.00D-06 EigRej= 8.16D-07 NBFU= 816</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= 5 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= 845 844 845 845 845 MxSgAt= 58 MxSgA2= 58.</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="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">-1510.35487869345</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.35487869327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000182</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">-1510.35487869</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.504550885631e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.565676602026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.534644654237e+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">NGot= 11324620800 LenX= 11323162897 LenY= 11322441247</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1134S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  6 10:21:34 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-66.08001 -24.69358 -19.17143 -19.15318 -10.26400 -10.24648 -10.24452 -10.23719 -10.22771 -10.19075 -10.18973 -10.18619 -10.18615 -10.18572 -10.18238 -10.18144 -10.18072 -10.17874 -10.17836 -10.17819 -10.17551 -10.17517 -10.17228 -10.17164 -10.16811 -10.15757 -10.15179 -10.14811 -10.14640 -5.25318 -3.61142 -3.61127 -3.61089 -1.23269 -1.09119 -1.06927 -0.87941 -0.86373 -0.85513 -0.80558 -0.78181 -0.77781 -0.76052 -0.75620 -0.75136 -0.73861 -0.72979 -0.70551 -0.68396 -0.68176 -0.65176 -0.64676 -0.62976 -0.62241 -0.60876 -0.60696 -0.58709 -0.57664 -0.56074 -0.54423 -0.53854 -0.51718 -0.50663 -0.49519 -0.48967 -0.48741 -0.47791 -0.47386 -0.47204 -0.45636 -0.45227 -0.45086 -0.44933 -0.44173 -0.43617 -0.43124 -0.42670 -0.42021 -0.41651 -0.41167 -0.40743 -0.40538 -0.40391 -0.40250 -0.39406 -0.39217 -0.39147 -0.38663 -0.37719 -0.37278 -0.37102 -0.36620 -0.36106 -0.35489 -0.35394 -0.34713 -0.34225 -0.33338 -0.32950 -0.32374 -0.30487 -0.30055 -0.28658 -0.26948 -0.26513 -0.25845 -0.24834 -0.23767 -0.22546</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="707">-0.03118 -0.02515 -0.01925 -0.01622 -0.01066 -0.01029 -0.00860 -0.00109 0.00416 0.00621 0.01552 0.01744 0.02201 0.02540 0.03102 0.03231 0.03463 0.03494 0.04092 0.04383 0.04726 0.05328 0.05659 0.05805 0.06076 0.06193 0.06598 0.07163 0.07213 0.07371 0.07736 0.08024 0.08241 0.08640 0.08863 0.09155 0.09358 0.09492 0.09793 0.09931 0.10384 0.10469 0.10824 0.10955 0.11054 0.11479 0.11564 0.11953 0.12145 0.12377 0.12600 0.12925 0.13040 0.13224 0.13689 0.13887 0.14007 0.14137 0.14305 0.14575 0.14783 0.14945 0.15236 0.15477 0.15536 0.15745 0.15903 0.16225 0.16589 0.16706 0.16768 0.17230 0.17448 0.17834 0.18024 0.18088 0.18335 0.18549 0.18814 0.19078 0.19243 0.19398 0.19547 0.19697 0.19796 0.20237 0.20400 0.20438 0.20524 0.20843 0.21021 0.21179 0.21332 0.21560 0.21911 0.22070 0.22295 0.22410 0.22542 0.22765 0.23021 0.23219 0.23332 0.23595 0.23913 0.24210 0.24433 0.24614 0.24701 0.24803 0.25008 0.25269 0.25412 0.25655 0.25980 0.26137 0.26294 0.26586 0.26784 0.27032 0.27241 0.27500 0.27718 0.27843 0.28206 0.28290 0.28810 0.28901 0.29061 0.29558 0.29834 0.29936 0.30651 0.30901 0.31132 0.31310 0.31503 0.31959 0.32216 0.32529 0.32820 0.33132 0.33276 0.33470 0.33659 0.34218 0.34325 0.34906 0.35167 0.35541 0.35631 0.35904 0.36526 0.36547 0.36604 0.36979 0.37791 0.38235 0.38378 0.38510 0.39243 0.39637 0.40284 0.40410 0.41090 0.41376 0.41759 0.42046 0.42527 0.43327 0.43755 0.44911 0.45227 0.45350 0.45599 0.46174 0.47235 0.47797 0.48023 0.49999 0.50482 0.50660 0.50902 0.51411 0.51973 0.52046 0.52688 0.52880 0.53637 0.53856 0.54348 0.54726 0.55079 0.55350 0.56062 0.56110 0.56487 0.56999 0.57122 0.57881 0.58009 0.58582 0.58773 0.59246 0.59566 0.60241 0.60539 0.60951 0.61405 0.61575 0.62024 0.62094 0.62466 0.62690 0.62990 0.63938 0.64442 0.64750 0.64915 0.64975 0.65731 0.66237 0.66302 0.67248 0.67478 0.67919 0.68056 0.68267 0.68638 0.69059 0.69175 0.69537 0.69816 0.69903 0.70228 0.70630 0.71153 0.71589 0.72082 0.72248 0.72757 0.72857 0.73247 0.73566 0.73924 0.74292 0.74490 0.74768 0.75114 0.75683 0.76286 0.76313 0.76975 0.77268 0.77755 0.77877 0.78572 0.78776 0.79290 0.79505 0.79923 0.80503 0.80676 0.81592 0.81925 0.82179 0.82457 0.83235 0.83460 0.83588 0.84580 0.85110 0.85380 0.85667 0.85991 0.86469 0.86587 0.87710 0.88401 0.88804 0.89186 0.89681 0.90092 0.91484 0.92021 0.92162 0.93052 0.93271 0.94262 0.95129 0.95593 0.96300 0.96743 0.97367 0.97879 0.98377 0.99266 0.99913 1.00426 1.00842 1.01313 1.01632 1.02178 1.02975 1.03127 1.03801 1.03843 1.04773 1.05352 1.05588 1.06471 1.06898 1.08660 1.09092 1.09584 1.09782 1.10326 1.10478 1.11147 1.11432 1.12316 1.13122 1.13586 1.14428 1.15149 1.15667 1.16475 1.16956 1.17400 1.18354 1.18802 1.18932 1.19183 1.20417 1.21998 1.23863 1.24641 1.25793 1.26308 1.27480 1.28596 1.29436 1.30885 1.30969 1.32485 1.32977 1.34069 1.35601 1.36128 1.37544 1.38096 1.40467 1.41644 1.43139 1.44994 1.45617 1.46051 1.46341 1.47581 1.48602 1.48971 1.50126 1.50473 1.50798 1.51321 1.52524 1.52794 1.53496 1.53699 1.54117 1.54322 1.54940 1.55553 1.56005 1.56471 1.56640 1.57090 1.57396 1.57541 1.58174 1.58638 1.58930 1.59307 1.59438 1.60162 1.60426 1.60960 1.61203 1.61495 1.62097 1.62218 1.62905 1.63073 1.63698 1.64212 1.65321 1.65498 1.65871 1.66473 1.67127 1.67672 1.68210 1.68798 1.69071 1.69646 1.70250 1.70509 1.71076 1.71620 1.72582 1.73186 1.73550 1.74361 1.74817 1.75001 1.75374 1.75874 1.76184 1.76798 1.77615 1.78048 1.78770 1.79003 1.80043 1.80671 1.80885 1.81525 1.82049 1.82294 1.83532 1.84075 1.84757 1.85506 1.85942 1.87496 1.88020 1.88518 1.90363 1.90768 1.91766 1.92483 1.92598 1.92980 1.93209 1.93743 1.94680 1.95273 1.95366 1.96174 1.96465 1.96917 1.97090 1.97491 1.99115 1.99824 2.00904 2.01664 2.02441 2.02873 2.04147 2.04764 2.04988 2.05707 2.06689 2.07287 2.08284 2.08802 2.09383 2.09721 2.09940 2.10534 2.12113 2.12572 2.13461 2.14071 2.14551 2.15943 2.17062 2.18010 2.19473 2.19891 2.21190 2.21865 2.22271 2.23242 2.23510 2.24173 2.26549 2.27077 2.27294 2.28104 2.29712 2.30920 2.31528 2.32894 2.33323 2.33762 2.34664 2.35138 2.35390 2.35921 2.37038 2.38067 2.40880 2.42180 