<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" 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-GASCONES</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">LAMSABHI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization 14H2OBF3OH CONF36 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-Nov-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">48</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">91</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">91</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">592</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">138</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(BF3H29O15)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(BF3H29O15)]</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=GD3BJ</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>
            <molecule cmlx:templateRef="mol" formalCharge="-1" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="B" id="a1" x3="1.21085" y3="1.41911" z3="-0.0996"/>
                  <atom elementType="F" id="a2" x3="1.93358" y3="1.28527" z3="1.1069"/>
                  <atom elementType="F" id="a3" x3="0.82728" y3="2.77081" z3="-0.23442"/>
                  <atom elementType="F" id="a4" x3="2.06773" y3="1.12445" z3="-1.18994"/>
                  <atom elementType="O" id="a5" x3="0.07145" y3="0.52823" z3="-0.13122"/>
                  <atom elementType="H" id="a6" x3="0.17093" y3="-3.4568" z3="-0.62207"/>
                  <atom elementType="H" id="a7" x3="2.23858" y3="-2.0907" z3="2.10934"/>
                  <atom elementType="O" id="a8" x3="3.18304" y3="-1.58855" z3="-0.9407"/>
                  <atom elementType="H" id="a9" x3="3.15653" y3="-1.6612" z3="0.04694"/>
                  <atom elementType="O" id="a10" x3="-0.8660" y3="-0.77491" z3="2.0635"/>
                  <atom elementType="H" id="a11" x3="-0.75865" y3="-0.00659" z3="2.67468"/>
                  <atom elementType="H" id="a12" x3="2.98606" y3="-0.65972" z3="-1.1166"/>
                  <atom elementType="H" id="a13" x3="-1.8156" y3="-0.78989" z3="1.77663"/>
                  <atom elementType="O" id="a14" x3="-0.47456" y3="-3.53029" z3="0.10688"/>
                  <atom elementType="H" id="a15" x3="-0.57997" y3="-2.62474" z3="0.41246"/>
                  <atom elementType="O" id="a16" x3="2.96901" y3="-1.56136" z3="1.71942"/>
                  <atom elementType="H" id="a17" x3="2.69586" y3="-0.64328" z3="1.80789"/>
                  <atom elementType="O" id="a18" x3="-0.30682" y3="1.46928" z3="3.44131"/>
                  <atom elementType="H" id="a19" x3="0.60357" y3="1.54444" z3="3.1421"/>
                  <atom elementType="H" id="a20" x3="-0.77314" y3="2.18145" z3="2.94745"/>
                  <atom elementType="O" id="a21" x3="-3.30887" y3="-0.7076" z3="0.96138"/>
                  <atom elementType="H" id="a22" x3="-3.27058" y3="-1.32061" z3="0.19933"/>
                  <atom elementType="H" id="a23" x3="-3.30181" y3="0.17526" z3="0.56212"/>
                  <atom elementType="O" id="a24" x3="0.0416" y3="1.40809" z3="-3.7125"/>
                  <atom elementType="H" id="a25" x3="-0.28641" y3="0.54472" z3="-3.39632"/>
                  <atom elementType="H" id="a26" x3="0.85093" y3="1.53404" z3="-3.20828"/>
                  <atom elementType="O" id="a27" x3="-2.86306" y3="-2.36209" z3="-1.2391"/>
                  <atom elementType="H" id="a28" x3="-2.2963" y3="-3.04885" z3="-0.86543"/>
                  <atom elementType="H" id="a29" x3="-2.24378" y3="-1.81232" z3="-1.75049"/>
                  <atom elementType="O" id="a30" x3="0.81612" y3="-2.91725" z3="2.74023"/>
                  <atom elementType="H" id="a31" x3="0.15162" y3="-2.20496" z3="2.69992"/>
                  <atom elementType="H" id="a32" x3="0.53452" y3="-3.51862" z3="2.04038"/>
                  <atom elementType="O" id="a33" x3="-2.41473" y3="1.78678" z3="-0.19534"/>
                  <atom elementType="H" id="a34" x3="-1.55188" y3="1.32979" z3="-0.20505"/>
                  <atom elementType="H" id="a35" x3="-2.39145" y3="2.29759" z3="-1.02922"/>
                  <atom elementType="O" id="a36" x3="-1.58101" y3="3.24906" z3="-2.40168"/>
                  <atom elementType="H" id="a37" x3="-0.88767" y3="3.61275" z3="-1.84485"/>
                  <atom elementType="H" id="a38" x3="-1.10045" y3="2.60407" z3="-2.96016"/>
                  <atom elementType="O" id="a39" x3="-0.66465" y3="-0.89961" z3="-2.32338"/>
                  <atom elementType="H" id="a40" x3="0.00566" y3="-1.60228" z3="-2.39119"/>
                  <atom elementType="H" id="a41" x3="-0.40831" y3="-0.39707" z3="-1.51861"/>
                  <atom elementType="O" id="a42" x3="1.24859" y3="-2.91686" z3="-1.95644"/>
                  <atom elementType="H" id="a43" x3="2.03243" y3="-2.41546" z3="-1.56084"/>
                  <atom elementType="H" id="a44" x3="1.60715" y3="-3.53144" z3="-2.59782"/>
                  <atom elementType="O" id="a45" x3="-1.37833" y3="3.38199" z3="1.81144"/>
                  <atom elementType="H" id="a46" x3="-1.91854" y3="2.87955" z3="1.16726"/>
                  <atom elementType="H" id="a47" x3="-0.11746" y3="0.0384" z3="0.69987"/>
                  <atom elementType="H" id="a48" x3="-0.57927" y3="3.57317" z3="1.31098"/>
               </atomArray>
               <bondArray/>
               <formula concise="H29BF3O15"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.7972096</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/B.3F.15O.29H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2108,1.4191,-.0996;1.9336,1.2853,1.1069;.8273,2.7708,-.2344;2.0677,1.1244,-1.1899;.0714,.5282,-.1312;.1709,-3.4568,-.6221;2.2386,-2.0907,2.1093;3.183,-1.5885,-.9407;3.1565,-1.6612,.0469;-.866,-.7749,2.0635;-.7587,-.0066,2.6747;2.9861,-.6597,-1.1166;-1.8156,-.7899,1.7766;-.4746,-3.5303,.1069;-.58,-2.6247,.4125;2.969,-1.5614,1.7194;2.6959,-.6433,1.8079;-.3068,1.4693,3.4413;.6036,1.5444,3.1421;-.7731,2.1814,2.9474;-3.3089,-.7076,.9614;-3.2706,-1.3206,.1993;-3.3018,.1753,.5621;.0416,1.4081,-3.7125;-.2864,.5447,-3.3963;.8509,1.534,-3.2083;-2.8631,-2.3621,-1.2391;-2.2963,-3.0488,-.8654;-2.2438,-1.8123,-1.7505;.8161,-2.9173,2.7402;.1516,-2.205,2.6999;.5345,-3.5186,2.0404;-2.4147,1.7868,-.1953;-1.5519,1.3298,-.2051;-2.3914,2.2976,-1.0292;-1.581,3.2491,-2.4017;-.8877,3.6128,-1.8449;-1.1004,2.6041,-2.9602;-.6646,-.8996,-2.3234;.0057,-1.6023,-2.3912;-.4083,-.3971,-1.5186;1.2486,-2.9169,-1.9564;2.0324,-2.4155,-1.5608;1.6072,-3.5314,-2.5978;-1.3783,3.382,1.8114;-1.9185,2.8796,1.1673;-.1175,.0384,.6999;-.5793,3.5732,1.311;</scalar>
</formula>
</molecule>
            <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/lamsabhi/opt-b3lyp.gjf-6521612/Gau-2897760.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521612/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF36/opt-b3lyp.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ 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=41/1,2,3</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=41/1,2,3</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 14H2OBF3OH CONF36 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="48">11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="48">11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="48">3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="48">-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 10 11 13 14 16 18 18 20 21 21 22 24 24 24 25 27 27 29 30 30 33 33 33 35 36 36 39 39 40 42 42 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 3 4 5 12 34 41 47 14 42 16 30 9 12 43 16 11 13 31 47 18 21 15 17 19 20 45 22 23 27 25 26 38 39 28 29 39 31 32 34 35 46 36 37 38 40 41 42 43 44 46 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4128 1.4115 1.4177 1.4467 2.008 1.8119 1.7353 0.983 0.9764 1.7982 0.9827 1.762 0.9907 0.9656 1.5467 1.6859 0.9876 0.9921 1.867 1.7554 1.7234 1.7033 0.9615 0.9619 0.9612 0.9841 1.7601 0.9788 0.969 1.822 0.9762 0.9618 1.8168 1.8386 0.9656 0.9733 1.9118 0.975 0.9647 0.9764 0.9782 1.8158 1.8563 0.9608 0.9792 0.9735 0.9828 1.8606 1.0111 0.9579 0.9794 0.962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">2 2 2 3 3 4 1 1 1 1 34 34 41 9 9 12 11 11 11 13 13 31 4 6 7 7 9 11 11 19 13 13 22 25 25 26 24 22 22 28 27 7 7 31 10 34 34 35 33 35 35 37 25 25 25 29 29 40 39 6 6 6 40 40 43 20 20 46 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 4 5 5 5 5 5 5 8 8 8 10 10 10 10 10 10 12 14 16 16 16 18 18 18 21 21 21 24 24 24 25 27 27 27 29 30 30 30 31 33 33 33 35 36 36 36 39 39 39 39 39 39 40 42 42 42 42 42 42 45 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 4 5 4 5 5 12 34 41 47 41 47 47 12 43 43 13 31 47 31 47 47 8 15 9 17 17 19 20 20 22 23 23 26 38 38 39 28 29 29 39 31 32 32 30 35 46 46 36 37 38 38 29 40 41 40 41 41 42 40 43 44 43 44 44 46 48 48 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">108.1379 109.1419 111.299 106.8472 111.9377 109.3436 115.6586 115.7267 124.3044 116.0865 87.4559 94.7448 110.9231 104.2809 109.9143 106.8262 107.1409 109.0071 94.24 127.4973 100.9842 112.7849 162.6711 103.8187 116.384 105.4585 100.3312 100.1832 105.7986 103.6496 107.9452 103.5827 104.451 103.2243 103.7012 103.0417 162.3466 103.4328 103.5467 103.3914 162.3062 101.1107 105.5634 103.0896 160.9433 102.4085 92.7311 108.5999 155.2788 94.6223 107.3568 103.0461 136.0419 112.6271 91.2904 104.1835 102.3669 104.2722 162.4912 89.152 108.8551 121.9061 105.0067 123.1528 106.8538 105.3215 100.7028 102.5863 162.3703</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">14 16 8 10 10 18 21 5 24 5 8 5 14 16 8 10 10 18 21 5 24 5 8 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">6 7 9 11 13 20 22 34 38 41 43 47 6 7 9 11 13 20 22 34 38 41 43 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">42 30 16 18 21 45 27 33 36 39 42 10 42 30 16 18 21 45 27 33 36 39 42 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">1 5 1 1 6 1 1 13 1 6 5 6 1 5 1 1 6 1 1 13 1 6 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="24">-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">167.7967</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.2193</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">170.981</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">166.0349</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.6018</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">168.7009</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">169.1768</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1257</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">168.4614</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.3649</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.1214</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.529</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.7171</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9416</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.969</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.6997</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">190.8828</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.272</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.6753</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.6709</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.8005</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.3542</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.5808</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">194.2203</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 34 34 34 41 41 41 1 1 41 41 47 47 1 1 1 34 34 34 47 47 47 12 12 43 43 9 9 9 12 12 12 13 13 31 31 47 47 11 11 31 31 47 47 15 15 15 9 9 17 17 9 43 11 13 47 11 11 19 19 13 13 23 23 26 38 25 25 26 26 24 24 24 22 28 27 27 27 7 32 34 46 34 35 33 33 25 29 41 39 39 39 20 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 16 16 16 16 8 8 10 10 10 18 18 18 18 21 21 21 21 24 24 24 24 24 24 25 25 25 27 27 29 29 29 30 30 33 33 33 33 35 35 39 39 39 40 40 40 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">4 4 4 5 5 5 5 5 5 5 5 5 12 10 10 10 10 10 10 10 10 10 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 16 16 16 16 42 42 42 42 42 42 18 18 18 18 18 18 21 21 21 21 21 21 42 42 42 30 30 30 30 12 12 31 31 31 45 45 45 45 27 27 27 27 25 25 36 36 36 36 39 39 39 29 29 39 39 39 31 31 35 35 46 46 36 36 40 40 40 42 42 42 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">12 12 12 34 41 47 34 41 47 34 41 47 8 11 13 31 11 13 31 11 13 31 35 46 35 46 35 46 25 29 40 25 29 40 25 29 40 7 17 7 17 6 40 44 6 40 44 19 20 19 20 19 20 22 23 22 23 22 23 40 43 44 31 32 31 32 4 4 30 30 30 46 48 46 48 28 29 28 29 39 39 35 37 35 37 29 40 41 39 39 25 40 41 10 10 36 36 45 45 37 38 42 42 42 6 43 44 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">54.7623 171.468 -67.1991 116.7171 -137.6724 6.9532 -4.4296 101.1809 -114.1935 -122.628 -17.0176 127.608 30.9571 41.1168 148.9868 -73.2587 -77.4582 30.4119 168.1663 -163.657 -55.7869 81.9675 61.4054 -47.9049 -66.2859 -175.5961 -177.1652 73.5245 -40.3421 -178.1363 73.0999 79.2182 -58.576 -167.3398 173.345 35.5508 -73.213 114.713 3.3848 2.988 -108.3403 8.3028 101.8989 -125.9082 -103.6738 -10.0777 122.1153 -147.2644 -41.5235 65.5038 171.2447 -47.1882 58.5527 164.5418 56.0983 -55.482 -163.9256 68.8602 -39.5834 -48.5774 55.6308 -176.759 -90.6613 15.7536 17.2239 123.6388 -59.5814 56.7891 -121.4051 107.5089 -18.1368 7.3922 -97.6129 109.7924 4.7872 35.5297 -70.7629 142.5489 36.2563 32.8747 -74.3361 15.763 112.2063 -90.3279 6.1154 121.7894 -93.6538 12.4002 75.3505 -32.287 -157.9031 55.6075 -52.7977 45.7696 -63.28 -31.442 65.7689 18.921 -85.1447 -32.2756 72.9456 132.3423 -72.1884 34.8031 39.0855 -70.223 167.5254 -73.2829 31.6964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">611</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">592</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">916</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">611</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2123.9897090937</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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=141</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NBasis=   592 RedAO= T EigKep=  6.65D-05  NBF=   592</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   592 1.00D-06 EigRej= -1.00D+00 NBFU=   592</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.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 37 out of a maximum of 264</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="138">0.00089 0.00184 0.00296 0.00341 0.00407 0.00431 0.00479 0.00575 0.00615 0.00638 0.00758 0.00804 0.00912 0.01033 0.01042 0.01247 0.01274 0.01339 0.01450 0.01561 0.01800 0.01867 0.01894 0.02050 0.02205 0.02314 0.02453 0.02682 0.02979 0.03156 0.03224 0.03344 0.03529 0.03664 0.03795 0.03870 0.04051 0.04198 0.04262 0.04471 0.04624 0.04739 0.04942 0.05023 0.05201 0.05322 0.05400 0.05506 0.05595 0.05681 0.05754 0.05803 0.05944 0.05995 0.06197 0.06285 0.06370 0.06414 0.06430 0.06492 0.06646 0.06785 0.07011 0.07025 0.07121 0.07247 0.07386 0.07599 0.07644 0.07741 0.07800 0.07945 0.08103 0.08452 0.08752 0.09019 0.09227 0.09504 0.09529 0.09669 0.09918 0.10014 0.10606 0.10728 0.11079 0.11474 0.11671 0.11722 0.12130 0.12280 0.13322 0.13739 0.13927 0.14949 0.16071 0.16411 0.16851 0.17205 0.19026 0.20571 0.22627 0.24505 0.26234 0.33841 0.39524 0.40158 0.41110 0.43552 0.43721 0.44850 0.46246 0.47492 0.47728 0.48491 0.49065 0.49760 0.49959 0.50151 0.50590 0.50837 0.51207 0.51800 0.51972 0.52207 0.52632 0.53183 0.53648 0.54335 0.54597 0.54666 0.55076 0.55116 0.55162 0.55192 0.55321 0.55882 0.57122 0.80345</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.39478659e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">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 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 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</array>
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                     </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">0.000074 0.000010 0.001234 0.000345</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">-1.169436e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 10 11 13 14 16 18 18 20 21 21 22 24 24 24 25 27 27 29 30 30 33 33 33 35 36 36 39 39 40 42 42 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 3 4 5 12 34 41 47 14 42 16 30 9 12 43 16 11 13 31 47 18 21 15 17 19 20 45 22 23 27 25 26 38 39 28 29 39 31 32 34 35 46 36 37 38 40 41 42 43 44 46 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4321 1.4261 1.4302 1.4389 1.9066 1.8032 1.7617 0.9809 0.9772 1.8379 0.9804 1.8443 0.9869 0.9706 1.6081 1.7571 0.9888 0.9926 1.9943 1.7902 1.7495 1.7401 0.9698 0.9677 0.9672 0.9835 1.8141 0.9814 0.9734 1.8356 0.9773 0.9675 1.8704 1.8839 0.9732 0.9759 1.9413 0.9731 0.9699 0.9803 0.9772 1.8812 1.9358 0.9666 0.9794 0.9748 0.9832 1.8777 1.0055 0.961 0.9791 0.9677</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">2 2 2 3 3 4 1 1 1 1 34 34 41 9 9 12 11 11 11 13 13 31 4 6 7 7 9 11 11 19 13 13 22 25 25 26 24 22 22 28 27 7 7 31 10 34 34 35 33 35 35 37 25 25 25 29 29 40 39 6 6 6 40 40 43 20 20 46 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 4 5 5 5 5 5 5 8 8 8 10 10 10 10 10 10 12 14 16 16 16 18 18 18 21 21 21 24 24 24 25 27 27 27 29 30 30 30 31 33 33 33 35 36 36 36 39 39 39 39 39 39 40 42 42 42 42 42 42 45 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 4 5 4 5 5 12 34 41 47 41 47 47 12 43 43 13 31 47 31 47 47 8 15 9 17 17 19 20 20 22 23 23 26 38 38 39 28 29 29 39 31 32 32 30 35 46 46 36 37 38 38 29 40 41 40 41 41 42 40 43 44 43 44 44 46 48 48 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">107.9191 108.821 111.1122 107.1358 111.6129 110.1057 116.3812 114.5192 124.6059 114.7188 89.9014 96.8466 110.1176 104.2155 108.8678 108.2294 106.7754 98.8434 90.4955 136.4271 98.9648 115.7012 163.425 105.9554 118.637 105.7122 98.477 100.965 106.6834 103.2356 104.4161 106.9948 104.7467 103.1523 105.9579 102.4258 159.1999 101.5792 105.2511 102.8629 159.5219 102.6614 105.6388 101.7043 151.4984 101.834 92.4183 106.8259 147.2869 93.9487 110.6966 102.5146 143.918 111.514 88.2463 101.1957 98.5634 103.918 161.43 86.4054 107.6182 122.0864 105.6996 125.5438 107.0881 107.6303 99.2089 102.1028 158.0511</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">14 16 8 10 10 18 21 5 24 5 8 5 14 16 8 10 10 18 21 5 24 5 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">6 7 9 11 13 20 22 34 38 41 43 47 6 7 9 11 13 20 22 34 38 41 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">42 30 16 18 21 45 27 33 36 39 42 10 42 30 16 18 21 45 27 33 36 39 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="23">1 5 1 1 6 1 1 13 1 6 5 6 1 5 1 1 6 1 1 13 1 6 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="23">-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.8565</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">172.7423</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.915</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">164.825</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">170.1586</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">163.8408</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.3465</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.8761</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">163.0427</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.28</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.8125</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.3261</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.2193</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.6073</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.9864</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.9815</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">191.6597</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9586</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.2413</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.1782</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.4201</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9789</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.4071</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 34 34 34 41 41 41 1 1 41 41 47 47 1 1 1 34 34 34 47 47 47 12 12 43 43 9 9 9 12 12 12 13 13 31 31 47 47 11 11 31 31 47 47 15 15 15 9 9 17 17 9 43 11 13 47 11 11 19 19 13 13 23 23 26 38 25 25 26 26 24 24 24 22 28 27 27 27 7 32 34 46 34 35 33 33 25 29 41 39 39 39 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 16 16 16 16 8 8 10 10 10 18 18 18 18 21 21 21 21 24 24 24 24 24 24 25 25 25 27 27 29 29 29 30 30 33 33 33 33 35 35 39 39 39 40 40 40 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">4 4 4 5 5 5 5 5 5 5 5 5 12 10 10 10 10 10 10 10 10 10 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 16 16 16 16 42 42 42 42 42 42 18 18 18 18 18 18 21 21 21 21 21 21 42 42 42 30 30 30 30 12 12 31 31 31 45 45 45 45 27 27 27 27 25 25 36 36 36 36 39 39 39 29 29 39 39 39 31 31 35 35 46 46 36 36 40 40 40 42 42 42 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">12 12 12 34 41 47 34 41 47 34 41 47 8 11 13 31 11 13 31 11 13 31 35 46 35 46 35 46 25 29 40 25 29 40 25 29 40 7 17 7 17 6 40 44 6 40 44 19 20 19 20 19 20 22 23 22 23 22 23 40 43 44 31 32 31 32 4 4 30 30 30 46 48 46 48 28 29 28 29 39 39 35 37 35 37 29 40 41 39 39 25 40 41 10 10 36 36 45 45 37 38 42 42 42 6 43 44 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">52.0969 168.5357 -69.9089 117.7198 -134.0742 6.9739 -2.7927 105.4133 -113.5386 -121.6425 -13.4364 127.6117 26.2509 37.2875 144.243 -63.8557 -81.1073 25.8483 177.7495 -170.6927 -63.7372 88.1641 60.3429 -46.9715 -68.873 -176.1874 -179.2479 73.4377 -37.4269 178.2623 74.0694 82.5682 -61.7426 -165.9355 179.8464 35.5357 -68.6572 116.3449 5.7298 4.2963 -106.3188 18.5643 108.2513 -115.0498 -92.8287 -3.1416 133.5572 -137.4676 -31.866 73.4561 179.0576 -41.1934 64.4082 163.7739 55.286 -60.4918 -168.9797 73.1657 -35.3222 -59.2772 45.4098 171.3633 -96.3096 8.9037 9.8378 115.0511 -58.0218 57.742 -122.9732 111.061 -28.1206 4.125 -99.7973 106.4902 2.5679 24.5033 -80.7407 133.7568 28.5128 35.2453 -72.011 13.1795 107.9953 -92.5955 2.2203 112.3691 -94.0845 10.1918 78.7321 -27.2695 -147.0134 57.9776 -48.1494 54.0283 -55.1614 -28.2358 67.9875 20.9385 -82.1945 -28.7559 76.2114 117.1104 -78.402 23.4528 40.5659 -66.7334 168.1009 -74.3194</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0597307704</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B" id="a1" x3="1.210853" y3="1.419106" z3="-0.099599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="1.93358" y3="1.285265" z3="1.106896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="0.827283" y3="2.770808" z3="-0.234416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="2.067733" y3="1.124446" z3="-1.189937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="0.071452" y3="0.528229" z3="-0.131216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="0.170934" y3="-3.456803" z3="-0.622067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="2.238577" y3="-2.090705" z3="2.109343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="3.183037" y3="-1.588553" z3="-0.9407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="3.156526" y3="-1.661199" z3="0.046937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="-0.866004" y3="-0.774915" z3="2.063499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="-0.758651" y3="-0.006595" z3="2.674676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="2.986063" y3="-0.659718" z3="-1.116598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="-1.815604" y3="-0.789887" z3="1.776633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a14" x3="-0.474562" y3="-3.530286" z3="0.106875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="-0.579966" y3="-2.624738" z3="0.412456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a16" x3="2.969007" y3="-1.561365" z3="1.71942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="2.695859" y3="-0.643279" z3="1.80789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a18" x3="-0.306824" y3="1.46928" z3="3.44131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="0.603574" y3="1.544439" z3="3.142101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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0.000000 3.769466 3.982636 3.069823 5.097072 3.744298 7.422354 6.566671 7.286061 7.008008 4.195938 3.551296 6.629990 4.194880 7.176487 6.218953 6.583660 5.727288 2.731859 3.012505 1.760126 4.601565 5.319210 3.942554 6.035432 6.030190 5.795015 6.671188 7.025960 6.357454 6.734890 5.860387 7.164484 2.765139 2.882344 3.204957 4.220093 3.696280 4.842577 5.994849 6.664880 5.129474 7.795714 7.524365 8.726409 0.000000 3.678442 4.169437 3.084814 4.952489 3.342876 6.907745 6.547713 7.101656 6.901435 3.907194 3.456508 6.465102 3.721113 6.655484 5.714777 6.626816 5.840667 3.123743 3.470383 2.228972 3.852668 4.517324 3.097225 5.460717 5.379734 5.350305 5.844439 6.278573 5.534676 6.599657 5.699718 6.907703 1.815769 2.102244 2.320965 3.603865 3.266972 4.216722 5.295171 6.037549 4.497879 7.306608 7.147716 8.228431 0.979413 0.000000 2.076029 2.434560 3.038332 3.086406 0.983014 3.747951 3.474277 4.028857 3.746187 1.755363 2.076782 3.663160 2.174672 3.635203 2.718241 3.622842 3.099538 3.098190 2.958468 3.173989 3.287861 3.469820 3.190273 4.622802 4.130819 4.295152 4.130409 4.090067 3.735056 3.710868 3.017495 3.856737 3.022533 2.131700 3.642080 4.697866 4.454749 4.576539 3.212369 3.501666 2.279443 4.201856 3.969164 5.156816 3.742327 3.396245 0.000000 3.135962 3.404493 2.238397 4.388331 3.431473 7.329389 6.376293 6.772620 6.553822 4.422025 3.834910 6.043348 4.558682 7.205544 6.262695 6.254641 5.362073 3.006474 2.977899 2.156961 5.088996 5.694551 4.418003 5.505301 5.604987 5.160160 6.851702 7.178861 6.414558 6.790834 5.987492 7.215674 2.971370 2.876980 3.222983 3.859061 3.171108 4.410596 5.763812 6.390110 4.878376 7.492495 7.136665 8.398484 0.962029 1.515055 3.616807 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H29O15(1-)</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="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B" id="a1" x3="-0.872089" y3="0.143458" z3="-1.64869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-0.300845" y3="1.302851" z3="-2.219097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="-2.274515" y3="0.234163" z3="-1.780491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-0.461979" y3="-0.991289" z3="-2.393043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-0.468163" y3="-0.017012" z3="-0.268838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="3.15658" y3="-1.147482" z3="1.040586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="3.070116" y3="1.74174" z3="-1.250024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="2.473976" y3="-1.198926" z3="-2.4517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="2.684917" y3="-0.235799" z3="-2.355279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="0.734131" y3="1.94997" z3="1.173124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="0.161241" y3="2.675961" z3="0.826554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="1.521327" y3="-1.21962" z3="-2.608242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="0.361107" y3="1.67689" z3="2.050926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a14" x3="3.105006" y3="-0.431668" z3="1.702682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="2.281688" y3="0.017766" z3="1.491343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a16" x3="2.785765" y3="1.433102" z3="-2.13865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.856692" y3="1.672525" z3="-2.208062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a18" x3="-0.914119" y3="3.66534" z3="-0.087127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-0.70177" y3="3.37037" z3="-0.977014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.814017" y3="3.299358" z3="0.070314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a21" x3="-0.379479" y3="0.905275" z3="3.376589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="0.079559" y3="0.053641" z3="3.524796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.251086" y3="0.654077" z3="3.035839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a24" x3="-1.845424" y3="-3.408024" z3="-0.721389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.12033" y3="-3.231461" z3="-0.092083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-1.591196" y3="-2.900692" z3="-1.497969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a27" x3="0.960495" y3="-1.539557" z3="3.450501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.854504" y3="-1.289381" z3="3.184727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.598398" y3="-1.963292" z3="2.652622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a30" x3="3.415969" y3="2.249096" z3="0.40151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="2.515123" y3="2.33326" z3="0.764749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="3.758718" y3="1.464893" z3="0.846799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a33" x3="-2.531528" y3="0.155845" z3="1.597127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-1.801817" y3="0.061038" z3="0.955266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-3.122711" y3="-0.584631" z3="1.354163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a36" x3="-3.919375" y3="-1.795508" z3="0.19448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-3.917414" y3="-1.196271" z3="-0.556489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.239881" y3="-2.45722" z3="-0.048971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a39" x3="0.23877" y3="-2.401525" z3="0.826831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="1.116041" y3="-2.590897" z3="0.449722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-0.005855" y3="-1.529458" z3="0.445296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a42" x3="2.84063" y3="-2.39086" z3="-0.219421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="2.723452" y3="-1.929618" z3="-1.111517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="3.435294" y3="-3.127863" z3="-0.363801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a45" x3="-3.313047" y3="2.380594" z3="0.152926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-3.145801" y3="1.670712" z3="0.806644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="0.043611" y3="0.726254" z3="0.120982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="-3.278839" y3="1.907261" z3="-0.683906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H29BF3O15"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.7972096</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.15O.29H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8721,.1435,-1.6487;-.3008,1.3029,-2.2191;-2.2745,.2342,-1.7805;-.462,-.9913,-2.393;-.4682,-.017,-.2688;3.1566,-1.1475,1.0406;3.0701,1.7417,-1.25;2.474,-1.1989,-2.4517;2.6849,-.2358,-2.3553;.7341,1.95,1.1731;.1612,2.676,.8266;1.5213,-1.2196,-2.6082;.3611,1.6769,2.0509;3.105,-.4317,1.7027;2.2817,.0178,1.4913;2.7858,1.4331,-2.1387;1.8567,1.6725,-2.2081;-.9141,3.6653,-.0871;-.7018,3.3704,-.977;-1.814,3.2994,.0703;-.3795,.9053,3.3766;.0796,.0536,3.5248;-1.2511,.6541,3.0358;-1.8454,-3.408,-.7214;-1.1203,-3.2315,-.0921;-1.5912,-2.9007,-1.498;.9605,-1.5396,3.4505;1.8545,-1.2894,3.1847;.5984,-1.9633,2.6526;3.416,2.2491,.4015;2.5151,2.3333,.7647;3.7587,1.4649,.8468;-2.5315,.1558,1.5971;-1.8018,.061,.9553;-3.1227,-.5846,1.3542;-3.9194,-1.7955,.1945;-3.9174,-1.1963,-.5565;-3.2399,-2.4572,-.049;.2388,-2.4015,.8268;1.116,-2.5909,.4497;-.0059,-1.5295,.4453;2.8406,-2.3909,-.2194;2.7235,-1.9296,-1.1115;3.4353,-3.1279,-.3638;-3.313,2.3806,.1529;-3.1458,1.6707,.8066;.0436,.7263,.121;-3.2788,1.9073,-.6839;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2311483 0.1927011 0.1857606</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <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">2.3432 -2.5411 -1.7906</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8928</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-165.7373 -160.3867 -164.8691</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.7088 6.0592 -0.3748</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.0729 3.2777 -1.2047 -15.7088 6.0592 -0.3748</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                        </property>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0749,1.3673,-.1058;1.7915,1.1601,1.1167;.685,2.738,-.159;1.9612,1.1384,-1.2047;-.0614,.4892,-.1957;.147,-3.2137,-.46;2.3259,-1.9666,2.1192;3.1709,-1.4374,-1.0435;3.1927,-1.522,-.0605;-.9631,-.9207,1.992;-.7641,-.1637,2.5961;2.9098,-.5155,-1.1977;-1.9205,-.8434,1.7417;-.4858,-3.2969,.2799;-.5313,-2.4199,.6916;2.9881,-1.3923,1.6798;2.6225,-.497,1.7142;-.1391,1.306,3.3103;.711,1.3843,2.8559;-.6643,2.048,2.9348;-3.428,-.6365,.8975;-3.3794,-1.272,.1512;-3.401,.2412,.4778;.2409,1.4099,-3.6485;-.1643,.5438,-3.4463;1.0035,1.4402,-3.054;-2.8387,-2.4256,-1.1702;-2.1877,-2.973,-.6973;-2.2808,-1.8904,-1.7657;.9224,-2.9546,2.7939;.2025,-2.3012,2.8362;.6291,-3.5235,2.0653;-2.5116,1.8056,-.2386;-1.6541,1.3315,-.269;-2.4586,2.367,-1.0366;-1.3274,3.3188,-2.2864;-.6304,3.4795,-1.6363;-.898,2.6958,-2.9083;-.7236,-.9467,-2.439;-.0646,-1.6645,-2.4666;-.4932,-.4452,-1.6253;1.2172,-2.9258,-1.9262;2.013,-2.3917,-1.6219;1.5512,-3.6486,-2.4643;-1.3478,3.3148,1.8308;-1.9628,2.8691,1.2129;-.2421,-.0321,.6153;-.573,3.4671,1.2714;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H29O15(1-)</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="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B" id="a1" x3="-0.877614" y3="-0.094742" z3="-1.514109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-0.195654" y3="0.930895" z3="-2.244895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="-2.279727" y3="0.113491" z3="-1.67042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-0.571598" y3="-1.361785" z3="-2.102596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-0.49198" y3="-0.087148" z3="-0.127899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="2.91804" y3="-0.886999" z3="1.119726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="3.050519" y3="1.379978" z3="-1.672832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="2.243315" y3="-1.783426" z3="-2.253771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="2.521249" y3="-0.842946" z3="-2.364284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="0.909918" y3="2.018996" z3="0.961062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="0.405785" y3="2.671877" z3="0.415808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="1.277377" y3="-1.758812" z3="-2.345164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="0.452764" y3="1.966606" z3="1.840511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a14" x3="2.916439" y3="-0.059245" z3="1.639104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="2.178733" y3="0.46898" z3="1.296571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a16" x3="2.672081" y3="0.905854" z3="-2.443021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.730703" y3="1.12997" z3="-2.45203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a18" x3="-0.578811" y3="3.448464" z3="-0.804087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-0.44016" y3="2.856786" z3="-1.556484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.516448" y3="3.283192" z3="-0.557445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a21" x3="-0.433241" y3="1.458156" z3="3.249253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="0.018918" y3="0.636746" z3="3.538963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.30931" y3="1.164104" z3="2.943555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a24" x3="-1.905615" y3="-3.377191" z3="-0.323817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.216182" y3="-3.221863" z3="0.351157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-1.54809" y3="-2.938704" z3="-1.108644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a27" x3="1.005703" y3="-0.907337" z3="3.646057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.828756" y3="-0.64463" z3="3.198119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.595595" y3="-1.518997" z3="3.005765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a30" x3="3.592618" y3="2.166657" z3="-0.095304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="2.74945" y3="2.432417" z3="0.311262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="3.866986" y3="1.435997" z3="0.480428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a33" x3="-2.568126" y3="0.512342" z3="1.623751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-1.838209" y3="0.256508" z3="1.021483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-3.219878" y3="-0.197532" z3="1.461603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a36" x3="-3.937558" y3="-1.49706" z3="0.219191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-3.711496" y3="-0.974356" z3="-0.561841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.338245" y3="-2.267597" z3="0.139629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a39" x3="0.148457" y3="-2.339275" z3="1.30406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="1.032047" y3="-2.588015" z3="0.975866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-0.069578" y3="-1.523208" z3="0.800971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a42" x3="2.743824" y3="-2.475724" z3="0.212234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="2.595161" y3="-2.257326" z3="-0.757936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="3.417339" y3="-3.160338" z3="0.247585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a45" x3="-3.133143" y3="2.510624" z3="-0.274121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-3.063218" y3="1.965034" z3="0.535843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="0.080587" y3="0.664823" z3="0.134447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="-3.109348" y3="1.841102" z3="-0.972424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H29BF3O15"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.7972096</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.15O.29H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8776,-.0947,-1.5141;-.1957,.9309,-2.2449;-2.2797,.1135,-1.6704;-.5716,-1.3618,-2.1026;-.492,-.0871,-.1279;2.918,-.887,1.1197;3.0505,1.38,-1.6728;2.2433,-1.7834,-2.2538;2.5212,-.8429,-2.3643;.9099,2.019,.9611;.4058,2.6719,.4158;1.2774,-1.7588,-2.3452;.4528,1.9666,1.8405;2.9164,-.0592,1.6391;2.1787,.469,1.2966;2.6721,.9059,-2.443;1.7307,1.13,-2.452;-.5788,3.4485,-.8041;-.4402,2.8568,-1.5565;-1.5164,3.2832,-.5574;-.4332,1.4582,3.2493;.0189,.6367,3.539;-1.3093,1.1641,2.9436;-1.9056,-3.3772,-.3238;-1.2162,-3.2219,.3512;-1.5481,-2.9387,-1.1086;1.0057,-.9073,3.6461;1.8288,-.6446,3.1981;.5956,-1.519,3.0058;3.5926,2.1667,-.0953;2.7494,2.4324,.3113;3.867,1.436,.4804;-2.5681,.5123,1.6238;-1.8382,.2565,1.0215;-3.2199,-.1975,1.4616;-3.9376,-1.4971,.2192;-3.7115,-.9744,-.5618;-3.3382,-2.2676,.1396;.1485,-2.3393,1.3041;1.032,-2.588,.9759;-.0696,-1.5232,.801;2.7438,-2.4757,.2122;2.5952,-2.2573,-.7579;3.4173,-3.1603,.2476;-3.1331,2.5106,-.2741;-3.0632,1.965,.5358;.0806,.6648,.1344;-3.1093,1.8411,-.9724;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2353839 0.1970215 0.1914362</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   610   610   610   610   610 MxSgAt=    48 MxSgA2=    48.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBasis=   592 RedAO= T EigKep=  6.49D-05  NBF=   592</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   592 1.00D-06 EigRej= -1.00D+00 NBFU=   592</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   610   610   610   610   610 MxSgAt=    48 MxSgA2=    48.</scalar>
                     </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">9.21883102e-01 -9.99754762e-01 -7.04456669e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002241223 -0.002419315 -0.000460489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002955486 -0.004346646 0.009230079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006942877 0.007808771 -0.000027403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005234645 -0.004268165 -0.007649954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004390685 -0.000789220 -0.000559971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001453227 0.000518802 -0.001943608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000784214 -0.000781833 0.001786400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001523703 -0.001245573 -0.000241844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000771667 -0.000398868 0.000392743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001378995 -0.003178106 -0.000126958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000969677 -0.000317431 0.000809527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001032122 0.005570091 -0.000869725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072702 0.000049566 0.000942193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002092616 -0.002767543 0.002074756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000310928 0.004365486 0.002097363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002515168 -0.001736962 -0.000513170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001430931 0.005783070 0.000318334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232256 -0.001589219 0.001865389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004580553 0.000744819 -0.001453517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000982922 0.001870245 0.000078572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000552427 -0.001105820 0.002457224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001050648 -0.000952176 -0.002152276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000283724 0.003821105 -0.002111026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002704495 0.002361466 -0.001982448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000376298 -0.003408597 0.000583604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004588569 0.000051388 0.002687700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004212020 0.000549716 0.001371138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002741267 -0.003377131 0.000847172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002952678 0.001888202 -0.002383146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002756685 -0.000378891 0.001871659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002898734 0.002476542 -0.000439798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001775378 -0.002909643 -0.002757981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003575284 -0.000864982 0.002177226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004439097 -0.001511828 -0.000559235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001031911 0.000862835 -0.001175338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003683122 0.000045558 0.000142363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003601992 0.001827696 0.002604283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001225730 -0.000968236 -0.002515440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003355363 -0.000082999 -0.002211687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001256851 -0.001719063 0.000057691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002016769 0.001782370 0.002762824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003356510 -0.000096655 0.000084368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001296488 -0.000469723 -0.000524833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001318011 -0.002053498 -0.002268180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001493439 0.000226412 0.003463992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001868880 -0.000513768 -0.002043147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001625428 0.000697486 -0.000217426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004322970 0.000950269 -0.003517997</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.009230079</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002556359</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">-1471.39326376790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.39326474041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000972516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.39326472181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.39326476532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.39326476548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.39326476557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</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">-1471.39326477</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.466806081922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.794008704073e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.711574629724e+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= 11323862024 LenY= 11323488092</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">PT73449.