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   <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-CIBELES2-169</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">LAMSABHI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization acidity/ CONF1 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">13-Feb-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">121</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">121</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">796</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">192</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">192</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(BF3H41O21)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(BF3H41O21)]</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>
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               <bondArray/>
               <formula concise="H41BF3O21"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">403.79360959999985</scalar>
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               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
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               </list>
            <formula convention="iupac:inchi" inline="InChI=1/B.3F.21O.41H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60;62;63;65;66/rA:66nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6056,-1.6333,-.0223;-1.5486,-.72,-.0434;-2.1655,-2.8811,.4595;-3.5861,-1.1511,.8867;-3.1308,-1.7324,-1.3705;-3.7903,-2.4251,-1.4399;-1.1553,1.8008,-1.3697;2.3731,-2.4904,-1.835;3.8157,-2.7224,.5885;.9236,4.136,-1.1572;1.4252,4.0487,-.3315;-.9244,-1.6724,-3.2813;-.1217,-2.0381,-2.88;.0439,3.7855,-.9426;-1.6413,-1.8654,-2.6592;1.4269,-2.2919,-1.7447;1.4186,-1.3462,-1.4715;-1.231,2.3489,-.5638;-2.1442,2.2062,-.2187;3.5369,-3.0256,1.4629;2.5924,-3.2144,1.368;4.2146,-2.1593,-1.397;4.9825,-2.5833,-1.7815;4.3441,-1.1873,-1.5325;-3.8916,.8495,-2.5321;-4.0471,1.4055,-1.7635;-3.7238,-.0328,-2.1648;4.5406,.4835,-1.7083;3.8695,.879,-2.2746;4.3121,.795,-.8071;3.2088,-.7061,3.0097;3.4589,-.0489,2.3408;3.4239,-1.5597,2.586;-3.6233,1.833,.6074;-3.3537,2.0769,1.5263;-3.6927,.8724,.6527;.0378,1.9751,1.8038;-.3978,1.995,.9222;.2217,1.0273,2.0151;.7268,-2.9181,.818;.9165,-2.7681,-.1321;-.2009,-3.1769,.8504;1.3131,.1906,-.7844;.3985,.1768,-.4817;1.383,.8906,-1.4914;1.6092,1.9989,-2.662;.7888,1.8405,-3.1532;1.4556,2.8526,-2.1893;-2.564,2.1755,3.078;-1.6511,2.3355,2.7953;-2.5249,1.2498,3.3901;3.4391,1.0321,.7363;2.6198,.6492,.3628;3.183,1.9435,.9731;.5661,-.5868,2.4866;1.4892,-.6247,2.84;.5429,-1.3009,1.8236;2.1503,3.4,1.3566;1.3398,2.8709,1.6162;2.3476,3.9771,2.0958;-2.1296,-.5425,3.5968;-2.6131,-.9396,2.8667;-1.1943,-.6287,3.3505;-1.095,1.0476,-3.0582;-.9554,.0772,-3.1456;-2.0595,1.1501,-3.1316;</scalar>
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               <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-6068265/Gau-542954.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6068265/"</array>
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               <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/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua-BF3/acidity/</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>
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                        <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>
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               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization acidity/ CONF1 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="66">11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 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 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="66">11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 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 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</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="66">3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 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 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="66">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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">
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                     </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">821</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">796</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1228</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">821</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3428.4947497559</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">66</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">T</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=   796 RedAO= T EigKep=  5.15D-05  NBF=   796</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   796 1.00D-06 EigRej= -1.00D+00 NBFU=   796</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 27 out of a maximum of 