2.43424 2.43962 2.44734 2.46394 2.47118 2.47653 2.48758 2.49695 2.49919 2.50365 2.51595 2.53319 2.54115 2.54510 2.55694 2.56105 2.56958 2.57385 2.58106 2.58987 2.59258 2.59789 2.60816 2.62222 2.63920 2.64647 2.64966 2.65092 2.65463 2.66528 2.66928 2.67708 2.68431 2.69017 2.69573 2.70507 2.70780 2.71189 2.72419 2.72853 2.74120 2.74608 2.75240 2.75719 2.76299 2.76723 2.76775 2.78210 2.78987 2.79342 2.80087 2.80403 2.81278 2.81475 2.82142 2.83173 2.83929 2.84077 2.85177 2.85923 2.85973 2.87257 2.87359 2.87991 2.88730 2.89632 2.90679 2.91842 2.92842 2.93337 2.94177 2.94910 2.95881 2.96546 2.97426 2.97631 2.98757 2.99158 3.00350 3.02929 3.03570 3.06988 3.07086 3.08110 3.10409 3.10542 3.11965 3.12080 3.12618 3.14342 3.15467 3.15994 3.18937 3.19350 3.20844 3.22057 3.23305 3.25400 3.26657 3.29786 3.30905 3.31885 3.33094 3.34110 3.34939 3.37499 3.39161 3.40102 3.41383 3.42450 3.44804 3.46456 3.50146 3.53631 3.55264 3.56162 3.57317 3.60760 3.64183 3.65900 3.68641 3.71098 3.74607 3.74867 3.75660 3.76616 3.78235 3.79199 3.79747 3.80180 3.81188 3.81297 3.82010 3.85047 3.86214 3.87370 3.91546 3.98659 3.99563 4.02191 4.03186 4.07412 4.08381 4.09168 4.11916 4.14077 4.16813 4.17836 4.18631 4.19280 4.19477 4.23245 4.26033 4.27815 4.30495 4.36652 4.84570 4.85021 4.85534 4.89555 5.07959 5.20992 5.41613 5.48340 5.81389 5.90112 5.94511 6.37136 6.48718 6.77707 11.58325 11.61118 11.63072 23.57991 23.66317 23.67310 23.85234 23.87542 23.92458 23.93900 23.95104 23.96123 23.96403 23.97004 23.97842 23.98041 23.98558 23.99617 23.99755 24.05414 24.06023 24.07650 24.09808 24.10106 24.11204 24.18260 24.18854 24.19500 49.98576 50.00784 66.83064 141.41066</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">Si F O O C C C C C C C C C C C C C 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 H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">1.182266 -0.153544 -0.059058 0.016438 -0.712807 -0.348043 0.476457 -0.840834 -0.823345 -0.410298 -0.386353 0.024567 0.792105 -0.232415 0.241863 -0.980723 0.062510 -0.213034 -0.586675 -0.112373 0.230315 -0.017173 -0.679866 -0.414138 0.157414 0.066463 -0.202335 -0.276049 -0.118362 0.172399 0.168365 0.146243 0.130373 0.181000 0.161353 0.164547 0.180149 0.159865 0.173364 0.149968 0.149692 0.122865 0.132048 0.122552 0.149070 0.166776 0.121249 0.136792 0.169835 0.154837 0.148782 0.145387 0.152414 0.130361 0.151900 0.126074 0.123937 0.124828</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0762 -0.4204 0.9704</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5088</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.1210 -187.3875 -179.8973</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.3590 -4.1195 -0.3482</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.3476 -8.9189 -1.4287 13.3590 -4.1195 -0.3482</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.6761 40.5358 4.0663 22.0141 -29.5639 -5.7592 -11.6039 3.8293 -15.4276 1.5339</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7900.1525 -5188.7849 -2615.6721 177.7100 34.7918 151.8690 -39.9722 -42.1019 41.0456 -2274.9763 -1764.6721 -1351.9939 -17.4150 -2.9073 3.4343</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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            </module>
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      </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 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
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         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               </parameter>
               <parameter dictRef="g:keyword">
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               </parameter>
               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                      id="mol.l202.orient"
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               </atomArray>
               <bondArray/>
               <formula concise="C25H29FO2Si"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.3502031999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.F.2O.Si.29H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;2;3;4;1;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/rA:58nSi0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2738,-1.0905,1.0492;-1.8995,4.054,-.4866;-1.849,-2.9741,-1.6172;-2.0305,1.3288,-.7575;3.4532,.7894,.8179;3.8853,1.3123,-.5661;1.6862,-1.7372,.2657;3.2201,-1.4256,2.9066;4.7608,-1.9577,.2744;2.8233,1.1774,-1.6786;1.6664,-2.3662,-.9933;.4485,-1.5534,.8957;1.5502,1.9449,-1.392;.482,-2.7682,-1.594;-.7555,-1.9502,.3141;-.7418,-2.5577,-.9451;.3354,1.2809,-1.2025;1.5699,3.3409,-1.2843;-.8244,1.9873,-.8999;.4155,4.0597,-.9852;-.7718,3.3736,-.7902;-3.1383,-2.7295,-1.0413;-4.1771,-3.2302,-2.025;-2.4897,1.0552,.5137;-3.8031,.5934,.6011;-1.7023,1.1759,1.6574;-4.3218,.229,1.8392;-2.237,.8113,2.8926;-3.5411,.3312,2.9924;2.5117,1.267,1.1163;4.1948,1.1124,1.5602;4.794,.7945,-.893;4.1606,2.37,-.4796;3.0934,-2.4927,3.1098;4.1445,-1.0946,3.39;2.3906,-.8958,3.3847;4.7062,-3.0405,.4194;4.8303,-1.7683,-.8008;5.6912,-1.6041,.7295;3.2584,1.5423,-2.616;2.5784,.125,-1.8376;2.5956,-2.543,-1.5261;.3973,-1.07,1.8662;.4749,-3.2449,-2.5672;-1.6824,-1.7584,.8364;.2712,.2028,-1.2751;2.4995,3.8784,-1.436;.4192,5.1396,-.9029;-3.2569,-1.6579,-.8526;-3.2186,-3.2554,-.0817;-4.0486,-4.2987,-2.2116;-5.1809,-3.0655,-1.624;-4.0909,-2.6998,-2.9759;-4.3955,.5312,-.3036;-.6844,1.5342,1.5801;-5.3425,-.131,1.9038;-1.6225,.9015,3.7815;-3.9479,.0475,3.9556;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=2,108=10/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/41=10,42=1,48=1,70=2/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Electronic spectrum Silafluofen CONF20 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">28 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">27.9769284 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="58">0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">12.2500000 6.