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  5 21:10:48 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="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">1.218209 -0.483524 -0.491856 -0.471268 -1.174005 0.409754 0.422674 -0.648895 0.408549 -0.974772 0.480673 0.264974 0.431579 -0.665702 0.296800 -0.682687 0.265473 -0.645231 0.257027 0.388706 -0.697655 0.398617 0.314149 -0.611279 0.350180 0.259902 -0.662571 0.291220 0.361242 -0.638844 0.342971 0.294033 -0.853452 0.426171 0.410728 -0.631148 0.251377 0.386845 -0.870682 0.426848 0.439049 -0.841435 0.446978 0.292347 -0.616096 0.370143 0.499092 0.254794</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-24.56482 -24.56136 -24.55752 -19.05877 -19.04036 -19.03632 -19.03564 -19.03557 -19.03388 -19.03179 -19.03093 -19.02904 -19.02865 -19.02846 -19.02738 -19.02107 -19.02085 -19.01759 -6.77315 -1.11427 -1.07394 -1.06888 -0.95180 -0.93995 -0.93395 -0.93087 -0.92816 -0.92470 -0.92296 -0.92126 -0.91828 -0.91520 -0.91072 -0.90953 -0.90558 -0.90416 -0.89733 -0.49582 -0.47427 -0.46317 -0.45721 -0.45080 -0.44896 -0.44844 -0.44422 -0.44041 -0.43693 -0.43559 -0.43376 -0.43043 -0.42815 -0.42428 -0.42095 -0.41459 -0.41191 -0.36627 -0.35622 -0.34298 -0.33726 -0.33440 -0.32764 -0.32650 -0.32445 -0.32302 -0.31739 -0.31182 -0.31084 -0.30804 -0.30210 -0.29962 -0.29757 -0.28812 -0.28517 -0.28406 -0.28331 -0.26817 -0.25673 -0.24497 -0.23907 -0.23887 -0.23471 -0.23144 -0.23080 -0.22917 -0.22771 -0.22430 -0.22254 -0.22141 -0.22030 -0.21445 -0.21063</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="501">0.07446 0.09561 0.10558 0.11419 0.12521 0.14244 0.14684 0.15666 0.16005 0.17148 0.18077 0.18680 0.18893 0.19151 0.19510 0.20134 0.20633 0.21447 0.22493 0.22974 0.23049 0.23417 0.23582 0.23756 0.24222 0.24283 0.24800 0.25191 0.25740 0.26071 0.26236 0.26835 0.27274 0.27971 0.28290 0.28338 0.28623 0.28733 0.29213 0.29586 0.29808 0.30120 0.30583 0.30850 0.30984 0.31268 0.31452 0.32023 0.32301 0.32441 0.32652 0.33089 0.33213 0.33633 0.33956 0.34143 0.34397 0.34702 0.35014 0.35277 0.35582 0.35815 0.35970 0.36318 0.36431 0.36643 0.37083 0.37344 0.37712 0.38026 0.38474 0.38918 0.39487 0.39739 0.40249 0.40687 0.41316 0.42725 0.43619 0.44074 0.44738 0.44786 0.45308 0.45718 0.46447 0.46878 0.48188 0.49518 0.49687 0.51574 0.53150 0.53805 0.53885 0.54278 0.55019 0.55379 0.56298 0.57266 0.57551 0.58545 0.59563 0.59998 0.60541 0.60998 0.61254 0.61980 0.62319 0.62599 0.63234 0.63812 0.64342 0.64652 0.65016 0.66042 0.66300 0.66997 0.67371 0.68139 0.68280 0.69340 0.69814 0.70421 0.70625 0.71017 0.71569 0.71693 0.72430 0.73240 0.73918 0.74216 0.74359 0.75770 0.76601 0.76826 0.78065 0.78344 0.81289 0.82095 0.82329 0.85113 0.88426 0.95185 1.02199 1.03992 1.05064 1.05255 1.05634 1.06880 1.07178 1.07716 1.08163 1.08482 1.08894 1.09595 1.10266 1.10561 1.10880 1.11222 1.11829 1.12469 1.12849 1.13281 1.13769 1.13990 1.14690 1.15135 1.16393 1.16503 1.16940 1.17171 1.17765 1.18339 1.18552 1.18955 1.19059 1.19772 1.20834 1.21309 1.22120 1.22444 1.22644 1.22984 1.25293 1.26170 1.27059 1.28745 1.29845 1.31636 1.32472 1.34423 1.35094 1.35883 1.37070 1.37673 1.38019 1.38970 1.39563 1.39874 1.40476 1.41289 1.41971 1.42670 1.43584 1.43681 1.44920 1.45367 1.46709 1.46908 1.47456 1.48268 1.48670 1.48917 1.49452 1.49605 1.50360 1.50963 1.51492 1.52320 1.52858 1.53209 1.54234 1.54598 1.54813 1.55252 1.56845 1.57041 1.58219 1.58859 1.59519 1.59826 1.60823 1.61389 1.62250 1.62359 1.63294 1.63924 1.65214 1.65800 1.66546 1.67760 1.68180 1.68875 1.69146 1.71362 1.72080 1.72603 1.72982 1.73706 1.75623 1.76361 1.77342 1.78130 1.79384 1.80075 1.80567 1.80930 1.81982 1.82959 1.83814 1.84229 1.85248 1.85689 1.86804 1.88245 1.89151 1.90211 1.91178 1.91688 1.92609 1.93007 1.93454 1.96805 1.98211 1.99600 2.11792 2.14204 2.18759 2.19338 2.21502 2.23114 2.24728 2.25401 2.26201 2.27292 2.28678 2.29767 2.30876 2.32271 2.33346 2.33715 2.35620 2.36392 2.36678 2.38654 2.39947 2.40816 2.41426 2.41916 2.43697 2.45015 2.45755 2.47071 2.48524 2.49009 2.51516 2.53266 2.54818 2.57283 2.61044 2.61864 2.66814 2.70011 2.71322 2.73161 2.73699 2.74324 2.76344 2.76585 2.78129 2.78770 2.79682 2.80346 2.81677 2.82469 2.84272 2.85595 2.85836 2.86533 2.88460 2.89048 2.89893 2.92330 2.92855 2.95798 2.96073 2.97951 3.01819 3.10500 3.13728 3.16237 3.18341 3.18983 3.19119 3.19369 3.20132 3.20573 3.20794 3.21568 3.21698 3.22313 3.22592 3.22654 3.23420 3.23548 3.24383 3.24533 3.24796 3.25248 3.25922 3.26081 3.26408 3.26718 3.27396 3.27889 3.28352 3.28828 3.29758 3.32429 3.33984 3.38565 3.40318 3.42054 3.42773 3.43651 3.44129 3.44263 3.44388 3.45655 3.45776 3.46383 3.47130 3.47923 3.49150 3.66706 3.76041 3.77463 3.77865 3.78264 3.79140 3.80559 3.81155 3.82390 3.83381 3.85120 3.86382 3.86940 3.87797 3.89125 3.89997 3.90935 3.91843 3.92125 3.93991 3.94725 3.97139 3.98781 3.99522 4.00374 4.01089 4.01320 4.01504 4.01865 4.02260 4.02762 4.03158 4.03464 4.04384 4.05166 4.05922 4.06706 4.09109 4.13879 4.18767 4.30641 4.31648 4.47130 4.74959 4.76164 5.09913 5.10292 5.11325 5.12054 5.13089 5.13468 5.14236 5.14880 5.15471 5.15876 5.21330 5.21955 5.25034 5.29377 5.34717 5.45177 5.47402 5.48366 5.49154 5.50273 5.50923 5.51614 5.52287 5.53034 5.53453 5.55160 5.55742 5.57801 5.60116 5.63295 5.72092 5.73412 5.74317 5.75466 5.75876 5.76278 5.76633 5.77346 5.77404 5.78862 5.79822 5.80430 5.81182 5.85651 5.88281 6.48844 6.50516 6.52429 6.53459 6.55881 6.60375 6.67133 6.74729 6.77873 14.68792 49.99265 49.99663 49.99969 50.00577 50.01084 50.01223 50.01348 50.02302 50.02629 50.03091 50.04145 50.05117 50.05815 50.06575 50.10153 66.93948 66.95772 66.96800</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="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">1.254056 -0.499811 -0.503001 -0.467919 -1.149616 0.437739 0.406505 -0.630876 0.387404 -0.960781 0.461680 0.266509 0.438859 -0.747978 0.339409 -0.670927 0.264452 -0.635056 0.260867 0.366452 -0.687775 0.381151 0.319818 -0.611065 0.346661 0.264191 -0.669983 0.315564 0.352856 -0.609992 0.312722 0.297548 -0.821165 0.421683 0.390433 -0.629199 0.259242 0.367840 -0.840988 0.407707 0.427145 -0.809523 0.413824 0.298262 -0.595907 0.348765 0.478498 0.253720</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.00009671e+00 -1.02129431e+00 -5.10529410e-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">2.5420 -2.5959 -1.2976</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8580</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.6805 -160.3069 -165.9579</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.7883 6.5642 -1.3758</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.3654 4.0082 -1.6429 -14.7883 6.5642 -1.3758</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.8976 -50.1894 -78.1143 56.8728 -45.5306 14.7751 -47.2437 1.6136 3.5664 2.0194</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4246.1481 -3141.3376 -2968.8767 -312.5523 129.0211 -184.7462 0.2336 46.0379 -20.0499 -1252.4295 -1133.3626 -937.1632 7.8943 33.9289 38.2428</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="501">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
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               <property dictRef="cc:virtualorbs">
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 10 11 13 14 16 18 18 20 21 21 22 24 24 24 25 27 27 29 30 30 33 33 33 35 36 36 39 39 40 42 42 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 3 4 5 12 34 41 47 14 42 16 30 9 12 43 16 11 13 31 47 18 21 15 17 19 20 45 22 23 27 25 26 38 39 28 29 39 31 32 34 35 46 36 37 38 40 41 42 43 44 46 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4321 1.4261 1.4302 1.4389 1.9066 1.8032 1.7617 0.9809 0.9772 1.8379 0.9804 1.8443 0.9869 0.9706 1.6081 1.7571 0.9888 0.9926 1.9943 1.7902 1.7495 1.7401 0.9698 0.9677 0.9672 0.9835 1.8141 0.9814 0.9734 1.8356 0.9773 0.9675 1.8704 1.8839 0.9732 0.9759 1.9413 0.9731 0.9699 0.9803 0.9772 1.8812 1.9358 0.9666 0.9794 0.9748 0.9832 1.8777 1.0055 0.961 0.9791 0.9677</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">2 2 2 3 3 4 1 1 1 1 34 34 41 9 9 12 11 11 11 13 13 31 4 6 7 7 9 11 11 19 13 13 22 25 25 26 24 22 22 28 27 7 7 31 10 34 34 35 33 35 35 37 25 25 25 29 29 40 39 6 6 6 40 40 43 20 20 46 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 4 5 5 5 5 5 5 8 8 8 10 10 10 10 10 10 12 14 16 16 16 18 18 18 21 21 21 24 24 24 25 27 27 27 29 30 30 30 31 33 33 33 35 36 36 36 39 39 39 39 39 39 40 42 42 42 42 42 42 45 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 4 5 4 5 5 12 34 41 47 41 47 47 12 43 43 13 31 47 31 47 47 8 15 9 17 17 19 20 20 22 23 23 26 38 38 39 28 29 29 39 31 32 32 30 35 46 46 36 37 38 38 29 40 41 40 41 41 42 40 43 44 43 44 44 46 48 48 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">107.9191 108.821 111.1122 107.1358 111.6129 110.1057 116.3812 114.5192 124.6059 114.7188 89.9014 96.8466 110.1176 104.2155 108.8678 108.2294 106.7754 98.8434 90.4955 136.4271 98.9648 115.7012 163.425 105.9554 118.637 105.7122 98.477 100.965 106.6834 103.2356 104.4161 106.9948 104.7467 103.1523 105.9579 102.4258 159.1999 101.5792 105.2511 102.8629 159.5219 102.6614 105.6388 101.7043 151.4984 101.834 92.4183 106.8259 147.2869 93.9487 110.6966 102.5146 143.918 111.514 88.2463 101.1957 98.5634 103.918 161.43 86.4054 107.6182 122.0864 105.6996 125.5438 107.0881 107.6303 99.2089 102.1028 158.0511</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">14 16 8 10 10 18 21 5 24 5 8 5 14 16 8 10 10 18 21 5 24 5 8 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">6 7 9 11 13 20 22 34 38 41 43 47 6 7 9 11 13 20 22 34 38 41 43 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">42 30 16 18 21 45 27 33 36 39 42 10 42 30 16 18 21 45 27 33 36 39 42 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">1 5 1 1 6 1 1 13 1 6 5 6 1 5 1 1 6 1 1 13 1 6 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="24">-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.8565</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">172.7423</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.915</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">164.825</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">170.1586</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">163.8408</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.3465</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.8761</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">163.0427</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.28</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.8125</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.3261</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.2193</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.6073</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.9864</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.9815</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">191.6597</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9586</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.2413</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.1782</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.4201</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9789</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.4071</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">193.1904</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 34 34 34 41 41 41 1 1 41 41 47 47 1 1 1 34 34 34 47 47 47 12 12 43 43 9 9 9 12 12 12 13 13 31 31 47 47 11 11 31 31 47 47 15 15 15 9 9 17 17 9 43 11 13 47 11 11 19 19 13 13 23 23 26 38 25 25 26 26 24 24 24 22 28 27 27 27 7 32 34 46 34 35 33 33 25 29 41 39 39 39 20 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 16 16 16 16 8 8 10 10 10 18 18 18 18 21 21 21 21 24 24 24 24 24 24 25 25 25 27 27 29 29 29 30 30 33 33 33 33 35 35 39 39 39 40 40 40 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">4 4 4 5 5 5 5 5 5 5 5 5 12 10 10 10 10 10 10 10 10 10 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 16 16 16 16 42 42 42 42 42 42 18 18 18 18 18 18 21 21 21 21 21 21 42 42 42 30 30 30 30 12 12 31 31 31 45 45 45 45 27 27 27 27 25 25 36 36 36 36 39 39 39 29 29 39 39 39 31 31 35 35 46 46 36 36 40 40 40 42 42 42 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">12 12 12 34 41 47 34 41 47 34 41 47 8 11 13 31 11 13 31 11 13 31 35 46 35 46 35 46 25 29 40 25 29 40 25 29 40 7 17 7 17 6 40 44 6 40 44 19 20 19 20 19 20 22 23 22 23 22 23 40 43 44 31 32 31 32 4 4 30 30 30 46 48 46 48 28 29 28 29 39 39 35 37 35 37 29 40 41 39 39 25 40 41 10 10 36 36 45 45 37 38 42 42 42 6 43 44 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">52.0969 168.5357 -69.9089 117.7198 -134.0742 6.9739 -2.7927 105.4133 -113.5386 -121.6425 -13.4364 127.6117 26.2509 37.2875 144.243 -63.8557 -81.1073 25.8483 177.7495 -170.6927 -63.7372 88.1641 60.3429 -46.9715 -68.873 -176.1874 -179.2479 73.4377 -37.4269 178.2623 74.0694 82.5682 -61.7426 -165.9355 179.8464 35.5357 -68.6572 116.3449 5.7298 4.2963 -106.3188 18.5643 108.2513 -115.0498 -92.8287 -3.1416 133.5572 -137.4676 -31.866 73.4561 179.0576 -41.1934 64.4082 163.7739 55.286 -60.4918 -168.9797 73.1657 -35.3222 -59.2772 45.4098 171.3633 -96.3096 8.9037 9.8378 115.0511 -58.0218 57.742 -122.9732 111.061 -28.1206 4.125 -99.7973 106.4902 2.5679 24.5033 -80.7407 133.7568 28.5128 35.2453 -72.011 13.1795 107.9953 -92.5955 2.2203 112.3691 -94.0845 10.1918 78.7321 -27.2695 -147.0134 57.9776 -48.1494 54.0283 -55.1614 -28.2358 67.9875 20.9385 -82.1945 -28.7559 76.2114 117.1104 -78.402 23.4528 40.5659 -66.7334 168.1009 -74.3194 29.5604</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="109">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="138">0.00038 0.00043 0.00065 0.00071 0.00078 0.00086 0.00173 0.00185 0.00198 0.00229 0.00240 0.00280 0.00317 0.00341 0.00381 0.00408 0.00416 0.00481 0.00499 0.00507 0.00545 0.00600 0.00643 0.00660 0.00688 0.00735 0.00783 0.00804 0.00839 0.00892 0.00940 0.00946 0.00999 0.01053 0.01125 0.01149 0.01168 0.01192 0.01218 0.01303 0.01326 0.01404 0.01445 0.01487 0.01533 0.01589 0.01642 0.01672 0.01711 0.01747 0.01798 0.01823 0.01874 0.01936 0.01980 0.02055 0.02094 0.02148 0.02201 0.02248 0.02300 0.02366 0.02462 0.02493 0.02524 0.02563 0.02618 0.02651 0.02762 0.02853 0.03018 0.03065 0.03173 0.03257 0.03733 0.03818 0.04084 0.04251 0.04465 0.05091 0.05287 0.05443 0.05710 0.06013 0.06129 0.06445 0.06708 0.06916 0.07277 0.07543 0.07780 0.07892 0.08872 0.09165 0.09736 0.09988 0.11555 0.12273 0.15045 0.15535 0.16348 0.18238 0.20710 0.22288 0.24373 0.32297 0.35016 0.38018 0.38464 0.40207 0.41761 0.42579 0.43418 0.43710 0.44886 0.45543 0.45953 0.46315 0.46959 0.47106 0.47284 0.47574 0.47798 0.48267 0.48652 0.48805 0.48983 0.49699 0.50002 0.50554 0.51156 0.51499 0.51578 0.51824 0.52148 0.52520 0.54342 0.64926</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 76.69 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">0.00159942 0.00000446 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000848 0.00000132 0.00000132</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">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 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 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</array>
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                     </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">0.000074 0.000010 0.005317 0.001599</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">-6.185881e-07</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">611</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">592</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">592</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">916</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">611</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">91</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2144.2962073091</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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=141</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0614796477</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 1.432149 0.000000 1.426083 2.311175 0.000000 1.430161 2.327652 2.298025 0.000000 1.438871 2.367677 2.369740 2.351695 0.000000 4.687404 4.931583 5.983534 4.773507 3.718140 0.000000 4.198836 3.326645 5.478641 4.563079 4.133832 3.599322 0.000000 3.624770 3.649136 4.939281 2.850329 3.857270 3.555182 3.316050 0.000000 3.582580 3.246895 4.944248 3.146963 3.827819 3.506810 2.387388 0.986896 0.000000 3.713439 3.561519 4.552964 4.796934 2.754449 3.535893 3.453681 5.154756 4.673866 0.000000 3.609138 3.236061 4.255545 4.854696 2.951918 4.412769 3.609160 5.509347 4.955611 0.988790 0.000000 2.846712 3.068289 4.076001 1.906614 3.292620 3.931578 3.667160 0.970565 1.544796 5.033685 5.292792 0.000000 4.156024 4.264233 4.819458 5.260760 2.997512 3.839294 4.408632 5.833692 5.463745 0.992554 1.590406 5.663797 0.000000 4.933442 5.074540 6.163029 5.278574 3.839322 0.977207 3.613622 4.310496 4.098473 2.967314 3.906260 4.631355 3.195986 0.000000 4.190342 4.288713 5.367241 4.740291 3.077515 1.554519 3.226031 4.205048 3.903886 2.031011 2.961729 4.363225 2.348983 0.969825 0.000000 3.803210 2.874680 5.073968 3.972346 4.044394 3.995996 0.980408 2.729813 1.757057 3.991502 4.053128 3.009189 4.939556 4.201770 3.797209 0.000000 3.030336 1.947662 4.210426 3.410504 3.438500 4.270291 1.552922 2.964786 2.127219 3.621223 3.515307 2.926088 4.556204 4.422396 3.832707 0.967731 0.000000 3.625980 2.925900 3.842616 4.982437 3.600739 5.892815 4.266778 6.118714 5.519130 2.715777 1.749475 5.738997 3.202179 5.521773 4.571010 4.440639 3.664013 0.000000 2.984071 2.059793 3.304944 4.255802 3.272657 5.696976 3.792010 5.405443 4.807338 2.977019 2.154008 4.987554 3.623439 5.475562 4.549740 3.778641 2.914883 0.967166 0.000000 3.568439 3.182025 3.445042 4.985584 3.548695 6.314118 5.071834 6.533296 6.049188 3.129107 2.239622 6.035164 3.370666 5.970528 5.001152 5.172129 4.332414 0.983519 1.529149 0.000000 5.029769 5.524501 5.424096 6.050909 3.714373 4.611477 6.030722 6.924961 6.748028 2.711905 3.194603 6.676271 1.740138 4.014404 3.407909 6.507691 6.106962 4.517973 5.005129 4.358330 0.000000 5.183858 5.795307 5.717975 6.014152 3.772388 4.071783 6.075014 6.660401 6.580234 3.057788 3.747735 6.476524 2.200338 3.534048 3.117895 6.549491 6.250238 5.208178 5.576998 5.112883 0.981373 0.000000 4.652077 5.311744 4.830555 5.691043 3.415770 5.040224 6.353403 6.951350 6.846501 3.096141 3.406528 6.573046 2.228367 4.588586 3.919464 6.703235 6.193156 4.449354 4.885789 4.097613 0.973352 1.548162 0.000000 3.639787 5.017382 3.760075 3.000920 3.586243 5.617163 7.000983 4.845455 5.493909 6.220689 6.517733 4.103222 6.229160 6.173656 5.839571 6.617462 6.169814 6.969982 6.521464 6.675832 6.189935 5.893775 5.626247 0.000000 3.656874 5.002636 4.042584 3.145836 3.252754 4.809791 6.593800 4.563209 5.196274 5.688487 6.113194 3.953290 5.650112 5.360925 5.103096 6.321714 5.956546 6.799566 6.418043 6.575063 5.560084 5.155235 5.095675 0.977258 0.000000 2.949925 4.253698 3.188538 2.104317 3.195090 5.396429 6.333760 4.125620 4.746404 5.907983 6.133531 3.302179 6.063249 5.981089 5.593440 5.862681 5.395301 6.467470 5.917412 6.246343 6.290193 6.069564 5.771513 0.967496 1.523601 0.000000 5.552883 6.286945 6.332541 5.978413 4.142283 3.168563 6.140330 6.091567 6.198809 3.972630 4.858516 6.057520 3.438791 2.897935 2.964850 6.568207 6.470156 6.425533 6.582216 6.449124 2.797065 1.835595 3.184912 5.507799 4.598932 5.766757 0.000000 5.461859 6.017219 6.415376 5.862900 4.093775 2.359025 5.414601 5.584964 5.608850 3.597720 4.556898 5.680969 3.248847 1.989034 2.231255 5.910808 5.923091 6.210270 6.325673 6.381413 3.088844 2.243572 3.630948 5.815191 4.900916 5.934144 0.973180 0.000000 4.962672 5.847861 5.727059 5.242367 3.612874 3.057828 6.026605 5.517937 5.744791 4.098414 4.930246 5.399517 3.677994 3.063487 3.062633 6.315138 6.171955 6.369448 6.405808 6.341783 3.159308 2.294359 3.291134 4.560160 3.637202 4.851733 0.975853 1.523877 0.000000 5.206718 4.527566 6.417236 5.815481 4.665258 3.355022 1.844270 4.699229 3.918394 2.886969 3.266862 5.082472 3.694060 2.901729 2.611224 2.819360 3.177358 4.421111 4.344493 5.250027 5.281626 5.321640 5.853945 7.811340 7.236023 7.315630 5.489932 4.675594 5.672990 0.000000 4.782688 4.178773 5.881930 5.590353 4.128914 3.420608 2.266031 4.960736 4.235401 1.994251 2.358185 5.175906 2.798276 2.828326 2.269721 3.149993 3.220248 3.654269 3.720508 4.435804 4.439650 4.593288 5.001111 7.471579 6.906425 7.023811 5.031448 4.318546 5.245294 0.973065 0.000000 5.369597 4.918085 6.645092 5.848130 4.657318 2.589500 2.303538 4.525134 3.885483 3.052072 3.675797 4.989675 3.713257 2.117031 2.109836 3.202406 3.640971 5.046297 4.971836 5.785384 5.114570 4.980066 5.738898 7.558870 6.895721 7.140462 4.868199 3.983620 5.080483 0.969850 1.506770 0.000000 3.615598 4.557437 3.330739 4.624299 2.781735 5.684208 6.571866 6.592094 6.606283 3.847850 3.868703 5.974807 3.359709 5.514291 4.758319 6.644792 5.955954 4.297974 4.487599 3.679844 2.845093 3.221228 1.936825 4.400047 4.170317 4.518426 4.344821 4.811423 4.005675 6.606563 5.803958 6.600832 0.000000 2.734108 3.717797 2.731618 3.739391 1.803195 4.892767 5.693960 5.616713 5.628241 3.265305 3.352069 5.010260 2.973853 4.804980 4.031953 5.724261 5.056220 3.886821 3.919426 3.428901 2.894970 3.151382 2.190394 3.875325 3.596571 3.851102 4.041134 4.358489 3.607381 5.864279 5.126950 5.850913 0.980284 0.000000 3.788354 4.915019 3.284843 4.590467 3.159134 6.185975 7.185478 6.794523 6.929250 4.713677 4.740531 6.095438 4.279645 6.140441 5.442102 7.153931 6.448801 5.040027 5.115128 4.369630 3.701667 3.937162 2.774978 3.876241 3.794004 4.112793 4.809490 5.357620 4.323024 7.377225 6.623654 7.338580 0.977238 1.519495 0.000000 3.786038 5.095933 2.985450 4.091294 3.739029 6.941352 7.790399 6.663389 6.987017 6.034156 6.023564 5.817214 5.822421 7.145680 6.514221 7.519887 6.794549 6.065187 5.860101 5.414401 5.494980 5.588176 4.627271 2.821090 3.224632 3.090476 6.043758 6.546070 5.321180 8.380053 7.756632 8.341581 2.808172 2.850603 1.935826 0.000000 3.116315 4.338640 2.112421 3.518947 3.367600 6.840033 7.245828 6.243157 6.489467 5.712867 5.585948 5.355788 5.635744 7.043515 6.342847 6.915496 6.133395 5.425287 5.135036 4.790090 5.584667 5.773061 4.757237 3.015209 3.480151 2.972875 6.321619 6.703761 5.619207 7.964527 7.356102 8.020568 2.879996 2.744293 2.222491 0.966610 0.000000 3.675711 5.078601 3.172746 3.674561 3.595435 6.481338 7.576682 6.092339 6.529386 6.090691 6.204228 5.266594 5.932388 6.800464 6.266132 7.270824 6.629811 6.417043 6.126581 5.883546 5.655974 5.591174 4.873925 1.870403 2.336347 2.283248 5.745888 6.219830 4.924453 8.231322 7.692829 8.108520 3.244035 3.065759 2.459023 0.979406 1.517844 0.000000 3.746041 4.838131 4.556278 3.616528 2.744584 3.132679 5.578233 4.166001 4.617997 4.437566 5.095768 3.863707 4.349827 3.601738 3.465310 5.562387 5.352324 6.202510 5.960556 6.152174 4.306116 3.724014 4.133605 2.818947 1.883939 3.009771 2.875808 3.046750 1.941286 5.841565 5.524478 5.362696 3.951423 3.280972 3.994691 4.310660 4.499314 3.676700 0.000000 4.007891 4.925778 5.026809 3.681338 3.129743 2.543840 5.180231 3.541905 4.052110 4.608653 5.326569 3.431764 4.672018 3.222653 3.280695 5.156125 