396</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="192">0.00057 0.00232 0.00405 0.00434 0.00474 0.00523 0.00559 0.00579 0.00597 0.00632 0.00665 0.00689 0.00722 0.00727 0.00772 0.00842 0.00875 0.00937 0.01021 0.01063 0.01122 0.01229 0.01363 0.01421 0.01493 0.01586 0.01627 0.01652 0.01720 0.01855 0.01934 0.02163 0.02187 0.02208 0.02269 0.02348 0.02458 0.02597 0.02655 0.02679 0.02906 0.02934 0.03023 0.03064 0.03125 0.03388 0.03426 0.03543 0.03733 0.03816 0.03975 0.04027 0.04087 0.04144 0.04213 0.04246 0.04313 0.04368 0.04405 0.04451 0.04557 0.04586 0.04633 0.04657 0.04781 0.04891 0.04937 0.05001 0.05089 0.05166 0.05221 0.05310 0.05371 0.05440 0.05506 0.05623 0.05662 0.05695 0.05767 0.05801 0.05829 0.05907 0.05985 0.06156 0.06202 0.06337 0.06381 0.06444 0.06486 0.06506 0.06569 0.06668 0.06756 0.06804 0.06916 0.06947 0.07074 0.07148 0.07212 0.07257 0.07367 0.07395 0.07515 0.07656 0.07745 0.07953 0.08061 0.08129 0.08176 0.08309 0.08526 0.08593 0.08789 0.08991 0.09194 0.09347 0.09445 0.09550 0.09751 0.09987 0.10081 0.10341 0.10605 0.10952 0.11264 0.11329 0.11622 0.11929 0.12098 0.12329 0.12744 0.13215 0.13771 0.13933 0.14082 0.14556 0.15130 0.15537 0.16125 0.16909 0.16994 0.17274 0.17776 0.17951 0.18658 0.19374 0.21249 0.34531 0.39436 0.39828 0.41713 0.41802 0.42127 0.42926 0.43825 0.45046 0.45351 0.46079 0.46738 0.46995 0.47597 0.48414 0.48776 0.49230 0.49472 0.49581 0.49999 0.50432 0.50658 0.50965 0.51151 0.51202 0.51468 0.51667 0.51795 0.52044 0.52133 0.52438 0.52704 0.52967 0.53660 0.53775 0.53952 0.54247 0.54356 0.54771 0.55153 0.55320 0.55555 0.55767 0.56030 0.56840</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.01406223e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="399">2.67052 2.67500 2.71377 2.74005 3.67523 3.56242 1.81728 3.58695 3.60854 1.85253 3.46584 1.83805 3.63083 1.83725 1.83883 1.84224 3.35597 3.64317 1.84187 1.84047 3.31488 3.54717 3.61734 1.86545 3.38802 3.21979 1.85992 3.34315 3.37833 1.83592 3.51328 3.70135 1.81643 1.87945 3.21530 1.82913 1.84325 3.66015 1.83701 1.85142 3.47975 1.84102 1.85033 3.38905 3.62638 1.86447 1.83481 3.41814 1.85807 1.86629 3.10908 3.32842 1.85409 1.83023 3.59951 1.83258 1.86516 3.42201 3.27371 1.84010 1.86493 1.83982 1.85187 3.53390 1.85355 1.84320 3.53157 1.86519 1.84918 3.64419 1.88819 1.81633 1.82834 1.84285 1.86733 1.84527 1.92179 1.87701 1.88825 1.87642 1.95523 1.94378 2.05645 1.90980 1.93300 1.91271 2.01039 2.00519 1.97107 1.61309 2.57920 1.82323 1.94969 1.70780 2.83174 1.84513 1.97136 1.73637 2.82541 2.68875 2.88891 2.34105 1.80664 1.95570 1.63183 1.92983 1.54902 1.77438 1.84165 2.19160 2.48754 1.53389 1.68661 1.84109 1.93790 1.76212 2.77227 2.26309 1.78878 1.85091 1.81922 2.00791 1.69973 2.06943 1.79156 1.81981 2.79055 1.80469 1.74583 1.78361 2.80444 1.70745 1.90776 1.79100 2.79957 1.85728 1.82498 2.03298 1.59154 2.70922 1.62187 1.82266 1.99228 1.70811 2.62926 1.72166 1.86532 2.06112 1.88319 2.18470 1.72836 1.67156 1.77479 1.83359 1.76236 1.79440 1.77250 2.81648 2.26165 1.57110 2.05867 1.65049 1.90714 1.82591 2.82473 2.80679 1.86739 2.09986 1.49605 1.80561 2.38561 1.83200 2.84413 1.73798 1.70093 2.19672 1.62246 2.19258 1.86891 1.79382 1.88026 1.82970 2.07362 1.51570 1.80935 2.63534 3.24576 2.98291 3.06161 3.09666 3.00713 2.89263 3.05462 3.30048 3.18709 3.20778 3.31120 2.86701 3.33497 2.97174 2.95297 3.02551 3.03106 3.08269 2.99160 3.08475 3.11373 3.24971 3.23639 3.29089 3.18663 3.35260 3.11274 3.15281 3.06205 2.99161 3.30650 3.22418 -0.02810 -2.06807 2.07408 0.81504 2.88408 -1.25101 2.98073 0.75063 -1.03887 0.85916 -1.37093 3.12275 -1.24316 2.80993 1.02042 -0.30959 -0.38869 -2.15754 -1.59293 2.50107 0.46398 -0.46729 1.56958 1.79922 -2.44711 -2.42019 -0.38333 0.93720 2.62098 -0.92404 0.75973 -1.10129 -2.69103 0.83066 -0.75908 0.20228 -2.62502 1.80781 3.09322 0.26592 -1.58444 -1.58898 1.86690 0.01655 -2.92653 1.41705 -0.55461 0.94131 -0.99829 -2.96995 -0.98657 -2.92617 1.38535 2.83128 0.99587 -0.93194 -2.76735 0.59658 -1.23883 -0.55383 1.65948 -2.33557 -0.12226 1.46162 -2.60826 2.27923 -2.20414 -1.36129 0.43853 0.60994 2.40976 2.24261 0.34550 -1.29855 -3.04109 -0.88610 0.64872 -1.17941 -1.49204 0.51350 1.21143 -0.43435 -2.48327 -1.23338 0.64747 2.08335 0.03712 -2.31625 -0.34976 1.22067 -0.91199 2.99899 1.28582 -0.88144 1.13721 -0.01168 1.74850 -1.91607 -0.15588 1.02355 -2.99459 -0.97058 -0.28825 1.68849 2.13962 -2.16683 1.29074 -0.62087 -0.96385 1.20470 1.39268 -0.28184 -2.14253 1.28523 -0.55130 0.80794 -1.04563 -1.61041 0.02686 1.89826 -1.10951 0.84328 0.95726 -0.86971 2.25405 0.19809 -1.62957 0.20601 -1.84994 2.60558 0.19494 -1.54286 2.47934 2.18895 0.45115 -1.80983 -3.10783 -0.88261 1.16845 2.00516 -0.07751 -2.58463 0.40625 -1.67642 2.09964 -1.53832 2.66219 0.15507 1.27869 -3.12471 -0.58852 1.29127 -2.89572 -1.01593 1.33670 -2.75129 -0.66533 1.12914 -0.69000 -1.18453 0.74185 -0.25606 -2.52038 1.82053 1.94197 -1.51812 0.23197 -1.32885 0.38292 2.36402 -1.37250 0.86165 3.12799 -0.17931 1.65788 1.69937 -2.74663 -2.26387 -0.42669 -0.97058 1.10462</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000064 0.000008 0.001472 0.000269</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">-1.435615e-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="76">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76</array>