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">849</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">820</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">820</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1290</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">849</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">109</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3016.1961026949</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0699192303</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H29FO2Si</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1788874 0.1353510 0.1044303</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 820 RedAO= T EigKep= 1.07D-06 NBF= 820</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 816 1.00D-06 EigRej= 8.16D-07 NBFU= 816</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= 5 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= 845 844 845 845 845 MxSgAt= 58 MxSgA2= 58.</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="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">-1510.35487869345</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.35487869312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000329</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">-1510.35487869</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.504550885631e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.565676602027e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.534644654237e+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">NGot= 11324620800 LenX= 11323162897 LenY= 11322441247</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l914">
                  <module cmlx:templateRef="l914_excitations">
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.7120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">263.12</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.67433</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12081</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1510.18171455</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.8612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">255.05</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">106</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12929</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13845</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.44579</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.45285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.8994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">253.06</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.64398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">4</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.9125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">252.38</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10555</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.52174</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.41563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">5</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">244.95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">105</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10085</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11630</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63955</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">6</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.1328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">241.55</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">105</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12246</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.35483</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.22948</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17049</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.47500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">7</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.1580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">240.37</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">105</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10749</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">105</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12847</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.33554</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.20586</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10050</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12106</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.50442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">8</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.2752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">235.03</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.17092</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.22268</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.49580</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.38944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">9</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.3221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">232.96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14263</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10459</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.44326</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.41554</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.27670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">10</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.3347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">232.41</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.57044</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24099</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.20511</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10334</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT44858.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  6 11:56:36 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-66.08001 -24.69358 -19.17143 -19.15318 -10.26400 -10.24648 -10.24452 -10.23719 -10.22771 -10.19075 -10.18973 -10.18619 -10.18615 -10.18572 -10.18238 -10.18144 -10.18072 -10.17874 -10.17836 -10.17819 -10.17551 -10.17517 -10.17228 -10.17164 -10.16811 -10.15757 -10.15179 -10.14811 -10.14640 -5.25318 -3.61142 -3.61127 -3.61089 -1.23269 -1.09119 -1.06927 -0.87941 -0.86373 -0.85513 -0.80558 -0.78181 -0.77781 -0.76052 -0.75620 -0.75136 -0.73861 -0.72979 -0.70551 -0.68396 -0.68176 -0.65176 -0.64676 -0.62976 -0.62241 -0.60876 -0.60696 -0.58709 -0.57664 -0.56074 -0.54423 -0.53854 -0.51718 -0.50663 -0.49519 -0.48967 -0.48741 -0.47791 -0.47386 -0.47204 -0.45636 -0.45227 -0.45086 -0.44933 -0.44173 -0.43617 -0.43124 -0.42670 -0.42021 -0.41651 -0.41167 -0.40743 -0.40538 -0.40391 -0.40250 -0.39406 -0.39217 -0.39147 -0.38663 -0.37719 -0.37278 -0.37102 -0.36620 -0.36106 -0.35489 -0.35394 -0.34713 -0.34225 -0.33338 -0.32950 -0.32374 -0.30487 -0.30055 -0.28658 -0.26948 -0.26513 -0.25845 -0.24834 -0.23767 -0.22546</array>