5.105096 6.496321 6.182721 6.581561 4.866914 4.242049 4.840676 3.307844 2.417966 3.335457 3.155201 3.057760 2.335333 5.505528 5.347514 4.947222 4.795124 4.041257 4.901960 5.143901 5.241149 4.461100 0.974841 0.000000 2.837786 3.913543 3.697474 2.951065 1.761672 3.071194 4.927798 3.840396 4.146563 3.678620 4.239464 3.430447 3.678625 3.429570 3.044558 4.892905 4.567536 5.249100 4.987912 5.200019 3.874901 3.488529 3.653661 2.841379 2.098205 2.799331 3.103231 3.181492 2.302953 5.275423 4.881977 4.935198 3.326134 2.518743 3.481126 3.911575 3.927093 3.416968 0.983160 1.542071 0.000000 4.665206 5.126702 5.956885 4.194201 4.036262 1.837918 4.302787 2.609783 3.058423 4.911869 5.657355 3.033927 5.256856 2.811606 3.188479 4.300069 4.596276 6.867956 6.457691 7.204681 5.898528 5.308457 6.093960 4.766264 4.032080 4.514376 4.155965 3.620188 3.651579 4.729348 4.909143 4.078601 6.256016 5.395832 6.505138 6.752681 6.672665 6.086061 2.818977 1.877744 3.028057 0.000000 4.160377 4.490484 5.497084 3.555062 3.825841 2.346841 3.778142 1.608073 2.141562 4.907334 5.519790 2.122349 5.402165 3.268116 3.439063 3.584847 3.884716 6.529339 6.000416 6.902381 6.247687 5.785847 6.375901 4.658277 4.084943 4.213526 4.872782 4.340338 4.325372 4.583190 4.812554 4.097770 6.324795 5.398191 6.556202 6.649001 6.438819 6.000919 3.200766 2.357701 3.173320 1.005499 0.000000 5.563098 6.000364 6.844944 4.966866 4.986808 2.485558 4.943382 3.087232 3.604878 5.798423 6.566010 3.642260 6.132835 3.435696 3.975735 4.932412 5.342229 7.794325 7.371617 8.155330 6.720674 6.066324 6.950558 5.357925 4.635086 5.152083 4.737258 4.190230 4.273616 5.340896 5.632853 4.624143 7.155991 6.316212 7.369172 7.540677 7.500265 6.815170 3.532120 2.558821 3.891661 0.961025 1.581923 0.000000 3.662365 3.874060 2.902451 4.990029 3.707499 7.078381 6.439909 7.159902 6.898360 4.256022 3.609158 6.478425 4.198376 6.845590 5.903509 6.401566 5.505134 2.772187 3.002739 1.814066 4.561943 5.290229 3.936105 6.014621 6.076770 5.736201 6.646827 6.828802 6.395232 6.736925 5.912165 7.122217 2.813236 2.904563 3.217822 4.117277 3.544342 4.800485 6.064741 6.701299 5.178132 7.722626 7.468661 8.679908 0.000000 3.636186 4.126121 2.984907 4.923135 3.356080 6.652102 6.526738 7.070516 6.890701 3.996190 3.542318 6.403749 3.750239 6.408681 5.504083 6.548981 5.710201 3.188770 3.471813 2.307664 3.812649 4.503625 3.084600 5.533392 5.509043 5.389489 5.871973 6.150567 5.623691 6.688733 5.835752 6.950588 1.881216 2.157674 2.357598 3.584806 3.203933 4.260023 5.425135 6.139631 4.604346 7.317567 7.177705 8.267415 0.979082 0.000000 2.052517 2.410057 3.022018 3.088179 0.980876 3.380838 3.549394 4.046591 3.804452 1.790214 2.052605 3.668076 2.178029 3.290946 2.406471 3.662960 3.103081 3.010700 2.816936 3.144057 3.255059 3.405190 3.173670 4.526906 4.103036 4.145270 3.957137 3.762559 3.644005 3.826572 3.206007 3.879591 3.042525 2.152982 3.660337 4.563596 4.189465 4.504167 3.224469 3.492022 2.292222 4.118485 3.957067 5.077260 3.728535 3.425665 0.000000 3.003590 3.307155 2.039635 4.239806 3.358867 6.938951 6.216685 6.590149 6.391011 4.463689 3.869566 5.838421 4.540595 6.836776 5.915645 6.038400 5.110875 3.002594 2.915014 2.188415 5.013058 5.620421 4.362723 5.394465 5.565031 5.030172 6.768895 6.925112 6.390842 6.766955 6.026858 7.137515 2.966252 2.846471 3.176907 3.639945 2.908258 4.262683 5.768122 6.368993 4.868646 7.368720 7.027414 8.312669 0.967705 1.514053 3.575540 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H29O15(1-)</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="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B" id="a1" x3="-0.877614" y3="-0.094742" z3="-1.514109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-0.195654" y3="0.930895" z3="-2.244895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="-2.279727" y3="0.113491" z3="-1.67042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-0.571598" y3="-1.361785" z3="-2.102596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-0.49198" y3="-0.087148" z3="-0.127899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="2.91804" y3="-0.886999" z3="1.119726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="3.050519" y3="1.379978" z3="-1.672832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="2.243315" y3="-1.783426" z3="-2.253771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="2.521249" y3="-0.842946" z3="-2.364284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="0.909918" y3="2.018996" z3="0.961062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="0.405785" y3="2.671877" z3="0.415808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="1.277377" y3="-1.758812" z3="-2.345164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="0.452764" y3="1.966606" z3="1.840511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a14" x3="2.916439" y3="-0.059245" z3="1.639104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="2.178733" y3="0.46898" z3="1.296571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a16" x3="2.672081" y3="0.905854" z3="-2.443021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.730703" y3="1.12997" z3="-2.45203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a18" x3="-0.578811" y3="3.448464" z3="-0.804087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-0.44016" y3="2.856786" z3="-1.556484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.516448" y3="3.283192" z3="-0.557445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a21" x3="-0.433241" y3="1.458156" z3="3.249253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="0.018918" y3="0.636746" z3="3.538963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.30931" y3="1.164104" z3="2.943555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a24" x3="-1.905615" y3="-3.377191" z3="-0.323817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.216182" y3="-3.221863" z3="0.351157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-1.54809" y3="-2.938704" z3="-1.108644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a27" x3="1.005703" y3="-0.907337" z3="3.646057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.828756" y3="-0.64463" z3="3.198119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.595595" y3="-1.518997" z3="3.005765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a30" x3="3.592618" y3="2.166657" z3="-0.095304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="2.74945" y3="2.432417" z3="0.311262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="3.866986" y3="1.435997" z3="0.480428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a33" x3="-2.568126" y3="0.512342" z3="1.623751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-1.838209" y3="0.256508" z3="1.021483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-3.219878" y3="-0.197532" z3="1.461603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a36" x3="-3.937558" y3="-1.49706" z3="0.219191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-3.711496" y3="-0.974356" z3="-0.561841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.338245" y3="-2.267597" z3="0.139629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a39" x3="0.148457" y3="-2.339275" z3="1.30406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="1.032047" y3="-2.588015" z3="0.975866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-0.069578" y3="-1.523208" z3="0.800971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a42" x3="2.743824" y3="-2.475724" z3="0.212234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="2.595161" y3="-2.257326" z3="-0.757936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="3.417339" y3="-3.160338" z3="0.247585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a45" x3="-3.133143" y3="2.510624" z3="-0.274121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-3.063218" y3="1.965034" z3="0.535843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="0.080587" y3="0.664823" z3="0.134447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="-3.109348" y3="1.841102" z3="-0.972424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H29BF3O15"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.7972096</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.15O.29H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8776,-.0947,-1.5141;-.1957,.9309,-2.2449;-2.2797,.1135,-1.6704;-.5716,-1.3618,-2.1026;-.492,-.0871,-.1279;2.918,-.887,1.1197;3.0505,1.38,-1.6728;2.2433,-1.7834,-2.2538;2.5212,-.8429,-2.3643;.9099,2.019,.9611;.4058,2.6719,.4158;1.2774,-1.7588,-2.3452;.4528,1.9666,1.8405;2.9164,-.0592,1.6391;2.1787,.469,1.2966;2.6721,.9059,-2.443;1.7307,1.13,-2.452;-.5788,3.4485,-.8041;-.4402,2.8568,-1.5565;-1.5164,3.2832,-.5574;-.4332,1.4582,3.2493;.0189,.6367,3.539;-1.3093,1.1641,2.9436;-1.9056,-3.3772,-.3238;-1.2162,-3.2219,.3512;-1.5481,-2.9387,-1.1086;1.0057,-.9073,3.6461;1.8288,-.6446,3.1981;.5956,-1.519,3.0058;3.5926,2.1667,-.0953;2.7494,2.4324,.3113;3.867,1.436,.4804;-2.5681,.5123,1.6238;-1.8382,.2565,1.0215;-3.2199,-.1975,1.4616;-3.9376,-1.4971,.2192;-3.7115,-.9744,-.5618;-3.3382,-2.2676,.1396;.1485,-2.3393,1.3041;1.032,-2.588,.9759;-.0696,-1.5232,.801;2.7438,-2.4757,.2122;2.5952,-2.2573,-.7579;3.4173,-3.1603,.2476;-3.1331,2.5106,-.2741;-3.0632,1.965,.5358;.0806,.6648,.1344;-3.1093,1.8411,-.9724;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2353839 0.1970215 0.1914362</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBasis=   592 RedAO= T EigKep=  6.49D-05  NBF=   592</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   592 1.00D-06 EigRej= -1.00D+00 NBFU=   592</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   610   610   610   610   610 MxSgAt=    48 MxSgA2=    48.</scalar>
                     </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">-1471.39326476561</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1471.39326477</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.466806070809e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.794008679747e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.711574616511e+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= 11323862024 LenY= 11323488092</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">14963 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=   11324620800 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=     384.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf= 810000000 NMat=     144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Integrals replicated using symmetry in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Raff kept on since  77.40% of shell-pairs survive, threshold=   0.20 IRatSp=77.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   147 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  0 Test12= 4.56D-14 1.00D-09 XBig12= 7.42D+01 1.24D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   144 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  1 Test12= 4.56D-14 1.00D-09 XBig12= 4.98D+00 2.38D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  2 Test12= 4.56D-14 1.00D-09 XBig12= 4.52D-02 1.87D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  3 Test12= 4.56D-14 1.00D-09 XBig12= 1.75D-04 1.33D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  4 Test12= 4.56D-14 1.00D-09 XBig12= 3.05D-07 3.93D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">100 vectors produced by pass  5 Test12= 4.56D-14 1.00D-09 XBig12= 3.47D-10 2.26D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass  6 Test12= 4.56D-14 1.00D-09 XBig12= 3.00D-13 3.83D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 4.56D-14 1.00D-09 XBig12= 3.39D-16 2.25D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   829 with   147 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      149.60 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">153.668 -0.161 150.126 0.068 -0.979 145.003</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">180.713 -0.886 179.325 0.573 -1.346 177.221</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">PT31960.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  5 22:20:57 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-24.56482 -24.56136 -24.55752 -19.05877 -19.04036 -19.03632 -19.03564 -19.03557 -19.03388 -19.03179 -19.03093 -19.02904 -19.02865 -19.02846 -19.02738 -19.02107 -19.02085 -19.01759 -6.77315 -1.11427 -1.07394 -1.06888 -0.95180 -0.93995 -0.93395 -0.93087 -0.92816 -0.92470 -0.92296 -0.92126 -0.91828 -0.91520 -0.91072 -0.90953 -0.90558 -0.90416 -0.89733 -0.49582 -0.47427 -0.46317 -0.45721 -0.45080 -0.44896 -0.44844 -0.44422 -0.44041 -0.43693 -0.43559 -0.43376 -0.43043 -0.42815 -0.42428 -0.42095 -0.41459 -0.41191 -0.36627 -0.35622 -0.34298 -0.33726 -0.33440 -0.32764 -0.32650 -0.32445 -0.32302 -0.31739 -0.31182 -0.31084 -0.30804 -0.30210 -0.29962 -0.29757 -0.28812 -0.28517 -0.28406 -0.28331 -0.26817 -0.25673 -0.24496 -0.23907 -0.23887 -0.23471 -0.23144 -0.23080 -0.22917 -0.22771 -0.22430 -0.22254 -0.22141 -0.22030 -0.21445 -0.21063</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="501">0.07446 0.09561 0.10558 0.11419 0.12521 0.14244 0.14684 0.15666 0.16005 0.17148 0.18077 0.18680 0.18893 0.19151 0.19510 0.20134 0.20633 0.21447 0.22493 0.22974 0.23049 0.23417 0.23582 0.23756 0.24222 0.24283 0.24800 0.25191 0.25740 0.26071 0.26236 0.26835 0.27274 0.27971 0.28290 0.28338 0.28623 0.28733 0.29213 0.29586 0.29808 0.30120 0.30583 0.30850 0.30984 0.31268 0.31452 0.32023 0.32301 0.32441 0.32652 0.33089 0.33213 0.33633 0.33956 0.34143 0.34397 0.34702 0.35014 0.35277 0.35582 0.35815 0.35970 0.36318 0.36431 0.36643 0.37083 0.37344 0.37712 0.38026 0.38474 0.38918 0.39487 0.39739 0.40249 0.40687 0.41316 0.42725 0.43619 0.44074 0.44738 0.44786 0.45308 0.45718 0.46447 0.46878 0.48188 0.49518 0.49687 0.51574 0.53150 0.53805 0.53885 0.54278 0.55019 0.55379 0.56298 0.57266 0.57551 0.58545 0.59563 0.59998 0.60541 0.60998 0.61254 0.61980 0.62319 0.62599 0.63234 0.63812 0.64342 0.64652 0.65016 0.66042 0.66300 0.66997 0.67371 0.68139 0.68280 0.69340 0.69814 0.70421 0.70625 0.71017 0.71569 0.71693 0.72430 0.73240 0.73918 0.74216 0.74359 0.75770 0.76601 0.76826 0.78065 0.78344 0.81289 0.82095 0.82329 0.85113 0.88426 0.95185 1.02199 1.03992 1.05064 1.05255 1.05634 1.06880 1.07178 1.07716 1.08163 1.08482 1.08894 1.09595 1.10266 1.10561 1.10880 1.11222 1.11829 1.12469 1.12849 1.13281 1.13769 1.13990 1.14690 1.15135 1.16393 1.16503 1.16940 1.17171 1.17765 1.18339 1.18552 1.18955 1.19059 1.19772 1.20834 1.21309 1.22120 1.22444 1.22644 1.22984 1.25293 1.26170 1.27059 1.28745 1.29845 1.31636 1.32472 1.34423 1.35094 1.35883 1.37070 1.37673 1.38019 1.38970 1.39563 1.39874 1.40476 1.41289 1.41971 1.42670 1.43584 1.43681 1.44920 1.45367 1.46709 1.46908 1.47456 1.48268 1.48670 1.48917 1.49452 1.49605 1.50360 1.50963 1.51492 1.52320 1.52858 1.53209 1.54234 1.54598 1.54813 1.55252 1.56845 1.57041 1.58219 1.58859 1.59519 1.59826 1.60823 1.61389 1.62250 1.62359 1.63294 1.63924 1.65214 1.65800 1.66546 1.67760 1.68180 1.68875 1.69146 1.71362 1.72080 1.72603 1.72982 1.73706 1.75623 1.76361 1.77342 1.78130 1.79384 1.80075 1.80567 1.80930 1.81982 1.82959 1.83814 1.84229 1.85248 1.85689 1.86804 1.88245 1.89151 1.90211 1.91178 1.91688 1.92609 1.93007 1.93454 1.96805 1.98211 1.99600 2.11792 2.14204 2.18759 2.19338 2.21502 2.23114 2.24728 2.25401 2.26201 2.27292 2.28678 2.29767 2.30876 2.32271 2.33346 2.33715 2.35620 2.36392 2.36678 2.38654 2.39947 2.40816 2.41426 2.41916 2.43697 2.45015 2.45755 2.47071 2.48524 2.49009 2.51516 2.53266 2.54818 2.57283 2.61044 2.61864 2.66814 2.70011 2.71322 2.73161 2.73699 2.74324 2.76344 2.76585 2.78129 2.78770 2.79682 2.80346 2.81677 2.82469 2.84272 2.85595 2.85836 2.86533 2.88460 2.89048 2.89893 2.92330 2.92855 2.95798 2.96073 2.97951 3.01819 3.10500 3.13728 3.16237 3.18341 3.18983 3.19119 3.19369 3.20132 3.20573 3.20795 3.21568 3.21698 3.22313 3.22592 3.22654 3.23420 3.23548 3.24383 3.24533 3.24796 3.25248 3.25922 3.26081 3.26408 3.26718 3.27396 3.27889 3.28352 3.28828 3.29758 3.32429 3.33984 3.38565 3.40318 3.42054 3.42773 3.43651 3.44129 3.44263 3.44388 3.45655 3.45776 3.46383 3.47130 3.47923 3.49150 3.66706 3.76041 3.77463 3.77865 3.78264 3.79140 3.80559 3.81155 3.82390 3.83381 3.85120 3.86382 3.86940 3.87797 3.89125 3.89997 3.90935 3.91843 3.92125 3.93991 3.94725 3.97139 3.98781 3.99522 4.00374 4.01089 4.01320 4.01504 4.01865 4.02260 4.02762 4.03158 4.03464 4.04384 4.05166 4.05922 4.06706 4.09109 4.13879 4.18767 4.30641 4.31648 4.47130 4.74959 4.76164 5.09913 5.10292 5.11325 5.12054 5.13089 5.13468 5.14236 5.14880 5.15471 5.15876 5.21330 5.21955 5.25034 5.29377 5.34717 5.45177 5.47402 5.48366 5.49154 5.50273 5.50923 5.51614 5.52287 5.53034 5.53453 5.55160 5.55742 5.57801 5.60116 5.63295 5.72092 5.73412 5.74317 5.75466 5.75876 5.76278 5.76633 5.77346 5.77404 5.78862 5.79822 5.80430 5.81182 5.85651 5.88281 6.48844 6.50516 6.52429 6.53459 6.55881 6.60375 6.67133 6.74729 6.77873 14.68792 49.99265 49.99663 49.99969 50.00577 50.01084 50.01223 50.01348 50.02302 50.02629 50.03091 50.04145 50.05117 50.05815 50.06575 50.10153 66.93948 66.95772 66.96800</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="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">1.254056 -0.499811 -0.503001 -0.467919 -1.149616 0.437739 0.406505 -0.630876 0.387404 -0.960781 0.461680 0.266509 0.438858 -0.747978 0.339409 -0.670927 0.264452 -0.635055 0.260867 0.366452 -0.687775 0.381151 0.319818 -0.611065 0.346661 0.264191 -0.669983 0.315564 0.352856 -0.609991 0.312722 0.297548 -0.821165 0.421683 0.390433 -0.629198 0.259242 0.367840 -0.840988 0.407707 0.427145 -0.809522 0.413823 0.298262 -0.595907 0.348765 0.478498 0.253720</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</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="19">1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">B F F F O O O O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">1.254056 -0.499811 -0.503001 -0.467919 -0.671118 0.023038 -0.060242 0.029170 0.000030 -0.007737 0.013194 -0.000213 -0.001563 0.000278 -0.009049 -0.002117 -0.006136 -0.097437 0.006577</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.00009682e+00 -1.02129419e+00 -5.10529209e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">1.53668146e+02 -1.61124731e-01 1.50126433e+02 6.75800705e-02 -9.78506329e-01 1.45002681e+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">-3.4360 0.0006 0.0008 0.0011 2.4805 4.6792 40.7695 46.7693 56.1619</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">40.7684 46.7690 56.1615 56.9995 57.6050 65.9606 66.6079 70.7922 72.3802 76.4862 78.3949 83.1311 90.1728 96.6238 96.8962 101.7509 106.5989 112.6188 127.7417 129.8706 136.4447 146.4003 151.1871 155.2800 160.2162 178.4802 184.3918 196.2334 205.6932 208.1016 210.1499 216.1155 223.3628 228.3278 242.2799 253.4732 253.8440 262.9053 270.5447 281.2780 293.2271 312.5972 345.9666 348.8729 378.8339 389.0965 393.1007 418.8566 434.4008 436.8979 453.8754 472.3486 476.8125 483.7774 493.3777 507.3311 511.5000 517.8730 525.0689 536.2828 557.4407 560.2073 574.5042 590.1715 603.7809 612.1886 622.3258 636.4420 641.3985 658.7926 670.4424 700.0159 720.5929 738.2950 742.8311 752.9850 767.5258 783.6657 796.1693 808.4203 818.6896 844.1442 851.3248 882.0024 893.4131 905.4574 931.2815 937.9362 970.7172 994.9944 1007.7771 1031.9548 1087.8455 1127.7380 1304.8811 1655.2548 1666.0909 1685.3491 1695.7205 1698.3276 1705.9402 1711.6053 1714.2300 1717.8151 1720.8977 1726.4103 1727.9098 1739.4378 1741.7992 3026.5842 3263.3575 3326.3653 3394.1868 3432.1575 3459.6801 3473.1742 3497.3488 3517.3223 3526.2062 3538.3897 3559.4046 3569.3061 3591.9738 3607.4482 3615.8292 3647.8334 3674.4450 3676.1922 3679.1030 3725.8009 3727.7679 3756.2537 3774.7856 3782.0065 3787.9457 3794.7490 3805.1450 3888.0019</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">6.7580 7.0213 7.6379 7.0625 7.0952 6.7945 6.7956 6.6966 6.9103 7.1401 6.4402 7.7024 7.1943 6.9469 7.0947 5.9359 7.3078 6.6789 6.6717 8.0133 6.6043 7.4444 7.0394 6.5220 7.5348 7.4394 6.6450 6.6342 6.5035 5.8909 6.3741 6.7615 7.3160 7.4045 6.6713 6.9762 6.2144 6.7188 6.0053 4.6185 5.5029 1.2580 7.5158 6.2527 3.8487 1.1008 1.1809 1.0849 1.0879 1.0896 1.0545 1.1050 1.0853 1.1022 1.7544 2.0915 1.1651 4.4431 1.3785 1.3953 1.2561 1.0662 1.0753 1.0681 1.0646 1.0649 1.0706 1.0489 1.0654 1.0660 1.0559 1.0534 1.0547 2.3691 1.3414 1.1204 1.1272 1.0493 1.0521 1.0543 1.0680 1.0656 1.0857 1.0988 1.0816 1.1899 1.4340 1.1325 1.1326 2.6420 1.8222 1.2399 6.4326 1.0464 1.1689 1.0715 1.0724 1.0717 1.0770 1.0759 1.0743 1.0690 1.0741 1.0728 1.0726 1.0706 1.0713 1.0655 1.0637 1.0705 1.0602 1.0781 1.0644 1.0647 1.0638 1.0665 1.0622 1.0617 1.0579 1.0625 1.0610 1.0646 1.0609 1.0637 1.0598 1.0590 1.0643 1.0613 1.0732 1.0670 1.0693 1.0727 1.0679 1.0660 1.0678 1.0664 1.0667 1.0657</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0066 0.0090 0.0142 0.0135 0.0139 0.0174 0.0178 0.0198 0.0213 0.0246 0.0233 0.0314 0.0345 0.0382 0.0392 0.0362 0.0489 0.0499 0.0641 0.0796 0.0724 0.0940 0.0948 0.0927 0.1140 0.1396 0.1331 0.1505 0.1621 0.1503 0.1659 0.1861 0.2151 0.2274 0.2307 0.2641 0.2359 0.2736 0.2590 0.2153 0.2788 0.0724 0.5300 0.4484 0.3254 0.0982 0.1075 0.1121 0.1209 0.1225 0.1280 0.1453 0.1454 0.1520 0.2516 0.3172 0.1796 0.7021 0.2239 0.2364 0.2300 0.1972 0.2091 0.2192 0.2287 0.2351 0.2443 0.2503 0.2582 0.2726 0.2796 0.3041 0.3227 0.7608 0.4361 0.3743 0.3912 0.3797 0.3929 0.4060 0.4218 0.4474 0.4636 0.5036 0.5086 0.5748 0.7328 0.5870 0.6288 1.5411 1.0904 0.7780 4.4851 0.7841 1.1726 1.7298 1.7540 1.7935 1.8246 1.8283 1.8421 1.8452 1.8596 1.8651 1.8716 1.8800 1.8845 1.8993 1.9013 5.7773 6.6523 7.0284 7.2250 7.3896 7.5021 7.5801 7.6548 7.7389 7.7499 7.8374 7.9196 7.9914 8.0646 8.1561 8.1637 8.3023 8.4665 8.4506 8.5587 8.7268 8.7549 8.9175 8.9653 8.9836 9.0269 9.0474 9.1000 9.4915</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.9140 0.6265 0.3530 1.2442 0.0445 0.0499 0.4060 0.5776 0.3112 1.6796 1.8086 0.5564 1.4932 2.0865 1.5884 0.2983 0.6438 2.2479 4.5911 3.1485 0.6821 3.7769 3.3441 3.1345 4.2923 4.6603 6.4577 13.8244 5.5133 33.7165 32.7259 15.0148 11.8094 21.9415 25.8394 19.6293 30.5390 18.9064 14.6282 22.2812 6.1744 64.6349 11.2234 18.0770 11.4254 43.6556 6.9495 32.4789 12.7798 33.3054 13.9907 11.7329 32.8559 86.1046 30.2311 25.7488 39.0834 60.5781 31.1681 72.7597 62.3736 46.9355 11.8169 28.1265 70.3584 35.4150 142.8930 63.8347 93.7067 210.8666 56.5429 214.3201 117.2994 81.0455 277.1216 101.1989 231.2140 117.2919 126.1198 60.8637 234.9530 442.4920 84.9666 127.3632 45.7405 61.6010 428.3808 192.2178 77.5111 301.9424 135.7545 197.1670 413.4681 175.5795 120.9739 39.0698 128.3706 59.2094 103.1526 39.1743 188.6978 12.8868 91.1103 162.5125 104.3591 39.1158 111.0164 20.7202 85.8859 1212.8525 571.1461 890.6950 548.3036 562.6705 233.5198 1130.4265 426.0159 271.6799 845.5231 477.7335 351.0374 399.3345 993.4496 509.2557 380.9113 178.6384 527.5907 122.4507 193.9916 118.7848 244.5587 419.6445 398.2801 69.2279 91.1960 216.9790 200.1094 49.8256</array>