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                     </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">-0.0869534699</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H41O21(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="-2.491323" y3="-1.891487" z3="-0.058264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-1.521595" y3="-0.885785" z3="-0.062861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="-1.946022" y3="-3.095646" z3="0.427081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-3.523966" y3="-1.503526" z3="0.837843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.986735" y3="-2.033635" z3="-1.413851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="-3.579439" y3="-2.783283" z3="-1.493873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="-1.341333" y3="1.664683" z3="-1.378518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="2.569205" y3="-2.2860" z3="-1.80307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="3.993539" y3="-2.393666" z3="0.639907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="0.513202" y3="4.178708" z3="-1.132346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="1.009278" y3="4.134688" z3="-0.299885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a12" x3="-0.768994" y3="-1.766822" z3="-3.293553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="0.058154" y3="-2.059249" z3="-2.881857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="-0.333755" y3="3.748901" z3="-0.93068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="-1.473783" y3="-2.026337" z3="-2.681964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a16" x3="1.607654" y3="-2.174801" z3="-1.725511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.509516" y3="-1.234615" z3="-1.450597">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a18" x3="-1.477621" y3="2.200993" z3="-0.57261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-2.378723" y3="1.974694" z3="-0.240622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a20" x3="3.731561" y3="-2.723882" z3="1.509741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="2.809524" y3="-2.997563" z3="1.401207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a22" x3="4.366726" y3="-1.790141" z3="-1.338741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="5.175192" y3="-2.14123" z3="-1.713278">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="4.409036" y3="-0.809998" z3="-1.470456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a25" x3="-3.963455" y3="0.472042" z3="-2.580858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-4.179441" y3="1.009105" z3="-1.813358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-3.721067" y3="-0.392472" z3="-2.21305">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a28" x3="4.454961" y3="0.872389" z3="-1.640134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="3.758478" y3="1.207008" z3="-2.215023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="4.18675" y3="1.158769" z3="-0.741582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a31" x3="3.172417" y3="-0.448845" z3="3.056416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="3.370811" y3="0.230548" z3="2.392357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.470165" y3="-1.277968" z3="2.63405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a34" x3="-3.828879" y3="1.465696" z3="0.564058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-3.595255" y3="1.730115" z3="1.487116">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="O" id="a37" x3="-0.212693" y3="1.936551" z3="1.811676">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-0.636203" y3="1.919515" z3="0.924174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="0.053839" y3="1.008724" z3="2.023676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a40" x3="0.932435" y3="-2.870486" z3="0.82584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="1.120706" y3="-2.700662" z3="-0.121205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="0.03178" y3="-3.212686" z3="0.844765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a43" x3="1.255159" y3="0.283922" z3="-0.762005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="0.341564" y3="0.18597" z3="-0.47208">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="1.270726" y3="0.98963" z3="-1.466526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a46" x3="1.411102" y3="2.117802" z3="-2.631713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="0.615377" y3="1.887002" z3="-3.134549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="1.173967" y3="2.952414" z3="-2.159484">
                              <property dictRef="g:atomicType">
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                           <atom elementType="O" id="a49" x3="-2.839151" y3="1.895152" z3="3.049872">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H" id="a50" x3="-1.940826" y3="2.138499" z3="2.780237">