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3.41383 3.42450 3.44804 3.46456 3.50146 3.53631 3.55264 3.56162 3.57317 3.60760 3.64183 3.65900 3.68641 3.71098 3.74607 3.74867 3.75660 3.76616 3.78235 3.79199 3.79747 3.80180 3.81188 3.81297 3.82010 3.85047 3.86214 3.87370 3.91546 3.98659 3.99563 4.02191 4.03186 4.07412 4.08381 4.09168 4.11916 4.14077 4.16813 4.17836 4.18631 4.19280 4.19477 4.23245 4.26033 4.27815 4.30495 4.36652 4.84570 4.85021 4.85534 4.89555 5.07959 5.20992 5.41613 5.48340 5.81389 5.90112 5.94511 6.37136 6.48718 6.77707 11.58325 11.61118 11.63072 23.57991 23.66317 23.67310 23.85234 23.87542 23.92458 23.93900 23.95104 23.96123 23.96403 23.97004 23.97842 23.98041 23.98558 23.99617 23.99755 24.05414 24.06023 24.07650 24.09808 24.10106 24.11204 24.18260 24.18854 24.19500 49.98576 50.00784 66.83064 141.41066</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">Si F O O C C C C C C C C C C C C C 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 H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">1.182266 -0.153544 -0.059058 0.016438 -0.712807 -0.348043 0.476457 -0.840834 -0.823345 -0.410298 -0.386353 0.024567 0.792105 -0.232415 0.241863 -0.980722 0.062510 -0.213034 -0.586675 -0.112373 0.230315 -0.017173 -0.679866 -0.414138 0.157414 0.066463 -0.202335 -0.276048 -0.118362 0.172399 0.168365 0.146243 0.130373 0.181000 0.161353 0.164547 0.180149 0.159865 0.173364 0.149968 0.149692 0.122865 0.132048 0.122552 0.149070 0.166776 0.121249 0.136792 0.169835 0.154837 0.148782 0.145387 0.152414 0.130361 0.151900 0.126074 0.123937 0.124828</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0762 -0.4204 0.9704</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5088</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.1210 -187.3875 -179.8973</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.3590 -4.1195 -0.3482</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.3476 -8.9189 -1.4287 13.3590 -4.1195 -0.3482</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.6761 40.5358 4.0663 22.0141 -29.5639 -5.7592 -11.6039 3.8293 -15.4276 1.5339</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7900.1525 -5188.7849 -2615.6721 177.7100 34.7918 151.8690 -39.9722 -42.1019 41.0456 -2274.9763 -1764.6721 -1351.9939 -17.4150 -2.9073 3.4343</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="109">(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-FUENTE</scalar>
                           <formula concise="C 25.0 H 29.0 F 1.0 O 2.0 Si 1.0" formalCharge="0">
                              <atomArray count="25.0 29.0 1.0 2.0 1.0" elementType="C H F O Si"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-09-06T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum Silafluofen CONF20 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1510.3548787</scalar>
                           <scalar dataType="xsd:string">RMSD=5.897e-10</scalar>
                           <scalar dataType="xsd:string">PG=C01[X(C25H29F1O2Si1)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="Si" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.3643927239</scalar>
                           <scalar dataType="xsd:string">1.3501417864</scalar>
                           <scalar dataType="xsd:string">0.6383495311</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.9093071903</scalar>
                           <scalar dataType="xsd:string">-3.9192177954</scalar>
                           <scalar dataType="xsd:string">0.5377069456</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.893045849</scalar>
                           <scalar dataType="xsd:string">2.6963995617</scalar>
                           <scalar dataType="xsd:string">-2.0907176155</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.0439156219</scalar>
                           <scalar dataType="xsd:string">-1.3152783495</scalar>
                           <scalar dataType="xsd:string">-0.3100776538</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5224239635</scalar>
                           <scalar dataType="xsd:string">-0.5380660784</scalar>
                           <scalar dataType="xsd:string">0.8107384208</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.8733236498</scalar>
                           <scalar dataType="xsd:string">-1.3548594355</scalar>
                           <scalar dataType="xsd:string">-0.4483860409</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.7377408251</scalar>
                           <scalar dataType="xsd:string">1.8379951152</scalar>
                           <scalar dataType="xsd:string">-0.1793566054</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.4172948113</scalar>
                           <scalar dataType="xsd:string">2.0797520941</scalar>
                           <scalar dataType="xsd:string">2.378969087</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.8088318357</scalar>
                           <scalar dataType="xsd:string">2.0047588728</scalar>
                           <scalar dataType="xsd:string">-0.3856737034</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.7506807156</scalar>
                           <scalar dataType="xsd:string">-1.4462908456</scalar>