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            <formula convention="iupac:inchi" inline="InChI=1/B.3F.15O.29H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0749,1.3673,-.1058;1.7915,1.1601,1.1167;.685,2.738,-.159;1.9612,1.1384,-1.2047;-.0614,.4892,-.1957;.147,-3.2137,-.46;2.3259,-1.9666,2.1192;3.1709,-1.4374,-1.0435;3.1927,-1.522,-.0605;-.9631,-.9207,1.992;-.7641,-.1637,2.5961;2.9098,-.5155,-1.1977;-1.9205,-.8434,1.7417;-.4858,-3.2969,.28;-.5313,-2.4199,.6916;2.9881,-1.3923,1.6798;2.6225,-.497,1.7142;-.1391,1.306,3.3103;.711,1.3843,2.8559;-.6643,2.048,2.9348;-3.428,-.6365,.8975;-3.3794,-1.272,.1512;-3.401,.2412,.4778;.2409,1.4099,-3.6485;-.1643,.5438,-3.4463;1.0035,1.4402,-3.054;-2.8387,-2.4256,-1.1702;-2.1877,-2.973,-.6973;-2.2808,-1.8904,-1.7657;.9224,-2.9546,2.7939;.2025,-2.3012,2.8362;.6291,-3.5235,2.0653;-2.5116,1.8056,-.2386;-1.6541,1.3315,-.269;-2.4586,2.367,-1.0366;-1.3274,3.3188,-2.2864;-.6304,3.4795,-1.6363;-.898,2.6958,-2.9083;-.7236,-.9467,-2.439;-.0646,-1.6645,-2.4666;-.4932,-.4452,-1.6253;1.2172,-2.9258,-1.9262;2.013,-2.3917,-1.6219;1.5512,-3.6486,-2.4643;-1.3478,3.3148,1.8308;-1.9628,2.8691,1.2129;-.2421,-.0321,.6153;-.573,3.4671,1.2714;</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
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                  <scalar dataType="xsd:string">5-Nov-2024</scalar>
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                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
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                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
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                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(BF3H29O15)]</scalar>
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                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
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                  <scalar dataType="xsd:string">#P</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
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                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3bj</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
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                  <scalar dataType="xsd:string">guess=read</scalar>
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a38" x3="-0.897966" y3="2.695766" z3="-2.908297">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a39" x3="-0.72362" y3="-0.94669" z3="-2.438999">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a40" x3="-0.064586" y3="-1.664483" z3="-2.46658">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a41" x3="-0.493199" y3="-0.445228" z3="-1.625337">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a42" x3="1.217246" y3="-2.925753" z3="-1.926182">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a43" x3="2.013022" y3="-2.391713" z3="-1.62193">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a44" x3="1.551246" y3="-3.648581" z3="-2.464263">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a45" x3="-1.347832" y3="3.314791" z3="1.830805">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a46" x3="-1.962763" y3="2.869137" z3="1.212861">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a47" x3="-0.24207" y3="-0.032129" z3="0.615325">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a48" x3="-0.573019" y3="3.467086" z3="1.271409">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="H29BF3O15"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.7972096</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/B.3F.15O.29H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0749,1.3673,-.1058;1.7915,1.1601,1.1167;.685,2.738,-.159;1.9612,1.1384,-1.2047;-.0614,.4892,-.1957;.147,-3.2137,-.46;2.3259,-1.9666,2.1192;3.1709,-1.4374,-1.0435;3.1927,-1.522,-.0605;-.9631,-.9207,1.992;-.7641,-.1637,2.5961;2.9098,-.5155,-1.1977;-1.9205,-.8434,1.7417;-.4858,-3.2969,.2799;-.5313,-2.4199,.6916;2.9881,-1.3923,1.6798;2.6225,-.497,1.7142;-.1391,1.306,3.3103;.711,1.3843,2.8559;-.6643,2.048,2.9348;-3.428,-.6365,.8975;-3.3794,-1.272,.1512;-3.401,.2412,.4778;.2409,1.4099,-3.6485;-.1643,.5438,-3.4463;1.0035,1.4402,-3.054;-2.8387,-2.4256,-1.1702;-2.1877,-2.973,-.6973;-2.2808,-1.8904,-1.7657;.9224,-2.9546,2.7939;.2025,-2.3012,2.8362;.6291,-3.5235,2.0653;-2.5116,1.8056,-.2386;-1.6541,1.3315,-.269;-2.4586,2.367,-1.0366;-1.3274,3.3188,-2.2864;-.6304,3.4795,-1.6363;-.898,2.6958,-2.9083;-.7236,-.9467,-2.439;-.0646,-1.6645,-2.4666;-.4932,-.4452,-1.6253;1.2172,-2.9258,-1.9262;2.013,-2.3917,-1.6219;1.5512,-3.6486,-2.4643;-1.3478,3.3148,1.8308;-1.9628,2.8691,1.2129;-.2421,-.0321,.6153;-.573,3.4671,1.2714;</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=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF36/opt-b3lyp.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3</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>
                     </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">Wavefunction 14H2OBF3OH CONF36 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="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="48">11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="48">11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="48">3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="48">2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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">611</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">592</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">592</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">916</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">611</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">91</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2144.2962073091</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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=141</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0614796477</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 1.432149 0.000000 1.426083 2.311175 0.000000 1.430161 2.327652 2.298025 0.000000 1.438871 2.367677 2.369740 2.351695 0.000000 4.687404 4.931583 5.983534 4.773507 3.718140 0.000000 4.198836 3.326645 5.478641 4.563079 4.133832 3.599322 0.000000 3.624770 3.649136 4.939281 2.850329 3.857270 3.555182 3.316050 0.000000 3.582580 3.246895 4.944248 3.146963 3.827819 3.506810 2.387388 0.986896 0.000000 3.713439 3.561519 4.552964 4.796934 2.754449 3.535893 3.453681 5.154756 4.673866 0.000000 3.609138 3.236061 4.255545 4.854696 2.951918 4.412769 3.609160 5.509347 4.955611 0.988790 0.000000 2.846712 3.068289 4.076001 1.906614 3.292620 3.931578 3.667160 0.970565 1.544796 5.033685 5.292792 0.000000 4.156024 4.264233 4.819458 5.260760 2.997512 3.839294 4.408632 5.833692 5.463745 0.992554 1.590406 5.663797 0.000000 4.933442 5.074540 6.163029 5.278574 3.839322 0.977207 3.613622 4.310496 4.098473 2.967314 3.906260 4.631355 3.195986 0.000000 4.190342 4.288713 5.367241 4.740291 3.077515 1.554519 3.226031 4.205048 3.903886 2.031011 2.961729 4.363225 2.348983 0.969825 0.000000 3.803210 2.874680 5.073968 3.972346 4.044394 3.995996 0.980408 2.729813 1.757057 3.991502 4.053128 3.009189 4.939556 4.201770 3.797209 0.000000 3.030336 1.947662 4.210426 3.410504 3.438500 4.270291 1.552922 2.964786 2.127219 3.621223 3.515307 2.926088 4.556204 4.422396 3.832707 0.967731 0.000000 3.625980 2.925900 3.842616 4.982437 3.600739 5.892815 4.266778 6.118714 5.519130 2.715777 1.749475 5.738997 3.202179 5.521773 4.571010 4.440639 3.664013 0.000000 2.984071 2.059793 3.304944 4.255802 3.272657 5.696976 3.792010 5.405443 4.807338 2.977019 2.154008 4.987554 3.623439 5.475562 4.549740 3.778641 2.914883 0.967166 0.000000 3.568439 3.182025 3.445042 4.985584 3.548695 6.314118 5.071834 6.533296 6.049188 3.129107 2.239622 6.035164 3.370666 5.970528 5.001152 5.172129 4.332414 0.983519 1.529149 0.000000 5.029769 5.524501 5.424096 6.050909 3.714373 4.611477 6.030722 6.924961 6.748028 2.711905 3.194603 6.676271 1.740138 4.014404 3.407909 6.507691 6.106962 4.517973 5.005129 4.358330 0.000000 5.183858 5.795307 5.717975 6.014152 3.772388 4.071783 6.075014 6.660401 6.580234 3.057788 3.747735 6.476524 2.200338 3.534048 3.117895 6.549491 6.250238 5.208178 5.576998 5.112883 0.981373 0.000000 4.652077 5.311744 4.830555 5.691043 3.415770 5.040224 6.353403 6.951350 6.846501 3.096141 3.406528 6.573046 2.228367 4.588586 3.919464 6.703235 6.193156 4.449354 4.885789 4.097613 0.973352 1.548162 0.000000 3.639787 5.017382 3.760075 3.000920 3.586243 5.617163 7.000983 4.845455 5.493909 6.220689 6.517733 4.103222 6.229160 6.173656 5.839571 6.617462 6.169814 6.969982 6.521464 6.675832 6.189935 5.893775 5.626247 0.000000 3.656874 5.002636 4.042584 3.145836 3.252754 4.809791 6.593800 4.563209 5.196274 5.688487 6.113194 3.953290 5.650112 5.360925 5.103096 6.321714 5.956546 6.799566 6.418043 6.575063 5.560084 5.155235 5.095675 0.977258 0.000000 2.949925 4.253698 3.188538 2.104317 3.195090 5.396429 6.333760 4.125620 4.746404 5.907983 6.133531 3.302179 6.063249 5.981089 5.593440 5.862681 5.395301 6.467470 5.917412 6.246343 6.290193 6.069564 5.771513 0.967496 1.523601 0.000000 5.552883 6.286945 6.332541 5.978413 4.142283 3.168563 6.140330 6.091567 6.198809 3.972630 4.858516 6.057520 3.438791 2.897935 2.964850 6.568207 6.470156 6.425533 6.582216 6.449124 2.797065 1.835595 3.184912 5.507799 4.598932 5.766757 0.000000 5.461859 6.017219 6.415376 5.862900 4.093775 2.359025 5.414601 5.584964 5.608850 3.597720 4.556898 5.680969 3.248847 1.989034 2.231255 5.910808 5.923091 6.210270 6.325673 6.381413 3.088844 2.243572 3.630948 5.815191 4.900916 5.934144 0.973180 0.000000 4.962672 5.847861 5.727059 5.242367 3.612874 3.057828 6.026605 5.517937 5.744791 4.098414 4.930246 5.399517 3.677994 3.063487 3.062633 6.315138 6.171955 6.369448 6.405808 6.341783 3.159308 2.294359 3.291134 4.560160 3.637202 4.851733 0.975853 1.523877 0.000000 5.206718 4.527566 6.417236 5.815481 4.665258 3.355022 1.844270 4.699229 3.918394 2.886969 3.266862 5.082472 3.694060 2.901729 2.611224 2.819360 3.177358 4.421111 4.344493 5.250027 5.281626 5.321640 5.853945 7.811340 7.236023 7.315630 5.489932 4.675594 5.672990 0.000000 4.782688 4.178773 5.881930 5.590353 4.128914 3.420608 2.266031 4.960736 4.235401 1.994251 2.358185 5.175906 2.798276 2.828326 2.269721 3.149993 3.220248 3.654269 3.720508 4.435804 4.439650 4.593288 5.001111 7.471579 6.906425 7.023811 5.031448 4.318546 5.245294 0.973065 0.000000 5.369597 4.918085 6.645092 5.848130 4.657318 2.589500 2.303538 4.525134 3.885483 3.052072 3.675797 4.989675 3.713257 2.117031 2.109836 3.202406 3.640971 5.046297 4.971836 5.785384 5.114570 4.980066 5.738898 7.558870 6.895721 7.140462 4.868199 3.983620 5.080483 0.969850 1.506770 0.000000 3.615598 4.557437 3.330739 4.624299 2.781735 5.684208 6.571866 6.592094 6.606283 3.847850 3.868703 5.974807 3.359709 5.514291 4.758319 6.644792 5.955954 4.297974 4.487599 3.679844 2.845093 3.221228 1.936825 4.400047 4.170317 4.518426 4.344821 4.811423 4.005675 6.606563 5.803958 6.600832 0.000000 2.734108 3.717797 2.731618 3.739391 1.803195 4.892767 5.693960 5.616713 5.628241 3.265305 3.352069 5.010260 2.973853 4.804980 4.031953 5.724261 5.056220 3.886821 3.919426 3.428901 2.894970 3.151382 2.190394 3.875325 3.596571 3.851102 4.041134 4.358489 3.607381 5.864279 5.126950 5.850913 0.980284 0.000000 3.788354 4.915019 3.284843 4.590467 3.159134 6.185975 7.185478 6.794523 6.929250 4.713677 4.740531 6.095438 4.279645 6.140441 5.442102 7.153931 6.448801 5.040027 5.115128 4.369630 3.701667 3.937162 2.774978 3.876241 3.794004 4.112793 4.809490 5.357620 4.323024 7.377225 6.623654 7.338580 0.977238 1.519495 0.000000 3.786038 5.095933 2.985450 4.091294 3.739029 6.941352 7.790399 6.663389 6.987017 6.034156 6.023564 5.817214 5.822421 7.145680 6.514221 7.519887 6.794549 6.065187 5.860101 5.414401 5.494980 5.588176 4.627271 2.821090 3.224632 3.090476 6.043758 6.546070 5.321180 8.380053 7.756632 8.341581 2.808172 2.850603 1.935826 0.000000 3.116315 4.338640 2.112421 3.518947 3.367600 6.840033 7.245828 6.243157 6.489467 5.712867 5.585948 5.355788 5.635744 7.043515 6.342847 6.915496 6.133395 5.425287 5.135036 4.790090 5.584667 5.773061 4.757237 3.015209 3.480151 2.972875 6.321619 6.703761 5.619207 7.964527 7.356102 8.020568 2.879996 2.744293 2.222491 0.966610 0.000000 3.675711 5.078601 3.172746 3.674561 3.595435 6.481338 7.576682 6.092339 6.529386 6.090691 6.204228 5.266594 5.932388 6.800464 6.266132 7.270824 6.629811 6.417043 6.126581 5.883546 5.655974 5.591174 4.873925 1.870403 2.336347 2.283248 5.745888 6.219830 4.924453 8.231322 7.692829 8.108520 3.244035 3.065759 2.459023 0.979406 1.517844 0.000000 3.746041 4.838131 4.556278 3.616528 2.744584 3.132679 5.578233 4.166001 4.617997 4.437566 5.095768 3.863707 4.349827 3.601738 3.465310 5.562387 5.352324 6.202510 5.960556 6.152174 4.306116 3.724014 4.133605 2.818947 1.883939 3.009771 2.875808 3.046750 1.941286 5.841565 5.524478 5.362696 3.951423 3.280972 3.994691 4.310660 4.499314 3.676700 0.000000 4.007891 4.925778 5.026809 3.681338 3.129743 2.543840 5.180231 3.541905 4.052110 4.608653 5.326569 3.431764 4.672018 3.222653 3.280695 5.156125 5.105096 6.496321 6.182721 6.581561 4.866914 4.242049 4.840676 3.307844 2.417966 3.335457 3.155201 3.057760 2.335333 5.505528 5.347514 4.947222 4.795124 4.041257 4.901960 5.143901 5.241149 4.461100 0.974841 0.000000 2.837786 3.913543 3.697474 2.951065 1.761672 3.071194 4.927798 3.840396 4.146563 3.678620 4.239464 3.430447 3.678625 3.429570 3.044558 4.892905 4.567536 5.249100 4.987912 5.200019 3.874901 3.488529 3.653661 2.841379 2.098205 2.799331 3.103231 3.181492 2.302953 5.275423 4.881977 4.935198 3.326134 2.518743 3.481126 3.911575 3.927093 3.416968 0.983160 1.542071 0.000000 4.665206 5.126702 5.956885 4.194201 4.036262 1.837918 4.302787 2.609783 3.058423 4.911869 5.657355 3.033927 5.256856 2.811606 3.188479 4.300069 4.596276 6.867956 6.457691 7.204681 5.898528 5.308457 6.093960 4.766264 4.032080 4.514376 4.155965 3.620188 3.651579 4.729348 4.909143 4.078601 6.256016 5.395832 6.505138 6.752681 6.672665 6.086061 2.818977 1.877744 3.028057 0.000000 4.160377 4.490484 5.497084 3.555062 3.825841 2.346841 3.778142 1.608073 2.141562 4.907334 5.519790 2.122349 5.402165 3.268116 3.439063 3.584847 3.884716 6.529339 6.000416 6.902381 6.247687 5.785847 6.375901 4.658277 4.084943 4.213526 4.872782 4.340338 4.325372 4.583190 4.812554 4.097770 6.324795 5.398191 6.556202 6.649001 6.438819 6.000919 3.200766 2.357701 3.173320 1.005499 0.000000 5.563098 6.000364 6.844944 4.966866 4.986808 2.485558 4.943382 3.087232 3.604878 5.798423 6.566010 3.642260 6.132835 3.435696 3.975735 4.932412 5.342229 7.794325 7.371617 8.155330 6.720674 6.066324 6.950558 5.357925 4.635086 5.152083 4.737258 4.190230 4.273616 5.340896 5.632853 4.624143 7.155991 6.316212 7.369172 7.540677 7.500265 6.815170 3.532120 2.558821 3.891661 0.961025 1.581923 0.000000 3.662365 3.874060 2.902451 4.990029 3.707499 7.078381 6.439909 7.159902 6.898360 4.256022 3.609158 6.478425 4.198376 6.845590 5.903509 6.401566 5.505134 2.772187 3.002739 1.814066 4.561943 5.290229 3.936105 6.014621 6.076770 5.736201 6.646827 6.828802 6.395232 6.736925 5.912165 7.122217 2.813236 2.904563 3.217822 4.117277 3.544342 4.800485 6.064741 6.701299 5.178132 7.722626 7.468661 8.679908 0.000000 3.636186 4.126121 2.984907 4.923135 3.356080 6.652102 6.526738 7.070516 6.890701 3.996190 3.542318 6.403749 3.750239 6.408681 5.504083 6.548981 5.710201 3.188770 3.471813 2.307664 3.812649 4.503625 3.084600 5.533392 5.509043 5.389489 5.871973 6.150567 5.623691 6.688733 5.835752 6.950588 1.881216 2.157674 2.357598 3.584806 3.203933 4.260023 5.425135 6.139631 4.604346 7.317567 7.177705 8.267415 0.979082 0.000000 2.052517 2.410057 3.022018 3.088179 0.980876 3.380838 3.549394 4.046591 3.804452 1.790214 2.052605 3.668076 2.178029 3.290946 2.406471 3.662960 3.103081 3.010700 2.816936 3.144057 3.255059 3.405190 3.173670 4.526906 4.103036 4.145270 3.957137 3.762559 3.644005 3.826572 3.206007 3.879591 3.042525 2.152982 3.660337 4.563596 4.189465 4.504167 3.224469 3.492022 2.292222 4.118485 3.957067 5.077260 3.728535 3.425665 0.000000 3.003590 3.307155 2.039635 4.239806 3.358867 6.938951 6.216685 6.590149 6.391011 4.463689 3.869566 5.838421 4.540595 6.836776 5.915645 6.038400 5.110875 3.002594 2.915014 2.188415 5.013058 5.620421 4.362723 5.394465 5.565031 5.030172 6.768895 6.925112 6.390842 6.766955 6.026858 7.137515 2.966252 2.846471 3.176907 3.639945 2.908258 4.262683 5.768122 6.368993 4.868646 7.368720 7.027414 8.312669 0.967705 1.514053 3.575540 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H29O15(1-)</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="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B" id="a1" x3="-0.877614" y3="-0.094742" z3="-1.514109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-0.195654" y3="0.930895" z3="-2.244895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="-2.279727" y3="0.113491" z3="-1.67042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-0.571598" y3="-1.361785" z3="-2.102596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-0.49198" y3="-0.087148" z3="-0.127899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="2.91804" y3="-0.886999" z3="1.119726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="3.050519" y3="1.379978" z3="-1.672832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="2.243315" y3="-1.783426" z3="-2.253771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="2.521249" y3="-0.842946" z3="-2.364284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="0.909918" y3="2.018996" z3="0.961062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="0.405785" y3="2.671877" z3="0.415808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="1.277377" y3="-1.758812" z3="-2.345164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="0.452764" y3="1.966606" z3="1.840511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a14" x3="2.916439" y3="-0.059245" z3="1.639104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="2.178733" y3="0.46898" z3="1.296571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a16" x3="2.672081" y3="0.905854" z3="-2.443021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.730703" y3="1.12997" z3="-2.45203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a18" x3="-0.578811" y3="3.448464" z3="-0.804087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-0.44016" y3="2.856786" z3="-1.556484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.516448" y3="3.283192" z3="-0.557445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a21" x3="-0.433241" y3="1.458156" z3="3.249253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="0.018918" y3="0.636746" z3="3.538963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.30931" y3="1.164104" z3="2.943555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a24" x3="-1.905615" y3="-3.377191" z3="-0.323817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.216182" y3="-3.221863" z3="0.351157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-1.54809" y3="-2.938704" z3="-1.108644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a27" x3="1.005703" y3="-0.907337" z3="3.646057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.828756" y3="-0.64463" z3="3.198119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.595595" y3="-1.518997" z3="3.005765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a30" x3="3.592618" y3="2.166657" z3="-0.095304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="2.74945" y3="2.432417" z3="0.311262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="3.866986" y3="1.435997" z3="0.480428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a33" x3="-2.568126" y3="0.512342" z3="1.623751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-1.838209" y3="0.256508" z3="1.021483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-3.219878" y3="-0.197532" z3="1.461603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a36" x3="-3.937558" y3="-1.49706" z3="0.219191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-3.711496" y3="-0.974356" z3="-0.561841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.338245" y3="-2.267597" z3="0.139629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a39" x3="0.148457" y3="-2.339275" z3="1.30406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="1.032047" y3="-2.588015" z3="0.975866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-0.069578" y3="-1.523208" z3="0.800971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a42" x3="2.743824" y3="-2.475724" z3="0.212234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="2.595161" y3="-2.257326" z3="-0.757936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="3.417339" y3="-3.160338" z3="0.247585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a45" x3="-3.133143" y3="2.510624" z3="-0.274121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-3.063218" y3="1.965034" z3="0.535843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="0.080587" y3="0.664823" z3="0.134447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="-3.109348" y3="1.841102" z3="-0.972424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H29BF3O15"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.7972096</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.15O.29H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8776,-.0947,-1.5141;-.1957,.9309,-2.2449;-2.2797,.1135,-1.6704;-.5716,-1.3618,-2.1026;-.492,-.0871,-.1279;2.918,-.887,1.1197;3.0505,1.38,-1.6728;2.2433,-1.7834,-2.2538;2.5212,-.8429,-2.3643;.9099,2.019,.9611;.4058,2.6719,.4158;1.2774,-1.7588,-2.3452;.4528,1.9666,1.8405;2.9164,-.0592,1.6391;2.1787,.469,1.2966;2.6721,.9059,-2.443;1.7307,1.13,-2.452;-.5788,3.4485,-.8041;-.4402,2.8568,-1.5565;-1.5164,3.2832,-.5574;-.4332,1.4582,3.2493;.0189,.6367,3.539;-1.3093,1.1641,2.9436;-1.9056,-3.3772,-.3238;-1.2162,-3.2219,.3512;-1.5481,-2.9387,-1.1086;1.0057,-.9073,3.6461;1.8288,-.6446,3.1981;.5956,-1.519,3.0058;3.5926,2.1667,-.0953;2.7494,2.4324,.3113;3.867,1.436,.4804;-2.5681,.5123,1.6238;-1.8382,.2565,1.0215;-3.2199,-.1975,1.4616;-3.9376,-1.4971,.2192;-3.7115,-.9744,-.5618;-3.3382,-2.2676,.1396;.1485,-2.3393,1.3041;1.032,-2.588,.9759;-.0696,-1.5232,.801;2.7438,-2.4757,.2122;2.5952,-2.2573,-.7579;3.4173,-3.1603,.2476;-3.1331,2.5106,-.2741;-3.0632,1.965,.5358;.0806,.6648,.1344;-3.1093,1.8411,-.9724;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2353839 0.1970215 0.1914362</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBasis=   592 RedAO= T EigKep=  6.49D-05  NBF=   592</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   592 1.00D-06 EigRej= -1.00D+00 NBFU=   592</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   610   610   610   610   610 MxSgAt=    48 MxSgA2=    48.</scalar>