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                           <atom elementType="H" id="a51" x3="-2.720198" y3="0.975831" z3="3.360651">
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                           <atom elementType="O" id="a52" x3="3.274666" y3="1.31044" z3="0.789954">
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                           <atom elementType="H" id="a53" x3="2.49882" y3="0.855807" z3="0.404201">
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                           <atom elementType="O" id="a55" x3="0.537202" y3="-0.568947" z3="2.496688">
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                           <atom elementType="H" id="a56" x3="1.455069" y3="-0.523737" z3="2.862891">
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                           <atom elementType="H" id="a57" x3="0.588212" y3="-1.280009" z3="1.832005">
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                           <atom elementType="O" id="a58" x3="1.767236" y3="3.549215" z3="1.396889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a59" x3="1.004821" y3="2.947655" z3="1.644125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a60" x3="1.901054" y3="4.139438" z3="2.139904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a61" x3="-2.166301" y3="-0.773752" z3="3.569256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a62" x3="-2.601564" y3="-1.210817" z3="2.831679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a63" x3="-1.223709" y3="-0.773594" z3="3.335834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a64" x3="-1.189552" y3="0.925649" z3="-3.067426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a65" x3="-0.960948" y3="-0.0278" z3="-3.154814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a66" x3="-2.158274" y3="0.940161" z3="-3.154119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H41BF3O21"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">403.79360959999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.21O.41H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60;62;63;65;66/rA:66nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4913,-1.8915,-.0583;-1.5216,-.8858,-.0629;-1.946,-3.0956,.4271;-3.524,-1.5035,.8378;-2.9867,-2.0336,-1.4139;-3.5794,-2.7833,-1.4939;-1.3413,1.6647,-1.3785;2.5692,-2.286,-1.8031;3.9935,-2.3937,.6399;.5132,4.1787,-1.1323;1.0093,4.1347,-.2999;-.769,-1.7668,-3.2936;.0582,-2.0592,-2.8819;-.3338,3.7489,-.9307;-1.4738,-2.0263,-2.682;1.6077,-2.1748,-1.7255;1.5095,-1.2346,-1.4506;-1.4776,2.201,-.5726;-2.3787,1.9747,-.2406;3.7316,-2.7239,1.5097;2.8095,-2.9976,1.4012;4.3667,-1.7901,-1.3387;5.1752,-2.1412,-1.7133;4.409,-.81,-1.4705;-3.9635,.472,-2.5809;-4.1794,1.0091,-1.8134;-3.7211,-.3925,-2.213;4.455,.8724,-1.6401;3.7585,1.207,-2.215;4.1867,1.1588,-.7416;3.1724,-.4488,3.0564;3.3708,.2305,2.3924;3.4702,-1.278,2.634;-3.8289,1.4657,.5641;-3.5953,1.7301,1.4871;-3.8112,.5026,.6065;-.2127,1.9366,1.8117;-.6362,1.9195,.9242;.0538,1.0087,2.0237;.9324,-2.8705,.8258;1.1207,-2.7007,-.1212;.0318,-3.2127,.8448;1.2552,.2839,-.762;.3416,.186,-.4721;1.2707,.9896,-1.4665;1.4111,2.1178,-2.6317;.6154,1.887,-3.1345;1.174,2.9524,-2.1595;-2.8392,1.8952,3.0499;-1.9408,2.1385,2.7802;-2.7202,.9758,3.3607;3.2747,1.3104,.79;2.4988,.8558,.4042;2.9334,2.194,1.0249;.5372,-.5689,2.4967;1.4551,-.5237,2.8629;.5882,-1.28,1.832;1.7672,3.5492,1.3969;1.0048,2.9477,1.6441;1.9011,4.1394,2.1399;-2.1663,-.7738,3.5693;-2.6016,-1.2108,2.8317;-1.2237,-.7736,3.3358;-1.1896,.9256,-3.0674;-.9609,-.0278,-3.1548;-2.1583,.9402,-3.1541;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1463349 0.1099748 0.1066770</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-24.55101 -24.55076 -24.54880 -19.06165 -19.05993 -19.05551 -19.05306 -19.04512 -19.04422 -19.04087 -19.03994 -19.03902 -19.03863 -19.03747 -19.03673 -19.03575 -19.03358 -19.03172 -19.03010 -19.02940 -19.02919 -19.02876 -19.02165 -19.02076 -6.75920 -1.10923 -1.06494 -1.06109 -0.96209 -0.95616 -0.95362 -0.94436 -0.94155 -0.93829 -0.93477 -0.93426 -0.93193 -0.92907 -0.92599 -0.92504 -0.92413 -0.92271 -0.92079 -0.91901 -0.91732 -0.91498 -0.90833 -0.90515 -0.90174 -0.48972 -0.48055 -0.47750 -0.47475 -0.46694 -0.46473 -0.46169 -0.45747 -0.45615 -0.45460 -0.45200 -0.45174 -0.44709 -0.44608 -0.44411 -0.44171 -0.43881 -0.43608 -0.43366 -0.43167 -0.43106 -0.42700 -0.41022 -0.40794 -0.37025 -0.36813 -0.35821 -0.34998 -0.34374 -0.34148 -0.33835 -0.33321 -0.33002 -0.32648 -0.32525 -0.32206 -0.31968 -0.31575 -0.31280 -0.31068 -0.31015 -0.30753 -0.30514 -0.29962 -0.29832 -0.29345 -0.28969 -0.28913 -0.28163 -0.27682 -0.26891 -0.25987 -0.25861 -0.25583 -0.25225 -0.24743 -0.24513 -0.24288 -0.24143 -0.24021 -0.23850 -0.23786 -0.23463 -0.23399 -0.23389 -0.22968 -0.22914 -0.22892 -0.22438 -0.22388 -0.21715 -0.21453</array>