                           <scalar dataType="xsd:string">-1.5042777817</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.6494623364</scalar>
                           <scalar dataType="xsd:string">2.1801688819</scalar>
                           <scalar dataType="xsd:string">-1.5417685698</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.5369566097</scalar>
                           <scalar dataType="xsd:string">1.8151166577</scalar>
                           <scalar dataType="xsd:string">0.5417877799</scalar>
                        </list>
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                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.4925474978</scalar>
                           <scalar dataType="xsd:string">-2.1126870618</scalar>
                           <scalar dataType="xsd:string">-0.9894134879</scalar>
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                           <scalar dataType="xsd:string">2.4621895654</scalar>
                           <scalar dataType="xsd:string">-2.1500935852</scalar>
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                           <atom elementType="C" id="a15"/>
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                           <scalar dataType="xsd:string">0.6964109051</scalar>
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                           <scalar dataType="xsd:string">-0.0457238226</scalar>
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                           <atom elementType="C" id="a16"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.7513981175</scalar>
                           <scalar dataType="xsd:string">2.4170373129</scalar>
                           <scalar dataType="xsd:string">-1.4055570926</scalar>
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                           <scalar dataType="xsd:string">-0.293288497</scalar>
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                           <scalar dataType="xsd:string">-0.8826468028</scalar>
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                           <atom elementType="C" id="a18"/>
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                           <scalar dataType="xsd:string">-3.4524731681</scalar>
                           <scalar dataType="xsd:string">-0.5827929743</scalar>
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                           <atom elementType="C" id="a19"/>
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                           <scalar dataType="xsd:string">0.8506058336</scalar>
                           <scalar dataType="xsd:string">-2.0087170241</scalar>
                           <scalar dataType="xsd:string">-0.3715908181</scalar>
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                           <atom elementType="C" id="a20"/>
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                           <scalar dataType="xsd:string">-0.3737227803</scalar>
                           <scalar dataType="xsd:string">-4.0705390734</scalar>
                           <scalar dataType="xsd:string">-0.0727351434</scalar>
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                        <list type="molecule">
                           <atom elementType="C" id="a21"/>
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                           <scalar dataType="xsd:string">0.7977230044</scalar>
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                           <scalar dataType="xsd:string">0.0330494727</scalar>
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:run.date">
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                        x3="4.160558"
                        y3="2.369979"
                        z3="-0.479643">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="3.093366"
                        y3="-2.492739"
                        z3="3.109837">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="4.144499"
                        y3="-1.094646"
                        z3="3.38999">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="2.390616"
                        y3="-0.89577"
                        z3="3.384652">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="4.706227"
                        y3="-3.040494"
                        z3="0.41942">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="4.830314"
                        y3="-1.76826"
                        z3="-0.800753">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="5.691188"
                        y3="-1.604115"
                        z3="0.729537">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="3.258403"
                        y3="1.542261"
                        z3="-2.616044">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="2.578407"
                        y3="0.12498"
                        z3="-1.8376">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="2.595558"
                        y3="-2.542971"
                        z3="-1.526128">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="0.397305"
                        y3="-1.070036"
                        z3="1.8662">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="0.474944"
                        y3="-3.244866"
                        z3="-2.567191">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.68235"
                        y3="-1.758379"
                        z3="0.836415">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="0.271192"
                        y3="0.202757"
                        z3="-1.275085">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="2.499527"
                        y3="3.878375"
                        z3="-1.436029">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="0.419239"
                        y3="5.139611"
                        z3="-0.902894">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.256883"
                        y3="-1.657919"
                        z3="-0.852621">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.218617"