                     </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">-1471.39326476563</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1471.39326477</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.466806087168e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.794008687118e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.711574607523e+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= 11323862024 LenY= 11323488092</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">PT207.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  5 22:21:23 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-24.56482 -24.56136 -24.55752 -19.05877 -19.04036 -19.03632 -19.03564 -19.03557 -19.03388 -19.03179 -19.03093 -19.02904 -19.02865 -19.02846 -19.02738 -19.02107 -19.02085 -19.01759 -6.77315 -1.11427 -1.07394 -1.06888 -0.95180 -0.93996 -0.93395 -0.93087 -0.92816 -0.92470 -0.92296 -0.92126 -0.91828 -0.91520 -0.91072 -0.90953 -0.90558 -0.90416 -0.89733 -0.49582 -0.47427 -0.46317 -0.45721 -0.45080 -0.44896 -0.44844 -0.44422 -0.44041 -0.43693 -0.43559 -0.43376 -0.43043 -0.42815 -0.42428 -0.42095 -0.41459 -0.41191 -0.36627 -0.35622 -0.34298 -0.33726 -0.33440 -0.32764 -0.32650 -0.32445 -0.32302 -0.31739 -0.31182 -0.31084 -0.30804 -0.30210 -0.29962 -0.29757 -0.28812 -0.28517 -0.28406 -0.28331 -0.26817 -0.25673 -0.24497 -0.23907 -0.23887 -0.23471 -0.23144 -0.23080 -0.22917 -0.22771 -0.22430 -0.22254 -0.22141 -0.22030 -0.21445 -0.21063</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="501">0.07446 0.09561 0.10558 0.11419 0.12521 0.14244 0.14684 0.15666 0.16005 0.17148 0.18077 0.18680 0.18893 0.19151 0.19510 0.20134 0.20633 0.21447 0.22493 0.22974 0.23049 0.23417 0.23582 0.23756 0.24222 0.24283 0.24800 0.25191 0.25740 0.26071 0.26236 0.26835 0.27274 0.27971 0.28290 0.28338 0.28623 0.28733 0.29213 0.29586 0.29808 0.30120 0.30583 0.30850 0.30984 0.31268 0.31452 0.32023 0.32301 0.32441 0.32652 0.33089 0.33213 0.33633 0.33956 0.34143 0.34397 0.34702 0.35014 0.35277 0.35582 0.35815 0.35970 0.36318 0.36431 0.36643 0.37083 0.37344 0.37712 0.38026 0.38474 0.38918 0.39487 0.39739 0.40249 0.40687 0.41316 0.42725 0.43619 0.44074 0.44738 0.44786 0.45308 0.45718 0.46447 0.46878 0.48188 0.49518 0.49687 0.51574 0.53150 0.53805 0.53885 0.54278 0.55019 0.55379 0.56298 0.57266 0.57551 0.58545 0.59563 0.59998 0.60541 0.60998 0.61254 0.61980 0.62319 0.62599 0.63234 0.63812 0.64342 0.64652 0.65016 0.66042 0.66300 0.66997 0.67371 0.68139 0.68280 0.69340 0.69814 0.70421 0.70625 0.71017 0.71569 0.71693 0.72430 0.73240 0.73918 0.74216 0.74359 0.75770 0.76601 0.76826 0.78065 0.78344 0.81289 0.82095 0.82329 0.85113 0.88426 0.95185 1.02199 1.03992 1.05064 1.05255 1.05634 1.06880 1.07178 1.07716 1.08163 1.08482 1.08894 1.09595 1.10266 1.10561 1.10880 1.11222 1.11829 1.12469 1.12849 1.13281 1.13769 1.13990 1.14690 1.15135 1.16393 1.16503 1.16940 1.17171 1.17765 1.18339 1.18552 1.18955 1.19059 1.19772 1.20834 1.21308 1.22120 1.22444 1.22644 1.22984 1.25293 1.26170 1.27059 1.28745 1.29845 1.31636 1.32472 1.34423 1.35094 1.35883 1.37070 1.37673 1.38019 1.38970 1.39563 1.39874 1.40476 1.41289 1.41971 1.42670 1.43584 1.43681 1.44920 1.45367 1.46709 1.46908 1.47456 1.48268 1.48670 1.48917 1.49452 1.49605 1.50360 1.50963 1.51492 1.52320 1.52858 1.53209 1.54234 1.54598 1.54813 1.55252 1.56845 1.57041 1.58219 1.58859 1.59519 1.59826 1.60823 1.61389 1.62250 1.62359 1.63294 1.63924 1.65214 1.65800 1.66546 1.67760 1.68180 1.68875 1.69146 1.71362 1.72080 1.72603 1.72982 1.73706 1.75623 1.76361 1.77342 1.78130 1.79384 1.80075 1.80567 1.80930 1.81982 1.82959 1.83814 1.84229 1.85248 1.85689 1.86804 1.88245 1.89151 1.90211 1.91178 1.91688 1.92609 1.93007 1.93454 1.96805 1.98211 1.99600 2.11792 2.14204 2.18759 2.19338 2.21502 2.23114 2.24728 2.25401 2.26201 2.27292 2.28678 2.29767 2.30876 2.32271 2.33346 2.33715 2.35620 2.36392 2.36678 2.38654 2.39947 2.40816 2.41426 2.41916 2.43697 2.45015 2.45755 2.47071 2.48524 2.49009 2.51516 2.53266 2.54818 2.57283 2.61044 2.61864 2.66814 2.70011 2.71322 2.73161 2.73699 2.74324 2.76344 2.76585 2.78129 2.78770 2.79682 2.80346 2.81677 2.82469 2.84272 2.85595 2.85836 2.86533 2.88460 2.89048 2.89893 2.92330 2.92855 2.95798 2.96073 2.97951 3.01819 3.10500 3.13728 3.16237 3.18341 3.18983 3.19119 3.19369 3.20132 3.20573 3.20794 3.21568 3.21698 3.22313 3.22592 3.22654 3.23420 3.23548 3.24383 3.24533 3.24796 3.25248 3.25922 3.26081 3.26408 3.26718 3.27396 3.27889 3.28352 3.28828 3.29758 3.32429 3.33984 3.38565 3.40318 3.42054 3.42773 3.43651 3.44129 3.44263 3.44388 3.45655 3.45776 3.46383 3.47130 3.47923 3.49150 3.66706 3.76041 3.77463 3.77865 3.78264 3.79140 3.80559 3.81155 3.82390 3.83381 3.85120 3.86382 3.86940 3.87797 3.89125 3.89996 3.90935 3.91843 3.92125 3.93991 3.94725 3.97139 3.98781 3.99522 4.00374 4.01089 4.01320 4.01504 4.01865 4.02260 4.02762 4.03158 4.03464 4.04384 4.05166 4.05922 4.06706 4.09109 4.13879 4.18767 4.30641 4.31648 4.47130 4.74959 4.76164 5.09913 5.10292 5.11325 5.12054 5.13089 5.13468 5.14236 5.14880 5.15471 5.15876 5.21330 5.21955 5.25034 5.29377 5.34717 5.45177 5.47402 5.48366 5.49154 5.50273 5.50923 5.51614 5.52287 5.53034 5.53453 5.55160 5.55742 5.57801 5.60116 5.63295 5.72092 5.73412 5.74317 5.75466 5.75876 5.76278 5.76633 5.77346 5.77404 5.78862 5.79822 5.80430 5.81182 5.85651 5.88281 6.48844 6.50516 6.52429 6.53459 6.55881 6.60375 6.67133 6.74729 6.77873 14.68792 49.99265 49.99663 49.99969 50.00577 50.01084 50.01223 50.01348 50.02302 50.02629 50.03091 50.04145 50.05117 50.05815 50.06575 50.10153 66.93948 66.95772 66.96800</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="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">1.254056 -0.499811 -0.503001 -0.467919 -1.149616 0.437739 0.406505 -0.630876 0.387404 -0.960782 0.461680 0.266509 0.438859 -0.747978 0.339409 -0.670927 0.264452 -0.635056 0.260867 0.366452 -0.687775 0.381151 0.319818 -0.611065 0.346661 0.264191 -0.669983 0.315564 0.352856 -0.609992 0.312722 0.297548 -0.821165 0.421683 0.390433 -0.629199 0.259242 0.367840 -0.840988 0.407707 0.427145 -0.809523 0.413824 0.298262 -0.595908 0.348765 0.478498 0.253720</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5420 -2.5959 -1.2976</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8580</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.6804 -160.3069 -165.9579</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.7883 6.5642 -1.3757</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.3654 4.0082 -1.6428 -14.7883 6.5642 -1.3757</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.8976 -50.1894 -78.1143 56.8728 -45.5306 14.7751 -47.2437 1.6137 3.5664 2.0194</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4246.1479 -3141.3375 -2968.8767 -312.5523 129.0211 -184.7462 0.2336 46.0379 -20.0499 -1252.4295 -1133.3626 -937.1631 7.8943 33.9289 38.2428</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="501">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="91">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
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                  </atom>
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                  <atom elementType="H" id="a46" x3="-1.962763" y3="2.869137" z3="1.212861">
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                  <atom elementType="H" id="a47" x3="-0.24207" y3="-0.032129" z3="0.615325">
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                  <atom elementType="H" id="a48" x3="-0.573019" y3="3.467086" z3="1.271409">
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               </atomArray>
               <bondArray/>
               <formula concise="H29BF3O15"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.7972096</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/B.3F.15O.29H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0749,1.3673,-.1058;1.7915,1.1601,1.1167;.685,2.738,-.159;1.9612,1.1384,-1.2047;-.0614,.4892,-.1957;.147,-3.2137,-.46;2.3259,-1.9666,2.1192;3.1709,-1.4374,-1.0435;3.1927,-1.522,-.0605;-.9631,-.9207,1.992;-.7641,-.1637,2.5961;2.9098,-.5155,-1.1977;-1.9205,-.8434,1.7417;-.4858,-3.2969,.2799;-.5313,-2.4199,.6916;2.9881,-1.3923,1.6798;2.6225,-.497,1.7142;-.1391,1.306,3.3103;.711,1.3843,2.8559;-.6643,2.048,2.9348;-3.428,-.6365,.8975;-3.3794,-1.272,.1512;-3.401,.2412,.4778;.2409,1.4099,-3.6485;-.1643,.5438,-3.4463;1.0035,1.4402,-3.054;-2.8387,-2.4256,-1.1702;-2.1877,-2.973,-.6973;-2.2808,-1.8904,-1.7657;.9224,-2.9546,2.7939;.2025,-2.3012,2.8362;.6291,-3.5235,2.0653;-2.5116,1.8056,-.2386;-1.6541,1.3315,-.269;-2.4586,2.367,-1.0366;-1.3274,3.3188,-2.2864;-.6304,3.4795,-1.6363;-.898,2.6958,-2.9083;-.7236,-.9467,-2.439;-.0646,-1.6645,-2.4666;-.4932,-.4452,-1.6253;1.2172,-2.9258,-1.9262;2.013,-2.3917,-1.6219;1.5512,-3.6486,-2.4643;-1.3478,3.3148,1.8308;-1.9628,2.8691,1.2129;-.2421,-.0321,.6153;-.573,3.4671,1.2714;</scalar>
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            <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=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF36/opt-b3lyp.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,163=2,172=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=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3</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=1,40=2,113=1,114=1,124=2103/1,12</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">Wavefunction 14H2OBF3OH CONF36 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="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="48">11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="48">11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="48">3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="48">2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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">611</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">592</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">592</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">916</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">611</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">91</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2144.2962073091</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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=141</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0614796477</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 1.432149 0.000000 1.426083 2.311175 0.000000 1.430161 2.327652 2.298025 0.000000 1.438871 2.367677 2.369740 2.351695 0.000000 4.687404 4.931583 5.983534 4.773507 3.718140 0.000000 4.198836 3.326645 5.478641 4.563079 4.133832 3.599322 0.000000 3.624770 3.649136 4.939281 2.850329 3.857270 3.555182 3.316050 0.000000 3.582580 3.246895 4.944248 3.146963 3.827819 3.506810 2.387388 0.986896 0.000000 3.713439 3.561519 4.552964 4.796934 2.754449 3.535893 3.453681 5.154756 4.673866 0.000000 3.609138 3.236061 4.255545 4.854696 2.951918 4.412769 3.609160 5.509347 4.955611 0.988790 0.000000 2.846712 3.068289 4.076001 1.906614 3.292620 3.931578 3.667160 0.970565 1.544796 5.033685 5.292792 0.000000 4.156024 4.264233 4.819458 5.260760 2.997512 3.839294 4.408632 5.833692 5.463745 0.992554 1.590406 5.663797 0.000000 4.933442 5.074540 6.163029 5.278574 3.839322 0.977207 3.613622 4.310496 4.098473 2.967314 3.906260 4.631355 3.195986 0.000000 4.190342 4.288713 5.367241 4.740291 3.077515 1.554519 3.226031 4.205048 3.903886 2.031011 2.961729 4.363225 2.348983 0.969825 0.000000 3.803210 2.874680 5.073968 3.972346 4.044394 3.995996 0.980408 2.729813 1.757057 3.991502 4.053128 3.009189 4.939556 4.201770 3.797209 0.000000 3.030336 1.947662 4.210426 3.410504 3.438500 4.270291 1.552922 2.964786 2.127219 3.621223 3.515307 2.926088 4.556204 4.422396 3.832707 0.967731 0.000000 3.625980 2.925900 3.842616 4.982437 3.600739 5.892815 4.266778 6.118714 5.519130 2.715777 1.749475 5.738997 3.202179 5.521773 4.571010 4.440639 3.664013 0.000000 2.984071 2.059793 3.304944 4.255802 3.272657 5.696976 3.792010 5.405443 4.807338 2.977019 2.154008 4.987554 3.623439 5.475562 4.549740 3.778641 2.914883 0.967166 0.000000 3.568439 3.182025 3.445042 4.985584 3.548695 6.314118 5.071834 6.533296 6.049188 3.129107 2.239622 6.035164 3.370666 5.970528 5.001152 5.172129 4.332414 0.983519 1.529149 0.000000 5.029769 5.524501 5.424096 6.050909 3.714373 4.611477 6.030722 6.924961 6.748028 2.711905 3.194603 6.676271 1.740138 4.014404 3.407909 6.507691 6.106962 4.517973 5.005129 4.358330 0.000000 5.183858 5.795307 5.717975 6.014152 3.772388 4.071783 6.075014 6.660401 6.580234 3.057788 3.747735 6.476524 2.200338 3.534048 3.117895 6.549491 6.250238 5.208178 5.576998 5.112883 0.981373 0.000000 4.652077 5.311744 4.830555 5.691043 3.415770 5.040224 6.353403 6.951350 6.846501 3.096141 3.406528 6.573046 2.228367 4.588586 3.919464 6.703235 6.193156 4.449354 4.885789 4.097613 0.973352 1.548162 0.000000 3.639787 5.017382 3.760075 3.000920 3.586243 5.617163 7.000983 4.845455 5.493909 6.220689 6.517733 4.103222 6.229160 6.173656 5.839571 6.617462 6.169814 6.969982 6.521464 6.675832 6.189935 5.893775 5.626247 0.000000 3.656874 5.002636 4.042584 3.145836 3.252754 4.809791 6.593800 4.563209 5.196274 5.688487 6.113194 3.953290 5.650112 5.360925 5.103096 6.321714 5.956546 6.799566 6.418043 6.575063 5.560084 5.155235 5.095675 0.977258 0.000000 2.949925 4.253698 3.188538 2.104317 3.195090 5.396429 6.333760 4.125620 4.746404 5.907983 6.133531 3.302179 6.063249 5.981089 5.593440 5.862681 5.395301 6.467470 5.917412 6.246343 6.290193 6.069564 5.771513 0.967496 1.523601 0.000000 5.552883 6.286945 6.332541 5.978413 4.142283 3.168563 6.140330 6.091567 6.198809 3.972630 4.858516 6.057520 3.438791 2.897935 2.964850 6.568207 6.470156 6.425533 6.582216 6.449124 2.797065 1.835595 3.184912 5.507799 4.598932 5.766757 0.000000 5.461859 6.017219 6.415376 5.862900 4.093775 2.359025 5.414601 5.584964 5.608850 3.597720 4.556898 5.680969 3.248847 1.989034 2.231255 5.910808 5.923091 6.210270 6.325673 6.381413 3.088844 2.243572 3.630948 5.815191 4.900916 5.934144 0.973180 0.000000 4.962672 5.847861 5.727059 5.242367 3.612874 3.057828 6.026605 5.517937 5.744791 4.098414 4.930246 5.399517 3.677994 3.063487 3.062633 6.315138 6.171955 6.369448 6.405808 6.341783 3.159308 2.294359 3.291134 4.560160 3.637202 4.851733 0.975853 1.523877 0.000000 5.206718 4.527566 6.417236 5.815481 4.665258 3.355022 1.844270 4.699229 3.918394 2.886969 3.266862 5.082472 3.694060 2.901729 2.611224 2.819360 3.177358 4.421111 4.344493 5.250027 5.281626 5.321640 5.853945 7.811340 7.236023 7.315630 5.489932 4.675594 5.672990 0.000000 4.782688 4.178773 5.881930 5.590353 4.128914 3.420608 2.266031 4.960736 4.235401 1.994251 2.358185 5.175906 2.798276 2.828326 2.269721 3.149993 3.220248 3.654269 3.720508 4.435804 4.439650 4.593288 5.001111 7.471579 6.906425 7.023811 5.031448 4.318546 5.245294 0.973065 0.000000 5.369597 4.918085 6.645092 5.848130 4.657318 2.589500 2.303538 4.525134 3.885483 3.052072 3.675797 4.989675 3.713257 2.117031 2.109836 3.202406 3.640971 5.046297 4.971836 5.785384 5.114570 4.980066 5.738898 7.558870 6.895721 7.140462 4.868199 3.983620 5.080483 0.969850 1.506770 0.000000 3.615598 4.557437 3.330739 4.624299 2.781735 5.684208 6.571866 6.592094 6.606283 3.847850 3.868703 5.974807 3.359709 5.514291 4.758319 6.644792 5.955954 4.297974 4.487599 3.679844 2.845093 3.221228 1.936825 4.400047 4.170317 4.518426 4.344821 4.811423 4.005675 6.606563 5.803958 6.600832 0.000000 2.734108 3.717797 2.731618 3.739391 1.803195 4.892767 5.693960 5.616713 5.628241 3.265305 3.352069 5.010260 2.973853 4.804980 4.031953 5.724261 5.056220 3.886821 3.919426 3.428901 2.894970 3.151382 2.190394 3.875325 3.596571 3.851102 4.041134 4.358489 3.607381 5.864279 5.126950 5.850913 0.980284 0.000000 3.788354 4.915019 3.284843 4.590467 3.159134 6.185975 7.185478 6.794523 6.929250 4.713677 4.740531 6.095438 4.279645 6.140441 5.442102 7.153931 6.448801 5.040027 5.115128 4.369630 3.701667 3.937162 2.774978 3.876241 3.794004 4.112793 4.809490 5.357620 4.323024 7.377225 6.623654 7.338580 0.977238 1.519495 0.000000 3.786038 5.095933 2.985450 4.091294 3.739029 6.941352 7.790399 6.663389 6.987017 6.034156 6.023564 5.817214 5.822421 7.145680 6.514221 7.519887 6.794549 6.065187 5.860101 5.414401 5.494980 5.588176 4.627271 2.821090 3.224632 3.090476 6.043758 6.546070 5.321180 8.380053 7.756632 8.341581 2.808172 2.850603 1.935826 0.000000 3.116315 4.338640 2.112421 3.518947 3.367600 6.840033 7.245828 6.243157 6.489467 5.712867 5.585948 5.355788 5.635744 7.043515 6.342847 6.915496 6.133395 5.425287 5.135036 4.790090 5.584667 5.773061 4.757237 3.015209 3.480151 2.972875 6.321619 6.703761 5.619207 7.964527 7.356102 8.020568 2.879996 2.744293 2.222491 0.966610 0.000000 3.675711 5.078601 3.172746 3.674561 3.595435 6.481338 7.576682 6.092339 6.529386 6.090691 6.204228 5.266594 5.932388 6.800464 6.266132 7.270824 6.629811 6.417043 6.126581 5.883546 5.655974 5.591174 4.873925 1.870403 2.336347 2.283248 5.745888 6.219830 4.924453 8.231322 7.692829 8.108520 3.244035 3.065759 2.459023 0.979406 1.517844 0.000000 3.746041 4.838131 4.556278 3.616528 2.744584 3.132679 5.578233 4.166001 4.617997 4.437566 5.095768 3.863707 4.349827 3.601738 3.465310 5.562387 5.352324 6.202510 5.960556 6.152174 4.306116 3.724014 4.133605 2.818947 1.883939 3.009771 2.875808 3.046750 1.941286 5.841565 5.524478 5.362696 3.951423 3.280972 3.994691 4.310660 4.499314 3.676700 0.000000 4.007891 4.925778 5.026809 3.681338 3.129743 2.543840 5.180231 3.541905 4.052110 4.608653 5.326569 3.431764 4.672018 3.222653 3.280695 5.156125 5.105096 6.496321 6.182721 6.581561 4.866914 4.242049 4.840676 3.307844 2.417966 3.335457 3.155201 3.057760 2.335333 5.505528 5.347514 4.947222 4.795124 4.041257 4.901960 5.143901 5.241149 4.461100 0.974841 0.000000 2.837786 3.913543 3.697474 2.951065 1.761672 3.071194 4.927798 3.840396 4.146563 3.678620 4.239464 3.430447 3.678625 3.429570 3.044558 4.892905 4.567536 5.249100 4.987912 5.200019 3.874901 3.488529 3.653661 2.841379 2.098205 2.799331 3.103231 3.181492 2.302953 5.275423 4.881977 4.935198 3.326134 2.518743 3.481126 3.911575 3.927093 3.416968 0.983160 1.542071 0.000000 4.665206 5.126702 5.956885 4.194201 4.036262 1.837918 4.302787 2.609783 3.058423 4.911869 5.657355 3.033927 5.256856 2.811606 3.188479 4.300069 4.596276 6.867956 6.457691 7.204681 5.898528 5.308457 6.093960 4.766264 4.032080 4.514376 4.155965 3.620188 3.651579 4.729348 4.909143 4.078601 6.256016 5.395832 6.505138 6.752681 6.672665 6.086061 2.818977 1.877744 3.028057 0.000000 4.160377 4.490484 5.497084 3.555062 3.825841 2.346841 3.778142 1.608073 2.141562 4.907334 5.519790 2.122349 5.402165 3.268116 3.439063 3.584847 3.884716 6.529339 6.000416 6.902381 6.247687 5.785847 6.375901 4.658277 4.084943 4.213526 4.872782 4.340338 4.325372 4.583190 4.812554 4.097770 6.324795 5.398191 6.556202 6.649001 6.438819 6.000919 3.200766 2.357701 3.173320 1.005499 0.000000 5.563098 6.000364 6.844944 4.966866 4.986808 2.485558 4.943382 3.087232 3.604878 5.798423 6.566010 3.642260 6.132835 3.435696 3.975735 4.932412 5.342229 7.794325 7.371617 8.155330 6.720674 6.066324 6.950558 5.357925 4.635086 5.152083 4.737258 4.190230 4.273616 5.340896 5.632853 4.624143 7.155991 6.316212 7.369172 7.540677 7.500265 6.815170 3.532120 2.558821 3.891661 0.961025 1.581923 0.000000 3.662365 3.874060 2.902451 4.990029 3.707499 7.078381 6.439909 7.159902 6.898360 4.256022 3.609158 6.478425 4.198376 6.845590 5.903509 6.401566 5.505134 2.772187 3.002739 1.814066 4.561943 5.290229 3.936105 6.014621 6.076770 5.736201 6.646827 6.828802 6.395232 6.736925 5.912165 7.122217 2.813236 2.904563 3.217822 4.117277 3.544342 4.800485 6.064741 6.701299 5.178132 7.722626 7.468661 8.679908 0.000000 3.636186 4.126121 2.984907 4.923135 3.356080 6.652102 6.526738 7.070516 6.890701 3.996190 3.542318 6.403749 3.750239 6.408681 5.504083 6.548981 5.710201 3.188770 3.471813 2.307664 3.812649 4.503625 3.084600 5.533392 5.509043 5.389489 5.871973 6.150567 5.623691 6.688733 5.835752 6.950588 1.881216 2.157674 2.357598 3.584806 3.203933 4.260023 5.425135 6.139631 4.604346 7.317567 7.177705 8.267415 0.979082 0.000000 2.052517 2.410057 3.022018 3.088179 0.980876 3.380838 3.549394 4.046591 3.804452 1.790214 2.052605 3.668076 2.178029 3.290946 2.406471 3.662960 3.103081 3.010700 2.816936 3.144057 3.255059 3.405190 3.173670 4.526906 4.103036 4.145270 3.957137 3.762559 3.644005 3.826572 3.206007 3.879591 3.042525 2.152982 3.660337 4.563596 4.189465 4.504167 3.224469 3.492022 2.292222 4.118485 3.957067 5.077260 3.728535 3.425665 0.000000 3.003590 3.307155 2.039635 4.239806 3.358867 6.938951 6.216685 6.590149 6.391011 4.463689 3.869566 5.838421 4.540595 6.836776 5.915645 6.038400 5.110875 3.002594 2.915014 2.188415 5.013058 5.620421 4.362723 5.394465 5.565031 5.030172 6.768895 6.925112 6.390842 6.766955 6.026858 7.137515 2.966252 2.846471 3.176907 3.639945 2.908258 4.262683 5.768122 6.368993 4.868646 7.368720 7.027414 8.312669 0.967705 1.514053 3.575540 