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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">3.0557 -0.1668 -2.2864</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8201</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-215.3789 -192.9036 -220.2946</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.4736 -3.5817 16.5814</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.8532 16.6221 -10.7689 9.4736 -3.5817 16.5814</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.0337 -27.9780 -29.1630 2.3929 -55.0700 -78.7127 48.0453 10.6542 24.0972 59.6414</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7475.2990 -4546.5631 -4851.2926 83.9053 -246.6908 200.5852 323.2134 -73.0175 17.5984 -1897.8862 -2233.1631 -1454.1962 246.8242 101.0712 97.0159</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H41O21(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="-2.404964" y3="-1.877075" z3="0.090209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-1.353782" y3="-0.933569" z3="0.045409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="-1.955586" y3="-3.078182" z3="0.689526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-3.437141" y3="-1.335505" z3="0.92904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.880649" y3="-2.089305" z3="-1.262852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="-3.496598" y3="-2.827094" z3="-1.295671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="-1.202631" y3="1.540792" z3="-1.636752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="2.54215" y3="-2.52345" z3="-1.512856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="3.883541" y3="-2.307313" z3="0.760243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="0.652596" y3="4.002335" z3="-1.446112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="1.096213" y3="4.105631" z3="-0.586235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a12" x3="-0.674111" y3="-2.061236" z3="-3.06905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="0.139757" y3="-2.340037" z3="-2.610886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="-0.207089" y3="3.596983" z3="-1.22943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="-1.400504" y3="-2.23095" z3="-2.442885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a16" x3="1.583485" y3="-2.392858" z3="-1.412849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="1.503973" y3="-1.436752" z3="-1.180507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a18" x3="-1.371614" y3="2.121717" z3="-0.86538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-2.282247" y3="1.901142" z3="-0.564096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a20" x3="3.646391" y3="-2.534109" z3="1.675406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="2.72677" y3="-2.844884" z3="1.635659">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a22" x3="4.316775" y3="-1.892559" z3="-1.133859">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="5.164471" y3="-2.219826" z3="-1.447236">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="4.270274" y3="-0.938909" z3="-1.412263">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a25" x3="-3.753049" y3="0.316844" z3="-2.580988">
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                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-4.027194" y3="0.894704" z3="-1.8545">
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                           </atom>
                           <atom elementType="H" id="a27" x3="-3.539423" y3="-0.529869" z3="-2.146445">
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                           </atom>
                           <atom elementType="H" id="a29" x3="3.383979" y3="1.009216" z3="-2.329331">
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                           <atom elementType="H" id="a30" x3="3.964285" y3="1.119035" z3="-0.906127">
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                           </atom>
                           <atom elementType="O" id="a31" x3="3.160125" y3="-0.151367" z3="3.093033">
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                           </atom>
                           <atom elementType="H" id="a32" x3="3.336964" y3="0.486781" z3="2.37848">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.457481" y3="-1.00402" z3="2.714484">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a34" x3="-3.808001" y3="1.401616" z3="0.222369">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-3.659651" y3="1.839585" z3="1.093914">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a36" x3="-3.759199" y3="0.458525" z3="0.447955">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a37" x3="-0.257937" y3="2.091904" z3="1.63509">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-0.593694" y3="1.982764" z3="0.717427">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-0.001656" y3="1.190753" z3="1.947476">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a40" x3="0.817874" y3="-2.850337" z3="1.19782">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="1.016944" y3="-2.800783" z3="0.238367">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-0.092808" y3="-3.177443" z3="1.23883">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