                        y3="-3.255368"
                        z3="-0.081668">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.048628"
                        y3="-4.298666"
                        z3="-2.211619">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.18085"
                        y3="-3.065475"
                        z3="-1.624018">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.090872"
                        y3="-2.699819"
                        z3="-2.97589">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.395503"
                        y3="0.531197"
                        z3="-0.303604">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.684361"
                        y3="1.534151"
                        z3="1.580125">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.342476"
                        y3="-0.130976"
                        z3="1.9038">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.622484"
                        y3="0.901523"
                        z3="3.781509">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.947874"
                        y3="0.047532"
                        z3="3.955611">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H29FO2Si"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.3502031999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.F.2O.Si.29H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;2;3;4;1;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/rA:58nSi0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2738,-1.0905,1.0492;-1.8995,4.054,-.4866;-1.849,-2.9741,-1.6172;-2.0305,1.3288,-.7575;3.4532,.7894,.8179;3.8853,1.3123,-.5661;1.6862,-1.7372,.2657;3.2201,-1.4256,2.9066;4.7608,-1.9577,.2744;2.8233,1.1774,-1.6786;1.6664,-2.3662,-.9933;.4485,-1.5534,.8957;1.5502,1.9449,-1.392;.482,-2.7682,-1.594;-.7555,-1.9502,.3141;-.7418,-2.5577,-.9451;.3354,1.2809,-1.2025;1.5699,3.3409,-1.2843;-.8244,1.9873,-.8999;.4155,4.0597,-.9852;-.7718,3.3736,-.7902;-3.1383,-2.7295,-1.0413;-4.1771,-3.2302,-2.025;-2.4897,1.0552,.5137;-3.8031,.5934,.6011;-1.7023,1.1759,1.6574;-4.3218,.229,1.8392;-2.237,.8113,2.8926;-3.5411,.3312,2.9924;2.5117,1.267,1.1163;4.1948,1.1124,1.5602;4.794,.7945,-.893;4.1606,2.37,-.4796;3.0934,-2.4927,3.1098;4.1445,-1.0946,3.39;2.3906,-.8958,3.3847;4.7062,-3.0405,.4194;4.8303,-1.7683,-.8008;5.6912,-1.6041,.7295;3.2584,1.5423,-2.616;2.5784,.125,-1.8376;2.5956,-2.543,-1.5261;.3973,-1.07,1.8662;.4749,-3.2449,-2.5672;-1.6824,-1.7584,.8364;.2712,.2028,-1.2751;2.4995,3.8784,-1.436;.4192,5.1396,-.9029;-3.2569,-1.6579,-.8526;-3.2186,-3.2554,-.0817;-4.0486,-4.2987,-2.2116;-5.1809,-3.0655,-1.624;-4.0909,-2.6998,-2.9759;-4.3955,.5312,-.3036;-.6844,1.5342,1.5801;-5.3425,-.131,1.9038;-1.6225,.9015,3.7815;-3.9479,.0475,3.9556;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Single Point Silafluofen CONF20 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">28 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">27.9769284 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="58">0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">12.2500000 6.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(3df,2p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1574</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1400</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1400</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2015</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1574</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">109</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3016.1961026949</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0699192303</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H29FO2Si</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1788874 0.1353510 0.1044303</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1400 RedAO= T EigKep= 1.08D-06 NBF= 1400</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1391 1.00D-06 EigRej= 8.98D-07 NBFU= 1391</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= 5 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= 1540 1540 1540 1540 1540 MxSgAt= 58 MxSgA2= 58.</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="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">-1510.36246915548</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.44563029392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083161138441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.44562259955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007694367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.44597109396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348494403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.44601841751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047323555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.44602736159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008944083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.44602806463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000703039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.44602813648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.44602814067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.44602814139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.44602814141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.44602814143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1510.44602814</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.504198417025e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.565846831173e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.535076202542e+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">NGot= 11324620800 LenX= 11319638701 LenY= 11317159651</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT39665.