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H29O15(1-)</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="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B" id="a1" x3="-0.877614" y3="-0.094742" z3="-1.514109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-0.195654" y3="0.930895" z3="-2.244895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="-2.279727" y3="0.113491" z3="-1.67042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-0.571598" y3="-1.361785" z3="-2.102596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-0.49198" y3="-0.087148" z3="-0.127899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="2.91804" y3="-0.886999" z3="1.119726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="3.050519" y3="1.379978" z3="-1.672832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="2.243315" y3="-1.783426" z3="-2.253771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="2.521249" y3="-0.842946" z3="-2.364284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="0.909918" y3="2.018996" z3="0.961062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="0.405785" y3="2.671877" z3="0.415808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="1.277377" y3="-1.758812" z3="-2.345164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="0.452764" y3="1.966606" z3="1.840511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a14" x3="2.916439" y3="-0.059245" z3="1.639104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="2.178733" y3="0.46898" z3="1.296571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a16" x3="2.672081" y3="0.905854" z3="-2.443021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.730703" y3="1.12997" z3="-2.45203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a18" x3="-0.578811" y3="3.448464" z3="-0.804087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-0.44016" y3="2.856786" z3="-1.556484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.516448" y3="3.283192" z3="-0.557445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a21" x3="-0.433241" y3="1.458156" z3="3.249253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="0.018918" y3="0.636746" z3="3.538963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.30931" y3="1.164104" z3="2.943555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a24" x3="-1.905615" y3="-3.377191" z3="-0.323817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.216182" y3="-3.221863" z3="0.351157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-1.54809" y3="-2.938704" z3="-1.108644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a27" x3="1.005703" y3="-0.907337" z3="3.646057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.828756" y3="-0.64463" z3="3.198119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.595595" y3="-1.518997" z3="3.005765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a30" x3="3.592618" y3="2.166657" z3="-0.095304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="2.74945" y3="2.432417" z3="0.311262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="3.866986" y3="1.435997" z3="0.480428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a33" x3="-2.568126" y3="0.512342" z3="1.623751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-1.838209" y3="0.256508" z3="1.021483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-3.219878" y3="-0.197532" z3="1.461603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a36" x3="-3.937558" y3="-1.49706" z3="0.219191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-3.711496" y3="-0.974356" z3="-0.561841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.338245" y3="-2.267597" z3="0.139629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a39" x3="0.148457" y3="-2.339275" z3="1.30406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="1.032047" y3="-2.588015" z3="0.975866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-0.069578" y3="-1.523208" z3="0.800971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a42" x3="2.743824" y3="-2.475724" z3="0.212234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="2.595161" y3="-2.257326" z3="-0.757936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="3.417339" y3="-3.160338" z3="0.247585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a45" x3="-3.133143" y3="2.510624" z3="-0.274121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-3.063218" y3="1.965034" z3="0.535843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="0.080587" y3="0.664823" z3="0.134447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="-3.109348" y3="1.841102" z3="-0.972424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H29BF3O15"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.7972096</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.15O.29H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8776,-.0947,-1.5141;-.1957,.9309,-2.2449;-2.2797,.1135,-1.6704;-.5716,-1.3618,-2.1026;-.492,-.0871,-.1279;2.918,-.887,1.1197;3.0505,1.38,-1.6728;2.2433,-1.7834,-2.2538;2.5212,-.8429,-2.3643;.9099,2.019,.9611;.4058,2.6719,.4158;1.2774,-1.7588,-2.3452;.4528,1.9666,1.8405;2.9164,-.0592,1.6391;2.1787,.469,1.2966;2.6721,.9059,-2.443;1.7307,1.13,-2.452;-.5788,3.4485,-.8041;-.4402,2.8568,-1.5565;-1.5164,3.2832,-.5574;-.4332,1.4582,3.2493;.0189,.6367,3.539;-1.3093,1.1641,2.9436;-1.9056,-3.3772,-.3238;-1.2162,-3.2219,.3512;-1.5481,-2.9387,-1.1086;1.0057,-.9073,3.6461;1.8288,-.6446,3.1981;.5956,-1.519,3.0058;3.5926,2.1667,-.0953;2.7494,2.4324,.3113;3.867,1.436,.4804;-2.5681,.5123,1.6238;-1.8382,.2565,1.0215;-3.2199,-.1975,1.4616;-3.9376,-1.4971,.2192;-3.7115,-.9744,-.5618;-3.3382,-2.2676,.1396;.1485,-2.3393,1.3041;1.032,-2.588,.9759;-.0696,-1.5232,.801;2.7438,-2.4757,.2122;2.5952,-2.2573,-.7579;3.4173,-3.1603,.2476;-3.1331,2.5106,-.2741;-3.0632,1.965,.5358;.0806,.6648,.1344;-3.1093,1.8411,-.9724;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2353839 0.1970215 0.1914362</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBasis=   592 RedAO= T EigKep=  6.49D-05  NBF=   592</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   592 1.00D-06 EigRej= -1.00D+00 NBFU=   592</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   610   610   610   610   610 MxSgAt=    48 MxSgA2=    48.</scalar>
                     </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">-1471.39326476563</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1471.39326477</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.466806087168e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.794008687118e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.711574607523e+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= 11323862024 LenY= 11323488092</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">PT33676.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  5 23:42:38 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-24.56482 -24.56136 -24.55752 -19.05877 -19.04036 -19.03632 -19.03564 -19.03557 -19.03388 -19.03179 -19.03093 -19.02904 -19.02865 -19.02846 -19.02738 -19.02107 -19.02085 -19.01759 -6.77315 -1.11427 -1.07394 -1.06888 -0.95180 -0.93996 -0.93395 -0.93087 -0.92816 -0.92470 -0.92296 -0.92126 -0.91828 -0.91520 -0.91072 -0.90953 -0.90558 -0.90416 -0.89733 -0.49582 -0.47427 -0.46317 -0.45721 -0.45080 -0.44896 -0.44844 -0.44422 -0.44041 -0.43693 -0.43559 -0.43376 -0.43043 -0.42815 -0.42428 -0.42095 -0.41459 -0.41191 -0.36627 -0.35622 -0.34298 -0.33726 -0.33440 -0.32764 -0.32650 -0.32445 -0.32302 -0.31739 -0.31182 -0.31084 -0.30804 -0.30210 -0.29962 -0.29757 -0.28812 -0.28517 -0.28406 -0.28331 -0.26817 -0.25673 -0.24497 -0.23907 -0.23887 -0.23471 -0.23144 -0.23080 -0.22917 -0.22771 -0.22430 -0.22254 -0.22141 -0.22030 -0.21445 -0.21063</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="501">0.07446 0.09561 0.10558 0.11419 0.12521 0.14244 0.14684 0.15666 0.16005 0.17148 0.18077 0.18680 0.18893 0.19151 0.19510 0.20134 0.20633 0.21447 0.22493 0.22974 0.23049 0.23417 0.23582 0.23756 0.24222 0.24283 0.24800 0.25191 0.25740 0.26071 0.26236 0.26835 0.27274 0.27971 0.28290 0.28338 0.28623 0.28733 0.29213 0.29586 0.29808 0.30120 0.30583 0.30850 0.30984 0.31268 0.31452 0.32023 0.32301 0.32441 0.32652 0.33089 0.33213 0.33633 0.33956 0.34143 0.34397 0.34702 0.35014 0.35277 0.35582 0.35815 0.35970 0.36318 0.36431 0.36643 0.37083 0.37344 0.37712 0.38026 0.38474 0.38918 0.39487 0.39739 0.40249 0.40687 0.41316 0.42725 0.43619 0.44074 0.44738 0.44786 0.45308 0.45718 0.46447 0.46878 0.48188 0.49518 0.49687 0.51574 0.53150 0.53805 0.53885 0.54278 0.55019 0.55379 0.56298 0.57266 0.57551 0.58545 0.59563 0.59998 0.60541 0.60998 0.61254 0.61980 0.62319 0.62599 0.63234 0.63812 0.64342 0.64652 0.65016 0.66042 0.66300 0.66997 0.67371 0.68139 0.68280 0.69340 0.69814 0.70421 0.70625 0.71017 0.71569 0.71693 0.72430 0.73240 0.73918 0.74216 0.74359 0.75770 0.76601 0.76826 0.78065 0.78344 0.81289 0.82095 0.82329 0.85113 0.88426 0.95185 1.02199 1.03992 1.05064 1.05255 1.05634 1.06880 1.07178 1.07716 1.08163 1.08482 1.08894 1.09595 1.10266 1.10561 1.10880 1.11222 1.11829 1.12469 1.12849 1.13281 1.13769 1.13990 1.14690 1.15135 1.16393 1.16503 1.16940 1.17171 1.17765 1.18339 1.18552 1.18955 1.19059 1.19772 1.20834 1.21308 1.22120 1.22444 1.22644 1.22984 1.25293 1.26170 1.27059 1.28745 1.29845 1.31636 1.32472 1.34423 1.35094 1.35883 1.37070 1.37673 1.38019 1.38970 1.39563 1.39874 1.40476 1.41289 1.41971 1.42670 1.43584 1.43681 1.44920 1.45367 1.46709 1.46908 1.47456 1.48268 1.48670 1.48917 1.49452 1.49605 1.50360 1.50963 1.51492 1.52320 1.52858 1.53209 1.54234 1.54598 1.54813 1.55252 1.56845 1.57041 1.58219 1.58859 1.59519 1.59826 1.60823 1.61389 1.62250 1.62359 1.63294 1.63924 1.65214 1.65800 1.66546 1.67760 1.68180 1.68875 1.69146 1.71362 1.72080 1.72603 1.72982 1.73706 1.75623 1.76361 1.77342 1.78130 1.79384 1.80075 1.80567 1.80930 1.81982 1.82959 1.83814 1.84229 1.85248 1.85689 1.86804 1.88245 1.89151 1.90211 1.91178 1.91688 1.92609 1.93007 1.93454 1.96805 1.98211 1.99600 2.11792 2.14204 2.18759 2.19338 2.21502 2.23114 2.24728 2.25401 2.26201 2.27292 2.28678 2.29767 2.30876 2.32271 2.33346 2.33715 2.35620 2.36392 2.36678 2.38654 2.39947 2.40816 2.41426 2.41916 2.43697 2.45015 2.45755 2.47071 2.48524 2.49009 2.51516 2.53266 2.54818 2.57283 2.61044 2.61864 2.66814 2.70011 2.71322 2.73161 2.73699 2.74324 2.76344 2.76585 2.78129 2.78770 2.79682 2.80346 2.81677 2.82469 2.84272 2.85595 2.85836 2.86533 2.88460 2.89048 2.89893 2.92330 2.92855 2.95798 2.96073 2.97951 3.01819 3.10500 3.13728 3.16237 3.18341 3.18983 3.19119 3.19369 3.20132 3.20573 3.20794 3.21568 3.21698 3.22313 3.22592 3.22654 3.23420 3.23548 3.24383 3.24533 3.24796 3.25248 3.25922 3.26081 3.26408 3.26718 3.27396 3.27889 3.28352 3.28828 3.29758 3.32429 3.33984 3.38565 3.40318 3.42054 3.42773 3.43651 3.44129 3.44263 3.44388 3.45655 3.45776 3.46383 3.47130 3.47923 3.49150 3.66706 3.76041 3.77463 3.77865 3.78264 3.79140 3.80559 3.81155 3.82390 3.83381 3.85120 3.86382 3.86940 3.87797 3.89125 3.89996 3.90935 3.91843 3.92125 3.93991 3.94725 3.97139 3.98781 3.99522 4.00374 4.01089 4.01320 4.01504 4.01865 4.02260 4.02762 4.03158 4.03464 4.04384 4.05166 4.05922 4.06706 4.09109 4.13879 4.18767 4.30641 4.31648 4.47130 4.74959 4.76164 5.09913 5.10292 5.11325 5.12054 5.13089 5.13468 5.14236 5.14880 5.15471 5.15876 5.21330 5.21955 5.25034 5.29377 5.34717 5.45177 5.47402 5.48366 5.49154 5.50273 5.50923 5.51614 5.52287 5.53034 5.53453 5.55160 5.55742 5.57801 5.60116 5.63295 5.72092 5.73412 5.74317 5.75466 5.75876 5.76278 5.76633 5.77346 5.77404 5.78862 5.79822 5.80430 5.81182 5.85651 5.88281 6.48844 6.50516 6.52429 6.53459 6.55881 6.60375 6.67133 6.74729 6.77873 14.68792 49.99265 49.99663 49.99969 50.00577 50.01084 50.01223 50.01348 50.02302 50.02629 50.03091 50.04145 50.05117 50.05815 50.06575 50.10153 66.93948 66.95772 66.96800</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="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">1.254056 -0.499811 -0.503001 -0.467919 -1.149616 0.437739 0.406505 -0.630876 0.387404 -0.960782 0.461680 0.266509 0.438859 -0.747978 0.339409 -0.670927 0.264452 -0.635056 0.260867 0.366452 -0.687775 0.381151 0.319818 -0.611065 0.346661 0.264191 -0.669983 0.315564 0.352856 -0.609992 0.312722 0.297548 -0.821165 0.421683 0.390433 -0.629199 0.259242 0.367840 -0.840988 0.407707 0.427145 -0.809523 0.413824 0.298262 -0.595908 0.348765 0.478498 0.253720</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5420 -2.5959 -1.2976</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8580</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.6804 -160.3069 -165.9579</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.7883 6.5642 -1.3757</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.3654 4.0082 -1.6428 -14.7883 6.5642 -1.3757</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.8976 -50.1894 -78.1143 56.8728 -45.5306 14.7751 -47.2437 1.6137 3.5664 2.0194</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4246.1479 -3141.3375 -2968.8767 -312.5523 129.0211 -184.7462 0.2336 46.0379 -20.0499 -1252.4295 -1133.3626 -937.1631 7.8943 33.9289 38.2428</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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            </module>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(BF3H29O15)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(3df,2p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</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(3df,2p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3bj</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="B" id="a1" x3="1.074893" y3="1.367288" z3="-0.10583">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="F" id="a2" x3="1.791546" y3="1.160104" z3="1.116682">
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                     </property>
                  </atom>
                  <atom elementType="F" id="a3" x3="0.684983" y3="2.738003" z3="-0.158969">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                  </atom>
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                        <scalar dataType="xsd:integer">0</scalar>
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                        <scalar dataType="xsd:integer">0</scalar>
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                        <scalar dataType="xsd:integer">0</scalar>
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H" id="a37" x3="-0.630386" y3="3.479453" z3="-1.636257">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a38" x3="-0.897966" y3="2.695766" z3="-2.908297">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a39" x3="-0.72362" y3="-0.94669" z3="-2.438999">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a40" x3="-0.064586" y3="-1.664483" z3="-2.46658">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a41" x3="-0.493199" y3="-0.445228" z3="-1.625337">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a42" x3="1.217246" y3="-2.925753" z3="-1.926182">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H" id="a43" x3="2.013022" y3="-2.391713" z3="-1.62193">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a44" x3="1.551246" y3="-3.648581" z3="-2.464263">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a45" x3="-1.347832" y3="3.314791" z3="1.830805">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a46" x3="-1.962763" y3="2.869137" z3="1.212861">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a47" x3="-0.24207" y3="-0.032129" z3="0.615325">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H" id="a48" x3="-0.573019" y3="3.467086" z3="1.271409">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="H29BF3O15"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.7972096</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/B.3F.15O.29H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0749,1.3673,-.1058;1.7915,1.1601,1.1167;.685,2.738,-.159;1.9612,1.1384,-1.2047;-.0614,.4892,-.1957;.147,-3.2137,-.46;2.3259,-1.9666,2.1192;3.1709,-1.4374,-1.0435;3.1927,-1.522,-.0605;-.9631,-.9207,1.992;-.7641,-.1637,2.5961;2.9098,-.5155,-1.1977;-1.9205,-.8434,1.7417;-.4858,-3.2969,.2799;-.5313,-2.4199,.6916;2.9881,-1.3923,1.6798;2.6225,-.497,1.7142;-.1391,1.306,3.3103;.711,1.3843,2.8559;-.6643,2.048,2.9348;-3.428,-.6365,.8975;-3.3794,-1.272,.1512;-3.401,.2412,.4778;.2409,1.4099,-3.6485;-.1643,.5438,-3.4463;1.0035,1.4402,-3.054;-2.8387,-2.4256,-1.1702;-2.1877,-2.973,-.6973;-2.2808,-1.8904,-1.7657;.9224,-2.9546,2.7939;.2025,-2.3012,2.8362;.6291,-3.5235,2.0653;-2.5116,1.8056,-.2386;-1.6541,1.3315,-.269;-2.4586,2.367,-1.0366;-1.3274,3.3188,-2.2864;-.6304,3.4795,-1.6363;-.898,2.6958,-2.9083;-.7236,-.9467,-2.439;-.0646,-1.6645,-2.4666;-.4932,-.4452,-1.6253;1.2172,-2.9258,-1.9262;2.013,-2.3917,-1.6219;1.5512,-3.6486,-2.4643;-1.3478,3.3148,1.8308;-1.9628,2.8691,1.2129;-.2421,-.0321,.6153;-.573,3.4671,1.2714;</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=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF36/opt-b3lyp.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re</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=41/1,2,3</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 14H2OBF3OH CONF36 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="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="48">11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="48">11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="48">3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="48">2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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">1116</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">1002</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1002</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1421</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1116</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">91</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2144.2962073091</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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=141</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0614796477</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 1.432149 0.000000 1.426083 2.311175 0.000000 1.430161 2.327652 2.298025 0.000000 1.438871 2.367677 2.369740 2.351695 0.000000 4.687404 4.931583 5.983534 4.773507 3.718140 0.000000 4.198836 3.326645 5.478641 4.563079 4.133832 3.599322 0.000000 3.624770 3.649136 4.939281 2.850329 3.857270 3.555182 3.316050 0.000000 3.582580 3.246895 4.944248 3.146963 3.827819 3.506810 2.387388 0.986896 0.000000 3.713439 3.561519 4.552964 4.796934 2.754449 3.535893 3.453681 5.154756 4.673866 0.000000 3.609138 3.236061 4.255545 4.854696 2.951918 4.412769 3.609160 5.509347 4.955611 0.988790 0.000000 2.846712 3.068289 4.076001 1.906614 3.292620 3.931578 3.667160 0.970565 1.544796 5.033685 5.292792 0.000000 4.156024 4.264233 4.819458 5.260760 2.997512 3.839294 4.408632 5.833692 5.463745 0.992554 1.590406 5.663797 0.000000 4.933442 5.074540 6.163029 5.278574 3.839322 0.977207 3.613622 4.310496 4.098473 2.967314 3.906260 4.631355 3.195986 0.000000 4.190342 4.288713 5.367241 4.740291 3.077515 1.554519 3.226031 4.205048 3.903886 2.031011 2.961729 4.363225 2.348983 0.969825 0.000000 3.803210 2.874680 5.073968 3.972346 4.044394 3.995996 0.980408 2.729813 1.757057 3.991502 4.053128 3.009189 4.939556 4.201770 3.797209 0.000000 3.030336 1.947662 4.210426 3.410504 3.438500 4.270291 1.552922 2.964786 2.127219 3.621223 3.515307 2.926088 4.556204 4.422396 3.832707 0.967731 0.000000 3.625980 2.925900 3.842616 4.982437 3.600739 5.892815 4.266778 6.118714 5.519130 2.715777 1.749475 5.738997 3.202179 5.521773 4.571010 4.440639 3.664013 0.000000 2.984071 2.059793 3.304944 4.255802 3.272657 5.696976 3.792010 5.405443 4.807338 2.977019 2.154008 4.987554 3.623439 5.475562 4.549740 3.778641 2.914883 0.967166 0.000000 3.568439 3.182025 3.445042 4.985584 3.548695 6.314118 5.071834 6.533296 6.049188 3.129107 2.239622 6.035164 3.370666 5.970528 5.001152 5.172129 4.332414 0.983519 1.529149 0.000000 5.029769 5.524501 5.424096 6.050909 3.714373 4.611477 6.030722 6.924961 6.748028 2.711905 3.194603 6.676271 1.740138 4.014404 3.407909 6.507691 6.106962 4.517973 5.005129 4.358330 0.000000 5.183858 5.795307 5.717975 6.014152 3.772388 4.071783 6.075014 6.660401 6.580234 3.057788 3.747735 6.476524 2.200338 3.534048 3.117895 6.549491 6.250238 5.208178 5.576998 5.112883 0.981373 0.000000 4.652077 5.311744 4.830555 5.691043 3.415770 5.040224 6.353403 6.951350 6.846501 3.096141 3.406528 6.573046 2.228367 4.588586 3.919464 6.703235 6.193156 4.449354 4.885789 4.097613 0.973352 1.548162 0.000000 3.639787 5.017382 3.760075 3.000920 3.586243 5.617163 7.000983 4.845455 5.493909 6.220689 6.517733 4.103222 6.229160 6.173656 5.839571 6.617462 6.169814 6.969982 6.521464 6.675832 6.189935 5.893775 5.626247 0.000000 3.656874 5.002636 4.042584 3.145836 3.252754 4.809791 6.593800 4.563209 5.196274 5.688487 6.113194 3.953290 5.650112 5.360925 5.103096 6.321714 5.956546 6.799566 6.418043 6.575063 5.560084 5.155235 5.095675 0.977258 0.000000 2.949925 4.253698 3.188538 2.104317 3.195090 5.396429 6.333760 4.125620 4.746404 5.907983 6.133531 3.302179 6.063249 5.981089 5.593440 5.862681 5.395301 6.467470 5.917412 6.246343 6.290193 6.069564 5.771513 0.967496 1.523601 0.000000 5.552883 6.286945 6.332541 5.978413 4.142283 3.168563 6.140330 6.091567 6.198809 3.972630 4.858516 6.057520 3.438791 2.897935 2.964850 6.568207 6.470156 6.425533 6.582216 6.449124 2.797065 1.835595 3.184912 5.507799 4.598932 5.766757 0.000000 5.461859 6.017219 6.415376 5.862900 4.093775 2.359025 5.414601 5.584964 5.608850 3.597720 4.556898 5.680969 3.248847 1.989034 2.231255 5.910808 5.923091 6.210270 6.325673 6.381413 3.088844 2.243572 3.630948 5.815191 4.900916 5.934144 0.973180 0.000000 4.962672 5.847861 5.727059 5.242367 3.612874 3.057828 6.026605 5.517937 5.744791 4.098414 4.930246 5.399517 3.677994 3.063487 3.062633 6.315138 6.171955 6.369448 6.405808 6.341783 3.159308 2.294359 3.291134 4.560160 3.637202 4.851733 0.975853 1.523877 0.000000 5.206718 4.527566 6.417236 5.815481 4.665258 3.355022 1.844270 4.699229 3.918394 2.886969 3.266862 5.082472 3.694060 2.901729 2.611224 2.819360 3.177358 4.421111 4.344493 5.250027 5.281626 5.321640 5.853945 7.811340 7.236023 7.315630 5.489932 4.675594 5.672990 0.000000 4.782688 4.178773 5.881930 5.590353 4.128914 3.420608 2.266031 4.960736 4.235401 1.994251 2.358185 5.175906 2.798276 2.828326 2.269721 3.149993 3.220248 3.654269 3.720508 4.435804 4.439650 4.593288 5.001111 7.471579 6.906425 7.023811 5.031448 4.318546 5.245294 0.973065 0.000000 5.369597 4.918085 6.645092 5.848130 4.657318 2.589500 2.303538 4.525134 3.885483 3.052072 3.675797 4.989675 3.713257 2.117031 2.109836 3.202406 3.640971 5.046297 4.971836 5.785384 5.114570 4.980066 5.738898 7.558870 6.895721 7.140462 4.868199 3.983620 5.080483 0.969850 1.506770 0.000000 3.615598 4.557437 3.330739 4.624299 2.781735 5.684208 6.571866 6.592094 6.606283 3.847850 3.868703 5.974807 3.359709 5.514291 4.758319 6.644792 5.955954 4.297974 4.487599 3.679844 2.845093 3.221228 1.936825 4.400047 4.170317 4.518426 4.344821 4.811423 4.005675 6.606563 5.803958 6.600832 0.000000 2.734108 3.717797 2.731618 3.739391 1.803195 4.892767 5.693960 5.616713 5.628241 3.265305 3.352069 5.010260 2.973853 4.804980 4.031953 5.724261 5.056220 3.886821 3.919426 3.428901 2.894970 3.151382 2.190394 3.875325 3.596571 3.851102 4.041134 4.358489 3.607381 5.864279 5.126950 5.850913 0.980284 0.000000 3.788354 4.915019 3.284843 4.590467 3.159134 6.185975 7.185478 6.794523 6.929250 4.713677 4.740531 6.095438 4.279645 6.140441 5.442102 7.153931 6.448801 5.040027 5.115128 4.369630 3.701667 3.937162 2.774978 3.876241 3.794004 4.112793 4.809490 5.357620 4.323024 7.377225 6.623654 7.338580 0.977238 1.519495 0.000000 3.786038 5.095933 2.985450 4.091294 3.739029 6.941352 7.790399 6.663389 6.987017 6.034156 6.023564 5.817214 5.822421 7.145680 6.514221 7.519887 6.794549 6.065187 5.860101 5.414401 5.494980 5.588176 4.627271 2.821090 3.224632 3.090476 6.043758 6.546070 5.321180 8.380053 7.756632 8.341581 2.808172 2.850603 1.935826 0.000000 3.116315 4.338640 2.112421 3.518947 3.367600 6.840033 7.245828 6.243157 6.489467 5.712867 5.585948 5.355788 5.635744 7.043515 6.342847 6.915496 6.133395 5.425287 5.135036 4.790090 5.584667 5.773061 4.757237 3.015209 3.480151 2.972875 6.321619 6.703761 5.619207 7.964527 7.356102 8.020568 2.879996 2.744293 2.222491 0.966610 0.000000 3.675711 5.078601 3.172746 3.674561 3.595435 6.481338 7.576682 6.092339 6.529386 6.090691 6.204228 5.266594 5.932388 6.800464 