a43" x3="1.146739" y3="0.130108" z3="-0.614117">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="0.215332" y3="-0.007586" z3="-0.381961">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="1.17888" y3="0.731742" z3="-1.395928">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a46" x3="1.530319" y3="1.757427" z3="-2.746548">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="0.740685" y3="1.514716" z3="-3.262047">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a48" x3="1.330608" y3="2.650321" z3="-2.376759">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a49" x3="-2.922579" y3="2.23907" z3="2.696793">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a50" x3="-2.002037" y3="2.421094" z3="2.437306">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a51" x3="-2.836654" y3="1.360214" z3="3.121669">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a52" x3="3.171236" y3="1.444569" z3="0.723597">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a53" x3="2.371134" y3="0.957974" z3="0.431811">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a54" x3="2.85613" y3="2.349487" z3="0.905924">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a55" x3="0.460829" y3="-0.375999" z3="2.605811">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a56" x3="1.376442" y3="-0.280591" z3="2.961872">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a57" x3="0.524166" y3="-1.158164" z3="2.021229">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a58" x3="1.705616" y3="3.788865" z3="1.215173">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a59" x3="0.955528" y3="3.19488" z3="1.503183">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a60" x3="1.815206" y3="4.456349" z3="1.898025">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a61" x3="-2.289561" y3="-0.39384" z3="3.470499">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a62" x3="-2.67178" y3="-0.887876" z3="2.731648">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a63" x3="-1.325779" y3="-0.438172" z3="3.32849">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a64" x3="-1.017364" y3="0.648644" z3="-3.228256">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a65" x3="-0.816358" y3="-0.318692" z3="-3.211258">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a66" x3="-1.990827" y3="0.680864" z3="-3.29766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H41BF3O21"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">403.79360959999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.21O.41H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60;62;63;65;66/rA:66nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.405,-1.8771,.0902;-1.3538,-.9336,.0454;-1.9556,-3.0782,.6895;-3.4371,-1.3355,.929;-2.8806,-2.0893,-1.2629;-3.4966,-2.8271,-1.2957;-1.2026,1.5408,-1.6368;2.5421,-2.5234,-1.5129;3.8835,-2.3073,.7602;.6526,4.0023,-1.4461;1.0962,4.1056,-.5862;-.6741,-2.0612,-3.069;.1398,-2.34,-2.6109;-.2071,3.597,-1.2294;-1.4005,-2.2309,-2.4429;1.5835,-2.3929,-1.4128;1.504,-1.4368,-1.1805;-1.3716,2.1217,-.8654;-2.2822,1.9011,-.5641;3.6464,-2.5341,1.6754;2.7268,-2.8449,1.6357;4.3168,-1.8926,-1.1339;5.1645,-2.2198,-1.4472;4.2703,-.9389,-1.4123;-3.753,.3168,-2.581;-4.0272,.8947,-1.8545;-3.5394,-.5299,-2.1464;4.1327,.716,-1.7831;3.384,1.0092,-2.3293;3.9643,1.119,-.9061;3.1601,-.1514,3.093;3.337,.4868,2.3785;3.4575,-1.004,2.7145;-3.808,1.4016,.2224;-3.6597,1.8396,1.0939;-3.7592,.4585,.448;-.2579,2.0919,1.6351;-.5937,1.9828,.7174;-.0017,1.1908,1.9475;.8179,-2.8503,1.1978;1.0169,-2.8008,.2384;-.0928,-3.1774,1.2388;1.1467,.1301,-.6141;.2153,-.0076,-.382;1.1789,.7317,-1.3959;1.5303,1.7574,-2.7465;.7407,1.5147,-3.262;1.3306,2.6503,-2.3768;-2.9226,2.2391,2.6968;-2.002,2.4211,2.4373;-2.8367,1.3602,3.1217;3.1712,1.4446,.7236;2.3711,.958,.4318;2.8561,2.3495,.9059;.4608,-.376,2.6058;1.3764,-.2806,2.9619;.5242,-1.1582,2.0212;1.7056,3.7889,1.2152;.9555,3.1949,1.5032;1.8152,4.4563,1.898;-2.2896,-.3938,3.4705;-2.6718,-.8879,2.7316;-1.3258,-.4382,3.3285;-1.0174,.6486,-3.2283;-.8164,-.3187,-3.2113;-1.9908,.6809,-3.2977;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1474921 0.1145325 0.1100382</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=   797   795   796   797   797 MxSgAt=    66 MxSgA2=    66.</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=   796 RedAO= T EigKep=  4.40D-05  NBF=   796</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   796 1.00D-06 EigRej= -1.00D+00 NBFU=   796</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=   797   797   797   797   797 MxSgAt=    66 MxSgA2=    66.