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  6 13:19:58 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-66.07645 -24.69362 -19.17105 -19.15355 -10.26122 -10.24441 -10.24179 -10.23541 -10.22587 -10.18880 -10.18737 -10.18439 -10.18437 -10.18350 -10.18018 -10.17951 -10.17889 -10.17715 -10.17651 -10.17650 -10.17372 -10.17350 -10.17053 -10.17006 -10.16692 -10.15565 -10.14988 -10.14601 -10.14427 -5.24833 -3.60665 -3.60651 -3.60615 -1.22992 -1.08801 -1.06682 -0.87679 -0.86146 -0.85307 -0.80372 -0.78034 -0.77539 -0.75859 -0.75425 -0.74964 -0.73656 -0.72815 -0.70398 -0.68268 -0.68039 -0.64943 -0.64540 -0.62775 -0.62062 -0.60708 -0.60532 -0.58574 -0.57494 -0.55909 -0.54266 -0.53675 -0.51530 -0.50487 -0.49317 -0.48893 -0.48662 -0.47628 -0.47227 -0.47142 -0.45504 -0.45070 -0.44944 -0.44771 -0.44032 -0.43449 -0.42984 -0.42536 -0.41941 -0.41555 -0.41076 -0.40664 -0.40503 -0.40353 -0.40157 -0.39334 -0.39158 -0.39069 -0.38553 -0.37573 -0.37142 -0.37001 -0.36568 -0.36021 -0.35366 -0.35283 -0.34614 -0.34128 -0.33236 -0.32889 -0.32341 -0.30364 -0.29905 -0.28538 -0.26901 -0.26436 -0.25810 -0.24736 -0.23712 -0.22542</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1282">-0.03120 -0.02474 -0.01953 -0.01586 -0.01087 -0.01061 -0.00861 -0.00164 0.00361 0.00525 0.01469 0.01604 0.02060 0.02420 0.02963 0.03083 0.03364 0.03398 0.03966 0.04260 0.04595 0.05210 0.05485 0.05654 0.05930 0.06092 0.06473 0.07006 0.07093 0.07221 0.07557 0.07840 0.08058 0.08520 0.08727 0.08912 0.09179 0.09270 0.09555 0.09711 0.10165 0.10237 0.10579 0.10869 0.10916 0.11273 0.11403 0.11689 0.11998 0.12121 0.12451 0.12583 0.12892 0.13016 0.13371 0.13620 0.13672 0.13973 0.14017 0.14244 0.14540 0.14701 0.14886 0.15058 0.15312 0.15410 0.15657 0.15873 0.16176 0.16324 0.16439 0.16846 0.17132 0.17447 0.17518 0.17641 0.17921 0.18062 0.18488 0.18535 0.18739 0.18962 0.18990 0.19196 0.19413 0.19590 0.19771 0.19932 0.20004 0.20291 0.20553 0.20644 0.20834 0.21040 0.21353 0.21479 0.21604 0.21696 0.22029 0.22090 0.22382 0.22623 0.22682 0.22854 0.23238 0.23662 0.23684 0.23832 0.24037 0.24172 0.24376 0.24513 0.24758 0.25022 0.25211 0.25377 0.25494 0.25696 0.25914 0.26064 0.26332 0.26524 0.27054 0.27141 0.27323 0.27523 0.28056 0.28087 0.28383 0.28610 0.28863 0.29204 0.29740 0.29981 0.30149 0.30166 0.30473 0.30948 0.31070 0.31374 0.31556 0.31662 0.31994 0.32194 0.32568 0.32910 0.32981 0.33245 0.33388 0.33793 0.34116 0.34239 0.34577 0.34842 0.35157 0.35400 0.35498 0.35704 0.36082 0.36382 0.36403 0.36989 0.37196 0.37778 0.37948 0.38218 0.38555 0.38742 0.39256 0.39565 0.39837 0.40043 0.40324 0.40596 0.40884 0.41097 0.41410 0.41645 0.41919 0.42067 0.42526 0.42928 0.43285 0.43522 0.43978 0.44078 0.44150 0.44500 0.44578 0.44856 0.45295 0.45812 0.45976 0.46187 0.46624 0.46871 0.47204 0.47313 0.47664 0.48182 0.48189 0.48766 0.48969 0.49129 0.49599 0.50289 0.50315 0.50482 0.50733 0.50980 0.51443 0.51716 0.51934 0.52291 0.52542 0.52721 0.53107 0.53285 0.53464 0.53785 0.54040 0.54442 0.54675 0.54732 0.54891 0.55269 0.55539 0.55716 0.55952 0.56316 0.56560 0.56779 0.56930 0.57339 0.57527 0.57557 0.57823 0.58145 0.58234 0.58659 0.58866 0.59122 0.59250 0.59371 0.59623 0.59959 0.60332 0.60450 0.60642 0.61003 0.61227 0.61358 0.61425 0.61829 0.62261 0.62385 0.62522 0.62933 0.63243 0.64005 0.64081 0.64604 0.64762 0.65150 0.65463 0.65952 0.66027 0.66417 0.66783 0.67022 0.67225 0.67576 0.67884 0.68589 0.68846 0.68942 0.69388 0.69830 0.69877 0.70284 0.70426 0.70697 0.71024 0.71233 0.71350 0.71768 0.71914 0.72322 0.72698 0.72874 0.73169 0.73490 0.73610 0.73889 0.74113 0.74462 0.74544 0.74977 0.75527 0.75557 0.75903 0.76273 0.76510 0.76970 0.77402 0.77864 0.78228 0.78492 0.78906 0.79277 0.79844 0.80100 0.80374 0.81007 0.81262 0.81447 0.82368 0.82836 0.83100 0.83349 0.83879 0.84188 0.84654 0.85020 0.85070 0.85258 0.86048 0.86213 0.86370 0.86624 0.86912 0.87623 0.87741 0.88179 0.88524 0.88723 0.89201 0.89925 0.90700 0.90828 0.91082 0.91404 0.91751 0.92049 0.92739 0.93164 0.93381 0.93961 0.94362 0.94722 0.95143 0.95429 0.95934 0.96171 0.96664 0.97045 0.97387 0.97740 0.97982 0.98691 0.98836 0.99509 0.99713 1.00380 1.01232 1.01538 1.02143 1.02815 1.03022 1.03403 1.03623 1.04371 1.04715 1.05015 1.05430 1.05771 1.06037 1.06414 1.06916 1.07293 1.07784 1.08206 1.08297 1.08946 1.09430 1.09780 1.09979 1.10533 1.11069 1.11542 1.11695 1.12134 1.12405 1.12815 1.13063 1.13313 1.13749 1.14051 1.14619 1.15236 1.15955 1.16237 1.16328 1.16471 1.16959 1.17812 1.18133 1.18503 1.18606 1.19036 1.19438 1.19517 1.19721 1.19888 1.20319 1.20533 1.20956 1.21264 1.21357 1.21787 1.22122 1.22448 1.22871 1.23218 1.23718 1.23854 1.24325 1.24511 1.24940 1.25264 1.25599 1.26123 1.26224 1.26515 1.26626 1.27046 1.27664 1.27838 1.27938 1.28240 1.28738 1.29236 1.29601 1.29834 1.30068 1.30510 1.30563 1.31092 1.31236 1.31653 1.31849 1.32027 1.32158 1.32829 1.33177 1.33526 1.33831 1.34122 1.34353 1.34550 1.35004 1.35110 1.35631 1.36060 1.36526 1.36614 1.37021 1.37231 1.37742 1.38089 1.38289 1.38658 1.39157 1.39509 1.39594 1.39948 1.40189 1.40545 1.40807 1.41146 1.41213 1.41797 1.42230 1.42574 1.43026 1.43112 1.43644 1.43772 1.44574 1.44617 1.44819 1.45161 1.45497 1.45969 1.46157 1.46533 1.47209 1.47421 1.47850 1.48346 1.48614 1.48980 1.49533 1.49886 1.50288 1.50782 1.50953 1.51500 1.51600 1.51994 1.52187 1.52668 1.52888 1.53272 1.53347 1.53648 1.53934 1.54317 1.55158 1.56015 1.56029 1.56340 1.56615 1.57220 1.57513 1.58067 1.58515 1.58758 1.59152 1.59737 1.59854 1.60368 1.60931 1.61426 1.61565 1.61922 1.61987 1.63089 1.63343 1.63882 1.64454 1.64952 1.65357 1.66000 1.66221 1.67048 1.67682 1.68297 1.68780 1.68856 1.69357 1.70004 1.70310 1.71461 1.71601 1.72310 1.72541 1.73266 1.73664 1.74098 1.75060 1.75343 1.75438 1.76427 1.77089 1.77243 1.77718 1.78464 1.78674 1.79291 1.79937 1.80556 1.81046 1.81744 1.81956 1.82517 1.83030 1.83618 1.84745 1.85734 1.87004 1.87418 1.88049 1.88848 1.89107 1.90137 1.91089 1.92257 1.92719 1.93539 1.93655 1.94530 1.94705 1.95329 1.96901 1.96995 1.97673 1.98027 1.98480 1.99451 1.99691 2.00813 2.01096 2.01847 2.02059 2.02835 2.03484 2.04100 2.04544 2.05311 2.05592 2.06318 2.06816 2.07131 2.08119 2.08907 2.09080 2.09611 2.10240 2.10806 2.11420 2.11713 2.12034 2.13572 2.14018 2.14326 2.14558 2.15021 2.15848 2.16820 2.17300 2.17628 2.17915 2.18942 2.19391 2.20276 2.21382 2.21724 2.22209 2.23545 2.23860 2.24422 2.24642 2.25581 2.26113 2.27308 2.27860 2.28413 2.29300 2.29598 