6.266132 7.270824 6.629811 6.417043 6.126581 5.883546 5.655974 5.591174 4.873925 1.870403 2.336347 2.283248 5.745888 6.219830 4.924453 8.231322 7.692829 8.108520 3.244035 3.065759 2.459023 0.979406 1.517844 0.000000 3.746041 4.838131 4.556278 3.616528 2.744584 3.132679 5.578233 4.166001 4.617997 4.437566 5.095768 3.863707 4.349827 3.601738 3.465310 5.562387 5.352324 6.202510 5.960556 6.152174 4.306116 3.724014 4.133605 2.818947 1.883939 3.009771 2.875808 3.046750 1.941286 5.841565 5.524478 5.362696 3.951423 3.280972 3.994691 4.310660 4.499314 3.676700 0.000000 4.007891 4.925778 5.026809 3.681338 3.129743 2.543840 5.180231 3.541905 4.052110 4.608653 5.326569 3.431764 4.672018 3.222653 3.280695 5.156125 5.105096 6.496321 6.182721 6.581561 4.866914 4.242049 4.840676 3.307844 2.417966 3.335457 3.155201 3.057760 2.335333 5.505528 5.347514 4.947222 4.795124 4.041257 4.901960 5.143901 5.241149 4.461100 0.974841 0.000000 2.837786 3.913543 3.697474 2.951065 1.761672 3.071194 4.927798 3.840396 4.146563 3.678620 4.239464 3.430447 3.678625 3.429570 3.044558 4.892905 4.567536 5.249100 4.987912 5.200019 3.874901 3.488529 3.653661 2.841379 2.098205 2.799331 3.103231 3.181492 2.302953 5.275423 4.881977 4.935198 3.326134 2.518743 3.481126 3.911575 3.927093 3.416968 0.983160 1.542071 0.000000 4.665206 5.126702 5.956885 4.194201 4.036262 1.837918 4.302787 2.609783 3.058423 4.911869 5.657355 3.033927 5.256856 2.811606 3.188479 4.300069 4.596276 6.867956 6.457691 7.204681 5.898528 5.308457 6.093960 4.766264 4.032080 4.514376 4.155965 3.620188 3.651579 4.729348 4.909143 4.078601 6.256016 5.395832 6.505138 6.752681 6.672665 6.086061 2.818977 1.877744 3.028057 0.000000 4.160377 4.490484 5.497084 3.555062 3.825841 2.346841 3.778142 1.608073 2.141562 4.907334 5.519790 2.122349 5.402165 3.268116 3.439063 3.584847 3.884716 6.529339 6.000416 6.902381 6.247687 5.785847 6.375901 4.658277 4.084943 4.213526 4.872782 4.340338 4.325372 4.583190 4.812554 4.097770 6.324795 5.398191 6.556202 6.649001 6.438819 6.000919 3.200766 2.357701 3.173320 1.005499 0.000000 5.563098 6.000364 6.844944 4.966866 4.986808 2.485558 4.943382 3.087232 3.604878 5.798423 6.566010 3.642260 6.132835 3.435696 3.975735 4.932412 5.342229 7.794325 7.371617 8.155330 6.720674 6.066324 6.950558 5.357925 4.635086 5.152083 4.737258 4.190230 4.273616 5.340896 5.632853 4.624143 7.155991 6.316212 7.369172 7.540677 7.500265 6.815170 3.532120 2.558821 3.891661 0.961025 1.581923 0.000000 3.662365 3.874060 2.902451 4.990029 3.707499 7.078381 6.439909 7.159902 6.898360 4.256022 3.609158 6.478425 4.198376 6.845590 5.903509 6.401566 5.505134 2.772187 3.002739 1.814066 4.561943 5.290229 3.936105 6.014621 6.076770 5.736201 6.646827 6.828802 6.395232 6.736925 5.912165 7.122217 2.813236 2.904563 3.217822 4.117277 3.544342 4.800485 6.064741 6.701299 5.178132 7.722626 7.468661 8.679908 0.000000 3.636186 4.126121 2.984907 4.923135 3.356080 6.652102 6.526738 7.070516 6.890701 3.996190 3.542318 6.403749 3.750239 6.408681 5.504083 6.548981 5.710201 3.188770 3.471813 2.307664 3.812649 4.503625 3.084600 5.533392 5.509043 5.389489 5.871973 6.150567 5.623691 6.688733 5.835752 6.950588 1.881216 2.157674 2.357598 3.584806 3.203933 4.260023 5.425135 6.139631 4.604346 7.317567 7.177705 8.267415 0.979082 0.000000 2.052517 2.410057 3.022018 3.088179 0.980876 3.380838 3.549394 4.046591 3.804452 1.790214 2.052605 3.668076 2.178029 3.290946 2.406471 3.662960 3.103081 3.010700 2.816936 3.144057 3.255059 3.405190 3.173670 4.526906 4.103036 4.145270 3.957137 3.762559 3.644005 3.826572 3.206007 3.879591 3.042525 2.152982 3.660337 4.563596 4.189465 4.504167 3.224469 3.492022 2.292222 4.118485 3.957067 5.077260 3.728535 3.425665 0.000000 3.003590 3.307155 2.039635 4.239806 3.358867 6.938951 6.216685 6.590149 6.391011 4.463689 3.869566 5.838421 4.540595 6.836776 5.915645 6.038400 5.110875 3.002594 2.915014 2.188415 5.013058 5.620421 4.362723 5.394465 5.565031 5.030172 6.768895 6.925112 6.390842 6.766955 6.026858 7.137515 2.966252 2.846471 3.176907 3.639945 2.908258 4.262683 5.768122 6.368993 4.868646 7.368720 7.027414 8.312669 0.967705 1.514053 3.575540 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H29O15(1-)</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="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B" id="a1" x3="-0.877614" y3="-0.094742" z3="-1.514109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-0.195654" y3="0.930895" z3="-2.244895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="-2.279727" y3="0.113491" z3="-1.67042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-0.571598" y3="-1.361785" z3="-2.102596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-0.49198" y3="-0.087148" z3="-0.127899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="2.91804" y3="-0.886999" z3="1.119726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="3.050519" y3="1.379978" z3="-1.672832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="2.243315" y3="-1.783426" z3="-2.253771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="2.521249" y3="-0.842946" z3="-2.364284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="0.909918" y3="2.018996" z3="0.961062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="0.405785" y3="2.671877" z3="0.415808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="1.277377" y3="-1.758812" z3="-2.345164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="0.452764" y3="1.966606" z3="1.840511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a14" x3="2.916439" y3="-0.059245" z3="1.639104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="2.178733" y3="0.46898" z3="1.296571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a16" x3="2.672081" y3="0.905854" z3="-2.443021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.730703" y3="1.12997" z3="-2.45203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a18" x3="-0.578811" y3="3.448464" z3="-0.804087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-0.44016" y3="2.856786" z3="-1.556484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.516448" y3="3.283192" z3="-0.557445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a21" x3="-0.433241" y3="1.458156" z3="3.249253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="0.018918" y3="0.636746" z3="3.538963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.30931" y3="1.164104" z3="2.943555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a24" x3="-1.905615" y3="-3.377191" z3="-0.323817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-1.216182" y3="-3.221863" z3="0.351157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-1.54809" y3="-2.938704" z3="-1.108644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a27" x3="1.005703" y3="-0.907337" z3="3.646057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.828756" y3="-0.64463" z3="3.198119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.595595" y3="-1.518997" z3="3.005765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a30" x3="3.592618" y3="2.166657" z3="-0.095304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="2.74945" y3="2.432417" z3="0.311262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="3.866986" y3="1.435997" z3="0.480428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a33" x3="-2.568126" y3="0.512342" z3="1.623751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-1.838209" y3="0.256508" z3="1.021483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-3.219878" y3="-0.197532" z3="1.461603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a36" x3="-3.937558" y3="-1.49706" z3="0.219191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-3.711496" y3="-0.974356" z3="-0.561841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.338245" y3="-2.267597" z3="0.139629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a39" x3="0.148457" y3="-2.339275" z3="1.30406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="1.032047" y3="-2.588015" z3="0.975866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-0.069578" y3="-1.523208" z3="0.800971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a42" x3="2.743824" y3="-2.475724" z3="0.212234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="2.595161" y3="-2.257326" z3="-0.757936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="3.417339" y3="-3.160338" z3="0.247585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a45" x3="-3.133143" y3="2.510624" z3="-0.274121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-3.063218" y3="1.965034" z3="0.535843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="0.080587" y3="0.664823" z3="0.134447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="-3.109348" y3="1.841102" z3="-0.972424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H29BF3O15"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.7972096</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.15O.29H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8776,-.0947,-1.5141;-.1957,.9309,-2.2449;-2.2797,.1135,-1.6704;-.5716,-1.3618,-2.1026;-.492,-.0871,-.1279;2.918,-.887,1.1197;3.0505,1.38,-1.6728;2.2433,-1.7834,-2.2538;2.5212,-.8429,-2.3643;.9099,2.019,.9611;.4058,2.6719,.4158;1.2774,-1.7588,-2.3452;.4528,1.9666,1.8405;2.9164,-.0592,1.6391;2.1787,.469,1.2966;2.6721,.9059,-2.443;1.7307,1.13,-2.452;-.5788,3.4485,-.8041;-.4402,2.8568,-1.5565;-1.5164,3.2832,-.5574;-.4332,1.4582,3.2493;.0189,.6367,3.539;-1.3093,1.1641,2.9436;-1.9056,-3.3772,-.3238;-1.2162,-3.2219,.3512;-1.5481,-2.9387,-1.1086;1.0057,-.9073,3.6461;1.8288,-.6446,3.1981;.5956,-1.519,3.0058;3.5926,2.1667,-.0953;2.7494,2.4324,.3113;3.867,1.436,.4804;-2.5681,.5123,1.6238;-1.8382,.2565,1.0215;-3.2199,-.1975,1.4616;-3.9376,-1.4971,.2192;-3.7115,-.9744,-.5618;-3.3382,-2.2676,.1396;.1485,-2.3393,1.3041;1.032,-2.588,.9759;-.0696,-1.5232,.801;2.7438,-2.4757,.2122;2.5952,-2.2573,-.7579;3.4173,-3.1603,.2476;-3.1331,2.5106,-.2741;-3.0632,1.965,.5358;.0806,.6648,.1344;-3.1093,1.8411,-.9724;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2353839 0.1970215 0.1914362</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBasis=  1002 RedAO= T EigKep=  1.96D-05  NBF=  1002</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=  1002 1.00D-06 EigRej= -1.00D+00 NBFU=  1002</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1103  1103  1103  1103  1103 MxSgAt=    48 MxSgA2=    48.</scalar>
                     </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">-1471.40449296504</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.46038094376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055887978722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.46070217577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000321232012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.46126386972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000561693951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.46130356295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039693222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.46130511470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001551749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.46130527368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.46130529475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.46130529529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.46130529555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000268</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">-1471.46130530</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.466596896705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.794678337577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.712385407914e+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= 11322110188 LenY= 11320863616</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">PT8152.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  6 00:00:15 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-24.55885 -24.55577 -24.55170 -19.05503 -19.03686 -19.03401 -19.03258 -19.03175 -19.02972 -19.02886 -19.02624 -19.02604 -19.02473 -19.02457 -19.02319 -19.01901 -19.01837 -19.01554 -6.75894 -1.10673 -1.06712 -1.06213 -0.94724 -0.93480 -0.92908 -0.92616 -0.92359 -0.91971 -0.91793 -0.91709 -0.91366 -0.91038 -0.90661 -0.90514 -0.90015 -0.89966 -0.89319 -0.48798 -0.46952 -0.45814 -0.45078 -0.44523 -0.44429 -0.44367 -0.43939 -0.43623 -0.43324 -0.43123 -0.42955 -0.42604 -0.42440 -0.41981 -0.41674 -0.40843 -0.40550 -0.36226 -0.35152 -0.33891 -0.33300 -0.33001 -0.32499 -0.32327 -0.32196 -0.32036 -0.31428 -0.30904 -0.30770 -0.30565 -0.29935 -0.29727 -0.29553 -0.28503 -0.28238 -0.28097 -0.28026 -0.26278 -0.25349 -0.24083 -0.23661 -0.23609 -0.22939 -0.22856 -0.22774 -0.22658 -0.22440 -0.22190 -0.22050 -0.21957 -0.21816 -0.21249 -0.20910</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="911">0.07640 0.09657 0.10635 0.11424 0.12555 0.14250 0.14721 0.15689 0.16051 0.17157 0.18294 0.18658 0.18882 0.19194 0.19504 0.20073 0.20516 0.21443 0.22478 0.22887 0.23074 0.23356 0.23592 0.23645 0.24127 0.24129 0.24582 0.25045 0.25485 0.25912 0.26211 0.26809 0.27212 0.27759 0.28079 0.28119 0.28397 0.28598 0.28962 0.29421 0.29648 0.29781 0.30142 0.30492 0.30878 0.31047 0.31333 0.31594 0.32058 0.32341 0.32580 0.32835 0.33062 0.33417 0.33621 0.34008 0.34283 0.34443 0.34894 0.35090 0.35262 0.35475 0.35806 0.36017 0.36180 0.36289 0.36521 0.36920 0.37482 0.37667 0.38326 0.38430 0.38751 0.39114 0.39455 0.40077 0.40965 0.41390 0.42508 0.42705 0.43034 0.43873 0.44488 0.44570 0.45256 0.45932 0.47020 0.48492 0.48636 0.48835 0.50156 0.50669 0.51152 0.51462 0.52063 0.53294 0.53585 0.53928 0.54592 0.55055 0.55845 0.56285 0.57438 0.57650 0.58237 0.59092 0.59564 0.60103 0.60546 0.61277 0.61360 0.61540 0.61980 0.62163 0.62563 0.63154 0.63526 0.64042 0.64462 0.64800 0.65103 0.65598 0.66209 0.66709 0.67112 0.67667 0.67939 0.68628 0.69043 0.69272 0.69766 0.70538 0.70819 0.71074 0.71603 0.71832 0.72156 0.73111 0.73885 0.74640 0.75192 0.75671 0.76437 0.76827 0.77431 0.78251 0.78466 0.79699 0.80035 0.80513 0.80742 0.81573 0.82345 0.82609 0.82785 0.83622 0.84198 0.84678 0.85081 0.85246 0.86898 0.88377 0.88612 0.88856 0.89197 0.89778 0.89948 0.90879 0.91364 0.92086 0.92281 0.92937 0.93201 0.93400 0.94191 0.94592 0.95333 0.96231 0.96678 0.97511 0.97805 0.98044 0.99010 0.99209 0.99670 0.99857 1.00379 1.01252 1.01298 1.01592 1.02412 1.02530 1.03207 1.03594 1.04001 1.04437 1.04750 1.05239 1.05573 1.06094 1.06375 1.06742 1.06855 1.07057 1.08178 1.08776 1.09198 1.09473 1.09566 1.10578 1.10900 1.11417 1.11773 1.12142 1.12494 1.12610 1.13240 1.13498 1.13971 1.14155 1.14448 1.15133 1.15343 1.15642 1.15851 1.16345 1.16391 1.17176 1.17297 1.18102 1.18197 1.19010 1.19125 1.19552 1.19786 1.20130 1.20401 1.20825 1.21139 1.22010 1.22271 1.22615 1.23565 1.24233 1.24484 1.24960 1.25626 1.26144 1.26355 1.27137 1.28121 1.28376 1.28991 1.30010 1.30152 1.30600 1.31386 1.31813 1.32520 1.32781 1.33082 1.34102 1.34364 1.34694 1.34929 1.35348 1.36238 1.36429 1.37214 1.37964 1.38695 1.39720 1.40235 1.40480 1.40748 1.41316 1.41689 1.42883 1.43203 1.43873 1.44117 1.44350 1.44729 1.45962 1.46233 1.46677 1.47618 1.47835 1.48301 1.48834 1.49740 1.50248 1.50657 1.51483 1.52252 1.52877 1.53380 1.53767 1.54929 1.55304 1.56032 1.56530 1.56974 1.57885 1.58211 1.58822 1.59418 1.60225 1.60908 1.61223 1.61532 1.61966 1.62749 1.63538 1.64295 1.64906 1.65601 1.66524 1.66790 1.67986 1.68503 1.69104 1.69137 1.70165 1.71142 1.72015 1.72569 1.73101 1.73708 1.74179 1.75570 1.76490 1.77201 1.77724 1.77932 1.78826 1.79519 1.81899 1.82311 1.83636 1.84222 1.85169 1.85948 1.86476 1.87862 1.89908 1.90636 1.92523 1.93185 1.94222 1.96363 1.97740 1.98643 1.99848 2.01670 2.01976 2.03101 2.04543 2.05025 2.05559 2.07711 2.08476 2.10357 2.11147 2.11741 2.12204 2.12918 2.13699 2.14641 2.14734 2.15561 2.16092 2.18021 2.18288 2.18977 2.22359 2.23653 2.25612 2.26037 2.26562 2.27701 2.28037 2.28937 2.29967 2.30493 2.30702 2.31794 2.32762 2.33345 2.35103 2.36756 2.38412 2.39354 2.39865 2.41448 2.43880 2.45014 2.45881 2.48621 2.50912 2.57392 2.62807 2.65648 2.68493 2.77533 2.79189 2.80904 2.82180 2.82980 2.83086 2.83941 2.85050 2.85891 2.87094 2.88385 2.88954 2.89112 2.89912 2.90386 2.90826 2.93461 2.93606 2.95118 2.97279 2.98691 2.99688 2.99948 3.01879 3.02531 3.04431 3.04823 3.08611 3.10902 3.13847 3.15415 3.17265 3.21008 3.23033 3.24235 3.24803 3.26210 3.27081 3.28182 3.29419 3.30383 3.31222 3.31539 3.31969 3.33779 3.34627 3.35071 3.35430 3.36757 3.37859 3.39272 3.39444 3.40595 3.41130 3.41291 3.42225 3.43043 3.44222 3.44838 3.46255 3.47183 3.47629 3.49113 3.49675 3.50175 3.50490 3.51538 3.51938 3.52404 3.52647 3.53333 3.53654 3.54186 3.54596 3.54891 3.55487 3.56022 3.56236 3.57094 3.58198 3.58904 3.59117 3.59465 3.60325 3.61034 3.62240 3.62556 3.62664 3.63514 3.63757 3.64717 3.64960 3.66963 3.67335 3.68036 3.68288 3.68689 3.71069 3.71670 3.72170 3.73765 3.74770 3.75726 3.78170 3.78906 3.81137 3.81587 3.85658 3.86814 3.91061 3.96595 3.97535 3.99125 4.00216 4.01013 4.01866 4.03128 4.03769 4.04829 4.08707 4.09356 4.11009 4.11423 4.11972 4.13250 4.14475 4.19402 4.20559 4.21105 4.22442 4.22824 4.23186 4.24094 4.24322 4.25035 4.25740 4.25962 4.26927 4.28070 4.28779 4.29338 4.30094 4.31521 4.32616 4.33567 4.33912 4.34857 4.37201 4.37445 4.38885 4.39702 4.40194 4.40441 4.41081 4.41784 4.43440 4.43807 4.44516 4.45372 4.46511 4.47460 4.48377 4.49063 4.49911 4.52226 4.54411 4.56652 4.58293 4.59840 4.72939 4.74257 4.75363 4.76109 4.77649 4.79264 4.81354 4.82170 4.82490 4.83244 4.83705 4.83967 4.84407 4.84978 4.86516 4.86569 4.87440 4.88582 4.89112 4.89880 4.90918 4.91705 4.92626 4.93420 4.93885 4.95541 4.96564 4.98697 4.99110 4.99480 5.00605 5.01000 5.02012 5.02743 5.03289 5.04527 5.04700 5.07527 5.10619 5.10921 5.11076 5.11736 5.12157 5.12413 5.12807 5.12990 5.13546 5.13666 5.14378 5.14661 5.16016 5.16399 5.17392 5.19507 5.20355 5.21301 5.22105 5.25358 5.25701 5.26440 5.27658 5.28376 5.28731 5.29473 5.30015 5.30379 5.30693 5.32055 5.32818 5.33526 5.33803 5.34563 5.35157 5.36611 5.37130 5.37238 5.38090 5.38614 5.39033 5.39283 5.39795 5.40305 5.40643 5.40889 5.41314 5.41830 5.42092 5.42661 5.43094 5.43593 5.44687 5.44844 5.45410 5.46173 5.46344 5.47584 5.49044 5.49452 5.49970 5.50338 5.50987 5.52560 5.53203 5.54090 5.54378 5.54815 5.54995 5.55091 5.55606 5.55784 5.56279 5.57046 5.57612 5.58112 5.60644 5.61781 5.63361 5.64136 5.64757 5.65453 5.66114 5.67031 5.67627 5.68056 5.68918 5.69283 5.69501 5.69973 5.70148 5.70481 5.70674 5.71156 5.72026 5.72447 5.73174 5.73513 5.73753 5.75133 5.75410 5.75725 5.76327 5.76397 5.77797 5.78649 5.79645 5.79963 5.80528 5.81372 5.83560 5.84664 5.85375 5.85857 5.88076 5.89869 5.90689 5.91616 5.93065 5.94021 5.95405 5.96191 5.98128 5.98820 6.00238 6.01062 6.04904 6.05402 6.05846 6.07518 6.10152 6.30264 6.62456 6.64503 6.68485 6.70364 6.71651 6.73313 6.74187 6.74977 6.75177 6.75406 6.78847 6.82362 6.84278 6.86401 6.90313 6.95202 6.95522 6.98873 7.01179 7.04982 7.06268 7.07709 7.08093 7.08837 7.09089 7.09549 7.10110 7.10808 7.11499 7.11684 7.12160 7.13279 7.13850 7.14716 7.16078 7.16394 7.16934 7.17562 7.17705 7.18357 7.19157 7.19624 7.20007 7.20545 7.21300 7.22127 7.22988 7.23869 7.24824 7.26633 7.34577 7.43047 7.48169 7.49224 7.56160 7.57261 7.80905 8.16276 8.18625 14.45266 14.45781 14.47006 14.47234 14.47396 14.47595 14.47921 14.47953 14.48067 14.48402 14.48653 14.48846 14.49143 14.49247 14.49326 14.49493 14.49792 14.50175 14.51010 14.51389 14.51523 14.52070 14.52370 14.52763 14.53399 14.53648 14.53902 14.54357 14.54798 14.55080 14.55555 14.56168 14.56457 14.57640 14.58078 14.58768 14.59246 14.59681 14.60382 14.61025 14.62783 14.64253 14.66313 14.68241 14.72457 14.74934 14.75688 14.76601 14.77416 14.77560 14.77804 14.78015 14.78488 14.79013 14.79140 14.80350 14.83638 14.84267 14.85116 14.86623 15.08297 15.11456 15.16080 15.17150 15.17868 15.18121 15.18334 15.18401 15.19662 15.19724 15.19799 15.19998 15.20214 15.20246 15.22028 16.17613 19.45563 19.46801 19.47373 19.49755 19.51340 19.51930 19.54530 19.56475 19.57482 19.60304 19.62959 19.68380 19.71126 19.73755 19.77010 50.11452 50.11555 50.11787 50.13075 50.13261 50.14244 50.15310 50.15710 50.16048 50.17201 50.17782 50.19445 50.19593 50.22263 50.35436 67.09782 67.16965 67.19061</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="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">1.384335 -0.537960 -0.637321 -0.516711 -1.057172 0.415100 0.413357 -0.701956 0.414690 -0.966818 0.465379 0.282470 0.437390 -0.795277 0.419014 -0.730503 0.310462 -0.674707 0.276003 0.375238 -0.682142 0.372578 0.301628 -0.610353 0.343194 0.268221 -0.621801 0.278931 0.312124 -0.603511 0.297536 0.283935 -0.847497 0.510236 0.328402 -0.646746 0.278346 0.363308 -0.854646 0.351585 0.511259 -0.787012 0.505472 0.254336 -0.624759 0.344303 0.529631 0.268426</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5471 -2.4364 -1.1264</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7003</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-164.1579 -157.9991 -163.5775</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.0583 5.8953 -1.2999</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2464 3.9124 -1.6660 -14.0583 5.8953 -1.2999</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.3958 -47.2102 -74.3313 54.0852 -43.6446 14.5353 -44.3740 1.3274 4.3020 1.8596</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4188.0182 -3097.7726 -2927.6213 -297.5357 115.8225 -176.1441 0.3738 44.4549 -17.9760 -1232.8122 -1118.8824 -928.8475 5.3771 29.3584 36.7337</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="911">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="91">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES</scalar>
                           <formula concise="H 29.0 B 1.0 F 3.0 O 15.0" formalCharge="0">
                              <atomArray count="29.0 1.0 3.0 15.0" elementType="H B F O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">LAMSABHI</scalar>
                           <scalar dataType="xsd:string">06-Nov-2024</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single Point 14H2OBF3OH CONF36 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">-1</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=-1471.4613053</scalar>
                           <scalar dataType="xsd:string">RMSD=3.576e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.9400609,-0.8791119,-0.6803504</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-2.9204259,4.2225319,-1.3021061,0.8696456,-4.1269982,10.1963816</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(B1F3H29O15)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="B" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.0748930152</scalar>
                           <scalar dataType="xsd:string">1.3672882919</scalar>
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