</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">1.20221162e+00 -6.56406568e-02 -8.99555865e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="66">5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 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 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002956713 -0.001363012 -0.002738465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010539904 0.006448676 -0.000216630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004512291 -0.007322107 0.002386660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005072202 0.005090625 0.005292834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000479665 0.002838813 -0.006181169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001373865 -0.001642446 0.000613866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000144606 -0.001086747 -0.002181525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002013611 -0.000844153 -0.000396399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001242179 0.000640629 -0.004651777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001221503 0.001043460 -0.002129709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001797538 0.000400081 0.003358572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000494880 0.002296817 -0.002599278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003252844 -0.002355177 0.001359379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003619039 -0.001436206 0.001292631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004090500 -0.001273142 0.003872742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002345711 -0.001298595 -0.001416770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000799102 0.001792030 0.000462791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002685918 0.002385457 0.000213291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000985263 -0.000355455 -0.000318136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002402229 0.000667896 0.003242048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004921078 -0.001180430 -0.001027658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003958149 -0.002144060 0.003664287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002969048 -0.001579719 -0.001459324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001420138 0.001425827 -0.001056602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001756743 0.001810376 -0.004183231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001626623 0.002551848 0.003965344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000856760 -0.005332822 0.002766762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001422488 -0.001986370 -0.000375114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002631700 0.002567053 -0.002638661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000416370 0.001723726 0.002589890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000562602 0.000083586 0.002978398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001566365 0.002413735 -0.002481895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001606311 -0.001935716 -0.000548768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000408163 0.002743895 -0.003036388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001156058 0.000134791 0.000793526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000661748 -0.006112647 0.000687542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001292168 0.000889511 0.001446159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000702247 -0.000345101 -0.001432044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000245302 -0.001052651 -0.000023874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003286185 0.001826497 0.003614505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000242270 -0.000635692 -0.002394399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005222433 -0.001263729 -0.000334081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001826588 -0.000951353 0.001412077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005061524 -0.000166726 0.001495883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000417973 -0.000096399 0.000031784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003070144 -0.000854861 -0.000227596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003219555 -0.000454762 -0.001868742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168340 0.001214333 -0.000849168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002196152 0.002485566 0.000425832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003872655 0.000434482 -0.000526734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000195061 -0.002208927 0.001741654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002993352 -0.001602960 0.001208163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002563531 -0.000379524 -0.001475775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000285372 0.001768518 0.000626706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002659549 0.001501784 0.001869888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000163320 -0.000273846 0.000446464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000084314 -0.002597668 -0.001887786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001666534 0.000757499 -0.003605761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001243679 -0.000685291 0.001422293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000783362 0.002316658 0.002234697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001035299 0.002855659 