2.30340 2.31436 2.32229 2.33179 2.34001 2.35172 2.36091 2.36655 2.38095 2.39419 2.39862 2.40244 2.42159 2.43456 2.44369 2.44622 2.45517 2.45976 2.46167 2.46715 2.47451 2.48508 2.49204 2.49872 2.51661 2.54619 2.54818 2.55356 2.57013 2.57636 2.59280 2.59517 2.61579 2.64509 2.64895 2.66844 2.67172 2.68236 2.68617 2.70152 2.70739 2.71686 2.73014 2.74624 2.74902 2.76159 2.77498 2.77934 2.79378 2.79684 2.80720 2.81129 2.81782 2.82154 2.82807 2.83010 2.84049 2.84496 2.84905 2.85048 2.86091 2.86183 2.86528 2.86828 2.87357 2.87842 2.88715 2.89746 2.89922 2.90281 2.90633 2.90879 2.91020 2.91822 2.92212 2.92556 2.93083 2.93418 2.94213 2.94663 2.95246 2.95662 2.96065 2.96382 2.96733 2.96860 2.97367 2.98000 2.98635 2.99440 2.99457 2.99890 3.00782 3.01385 3.02006 3.02496 3.03109 3.03462 3.04199 3.04750 3.05534 3.05802 3.06326 3.07385 3.07577 3.07784 3.08600 3.09067 3.09584 3.09806 3.10664 3.11206 3.12056 3.12554 3.13325 3.13753 3.14183 3.14561 3.15061 3.15086 3.16261 3.17026 3.17525 3.17898 3.18428 3.18628 3.19198 3.19469 3.19880 3.20342 3.20723 3.21126 3.21430 3.22108 3.23005 3.23643 3.23911 3.24407 3.25037 3.25438 3.25790 3.26165 3.26393 3.26557 3.27271 3.27431 3.28386 3.29030 3.29513 3.29909 3.31486 3.31949 3.32053 3.32545 3.32749 3.33046 3.33875 3.34399 3.34700 3.35328 3.36042 3.36844 3.37121 3.37864 3.38043 3.38673 3.39059 3.39713 3.39896 3.40545 3.41163 3.41536 3.41951 3.42374 3.43031 3.43198 3.44091 3.44753 3.45092 3.45694 3.46199 3.46655 3.47071 3.47502 3.48869 3.49633 3.50008 3.50489 3.51315 3.51810 3.52145 3.53113 3.53390 3.54393 3.54642 3.55050 3.56249 3.56906 3.57455 3.57956 3.58581 3.59250 3.59543 3.60674 3.61101 3.61622 3.61697 3.62065 3.63798 3.64683 3.65719 3.66277 3.66941 3.67586 3.68863 3.69430 3.70462 3.70639 3.71107 3.72585 3.73082 3.73602 3.74060 3.75124 3.75795 3.76244 3.76850 3.77143 3.77917 3.78143 3.78782 3.79898 3.80279 3.80491 3.81849 3.83085 3.84005 3.84741 3.85607 3.86650 3.88105 3.88973 3.90026 3.90478 3.91364 3.91471 3.92302 3.93249 3.93807 3.95307 3.96574 3.97401 3.97755 3.98827 4.00128 4.01003 4.01637 4.03195 4.04273 4.04921 4.07394 4.07857 4.09187 4.09811 4.10397 4.10641 4.12609 4.13560 4.14304 4.16864 4.16927 4.18503 4.19007 4.20116 4.21224 4.21484 4.22686 4.23188 4.24426 4.24806 4.25919 4.26871 4.27136 4.28091 4.29059 4.29974 4.30517 4.30937 4.32266 4.32547 4.33214 4.33583 4.33595 4.34634 4.35041 4.35605 4.35754 4.36124 4.36395 4.36606 4.37191 4.37334 4.37972 4.38575 4.38904 4.39445 4.40001 4.40583 4.40616 4.42005 4.42636 4.42874 4.43535 4.44047 4.45511 4.46062 4.46561 4.46740 4.46891 4.47870 4.48564 4.48937 4.50058 4.50181 4.50576 4.51228 4.51794 4.53051 4.53172 4.54474 4.54674 4.55414 4.56497 4.56567 4.57055 4.57633 4.58537 4.58906 4.59369 4.59794 4.60171 4.60724 4.61711 4.62018 4.62500 4.62699 4.64150 4.65154 4.65351 4.66749 4.67071 4.67742 4.68062 4.69207 4.69611 4.70309 4.71039 4.72054 4.73540 4.74668 4.75011 4.76534 4.77001 4.77593 4.78037 4.78401 4.78955 4.80062 4.81001 4.81683 4.84387 4.85971 4.86570 4.87572 4.90828 4.93716 4.94680 4.96037 4.96120 4.97727 4.99697 5.00551 5.01175 5.05728 5.11865 5.17785 5.19254 5.21818 5.22372 5.24080 5.26683 5.29146 5.30510 5.34202 5.34439 5.36060 5.37599 5.38815 5.42290 5.43586 5.44304 5.49953 5.52481 5.52753 5.53727 5.55474 5.58046 5.63629 5.65654 5.66047 5.68471 5.71091 5.74214 5.74252 5.75836 5.76879 5.77018 5.77434 5.78805 5.81373 5.83802 5.84333 5.84955 5.86777 5.87782 5.91054 5.91744 5.92703 5.93259 5.95007 5.95381 5.96147 5.96567 5.98852 6.01413 6.03525 6.11187 6.14252 6.20899 6.33641 6.39887 6.43290 6.43785 6.51591 6.54252 6.54594 6.63993 6.65723 6.67608 6.69669 6.73402 6.76893 6.78659 6.82300 6.89480 6.92492 6.95247 6.96337 7.10914 7.12208 7.13010 7.14873 7.15525 7.16614 7.18277 7.18646 7.20001 7.20340 7.20487 7.21266 7.22099 7.22792 7.23008 7.23718 7.24168 7.24908 7.26512 7.26870 7.28716 7.29097 7.29768 7.30964 7.31210 7.32522 7.32683 7.33317 7.34402 7.34939 7.36886 7.37521 7.39048 7.39996 7.41068 7.42056 7.42270 7.43070 7.43841 7.44339 7.45133 7.45351 7.46166 7.47348 7.48518 7.49425 7.49983 7.50740 7.51585 7.52524 7.54279 7.54946 7.54999 7.55949 7.56579 7.56819 7.60935 7.61490 7.63091 7.63942 7.64156 7.64649 7.66641 7.67376 7.67977 7.68691 7.70096 7.71525 7.72255 7.75685 7.76114 7.78887 7.80534 7.84446 7.86202 7.87349 7.87623 7.88271 7.91413 7.92332 7.92472 7.93204 7.93801 7.94911 7.95819 7.96046 7.96576 7.96835 7.97391 7.97737 7.98873 8.00100 8.00785 8.01998 8.04153 8.06478 8.10765 8.15896 8.17414 8.18422 8.19938 8.23384 8.25508 8.28682 8.29085 8.30554 8.30841 8.32266 8.33599 8.35418 8.38212 8.42436 8.43081 8.44367 8.46263 8.47264 8.48021 8.48500 8.53563 8.56086 8.66510 8.69493 8.76976 8.95418 9.37308 9.38418 9.38972 12.00347 12.04748 12.12693 14.45900 14.48883 14.52046 14.53910 14.56101 14.68365 15.04582 15.05933 15.15350 15.15657 19.36202 19.38317 19.41304 19.51253 19.76851 24.05860 24.09884 24.12059 24.19323 24.21973 24.27497 24.27676 24.44509 24.50288 24.50791 24.93313 24.96840 24.96958 24.97979 24.98838 25.00236 25.32847 25.37363 25.38456 25.41133 25.42621 25.42809 25.77361 25.80300 25.80881 50.29757 50.33727 67.05418 142.06696</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">Si F O O C C C C C C C C C C C C C 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 H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">1.001964 -0.556042 -0.673137 -0.749681 -0.604844 -0.363582 0.538985 -0.763604 -0.820446 -0.295417 -0.164983 -0.229494 0.739530 -0.394318 -0.426067 0.273006 -0.332521 -0.337433 0.519838 -0.399192 0.379265 -0.040251 -0.558021 0.771348 -0.248253 -0.184751 -0.218896 -0.104520 -0.371541 0.145114 0.144328 0.149447 0.125837 0.166174 0.148813 0.169724 0.176861 0.172462 0.157319 0.128253 0.179031 0.136131 0.155322 0.134915 0.139173 0.303246 0.130025 0.147439 0.278735 0.177847 0.146054 0.148676 0.152389 0.144277 0.163729 0.129215 0.127279 0.135243</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9566 -0.4395 0.8444</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3495</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.1849 -186.5253 -179.5294</array>
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