0.003197343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002857511 -0.003002512 -0.004921397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004194311 -0.000762108 -0.001022184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003643693 0.003035377 0.001608949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000123508 -0.001625281 -0.001292606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002609288 0.000062993 -0.000823316</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.010539904</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002476431</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">-1930.28465623565</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.28465685501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000619367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.28465684537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.28465686993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.28465687012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.28465687011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1930.28465687</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">1.924208145510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.152588118886e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.206237266168e+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=  1415577600 LenX=  1414213184 LenY=  1413538322</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">PT134310.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Feb 13 17:18:20 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="66">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="66">B F F F O H H H H O H O H H H O 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 O H H O H H O H H O H H O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="66">0.754909 -0.344178 -0.380250 -0.396174 -0.715928 0.263816 0.374185 0.367639 0.344690 -0.622973 0.344571 -0.627293 0.343159 0.316400 0.296197 -0.759869 0.387425 -0.876536 0.459711 -0.640951 0.332228 -0.760803 0.287648 0.401456 -0.632583 0.292132 0.347126 -0.602807 0.290079 0.340855 -0.718071 0.336888 0.383204 -0.731175 0.440545 0.260522 -0.821045 0.379984 0.466402 -0.740808 0.379664 0.312611 -0.661442 0.223206 0.468957 -0.750699 0.337036 0.389549 -0.668589 0.292562 0.369302 -0.799785 0.371544 0.422737 -0.851907 0.454786 0.360434 -0.765870 0.409234 0.290060 -0.601456 0.266186 0.339998 -0.779737 0.381962 0.369327</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="121">-24.56421 -24.56250 -24.55955 -19.06243 -19.06037 -19.05287 -19.04820 -19.04469 -19.04251 -19.04161 -19.04099 -19.04095 -19.03837 -19.03717 -19.03502 -19.03350 -19.03340 -19.03152 -19.03054 -19.02785 -19.02617 -19.02306 -19.01708 -19.01573 -6.77524 -1.11783 -1.07504 -1.07218 -0.95854 -0.95385 -0.94897 -0.94045 -0.93920 -0.93728 -0.93500 -0.93105 -0.92924 -0.92464 -0.92430 -0.92353 -0.92075 -0.91891 -0.91717 -0.91575 -0.91344 -0.91206 -0.90588 -0.90034 -0.89767 -0.50306 -0.48150 -0.47557 -0.47300 -0.46599 -0.46302 -0.45894 -0.45809 -0.45515 -0.45458 -0.45243 -0.44811 -0.44369 -0.44328 -0.44104 -0.43775 -0.43727 -0.43449 -0.43149 -0.42980 -0.42374 -0.42136 -0.41714 -0.41281 -0.36833 -0.36651 -0.35864 -0.35616 -0.34644 -0.34353 -0.33907 -0.33569 -0.33271 -0.32854 -0.32506 -0.32128 -0.31939 -0.31341 -0.31264 -0.30968 -0.30929 -0.30794 -0.30467 -0.30162 -0.29832 -0.29281 -0.29152 -0.28768 -0.28504 -0.27653 -0.27490 -0.25849 -0.25680 -0.25420 -0.24970 -0.24475 -0.24346 -0.24299 -0.24172 -0.24033 -0.23791 -0.23677 -0.23639 -0.23371 -0.23198 -0.22941 -0.22607 -0.22435 -0.22158 -0.22016 -0.21133 -0.21043</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="675">0.06727 0.07984 0.09027 0.10598 0.10719 0.11551 0.12812 0.13615 0.14766 0.15019 0.15998 0.16174 0.16718 0.17313 0.17564 0.18031 0.18462 0.19178 0.19546 0.19890 0.20311 0.20796 0.21099 0.21461 0.21647 0.21929 0.22154 0.22567 0.22791 0.23160 0.23312 0.23842 0.24038 0.24661 0.24770 0.25114 0.25365 0.25556 0.25933 0.25959 0.26464 0.26891 0.27024 0.27223 0.27294 0.27429 0.28117 0.28255 0.28701 0.28771 0.28853 0.29413 0.29809 0.29994 0.30122 0.30568 0.30675 0.31109 0.31210 0.31302 0.31560 0.32056 0.32215 0.32302 0.32474 0.32718 0.32879 0.33166 0.33526 0.33737 0.33872 0.34090 0.34161 0.34456 0.34622 0.34747 0.34868 0.34945 0.35240 0.35425 0.35587 0.35818 0.36230 0.36380 0.36546 0.36770 0.36907 0.37042 0.37352 0.37526 0.37824 0.38022 0.38128 0.38530 0.38676 0.39156 0.39541 0.39794 0.40074 0.40401 0.40593 0.41717 0.42027 0.42465 0.42918 0.43224 0.44202 0.44568 0.44753 0.45196 0.45655 0.46144 0.47390 0.48161 0.48930 0.49521 0.49689 0.51509 0.51667 0.51898 0.52301 0.52932 0.53775 0.54378 0.54565 0.55341 0.56091 0.57158 0.57352 0.57868 0.58187 0.58689 0.59420 0.59714 0.60530 0.60804 0.60988 0.61814 0.62256 0.62501 0.62989 0.63149 0.63499 0.63840 0.64108 0.64513 0.64908 0.65101 0.65658 0.66143 0.66703 0.66973 0.67323 0.67390 0.67922 0.68021 0.69090 0.69399 0.69730 0.70541 0.70969 0.71466 0.71918 0.72319 0.72740 0.72906 0.73322 0.73642 0.73750 0.74750 0.75090 0.75684 0.75836 0.76529 0.77266 0.77641 0.78495 0.78658 0.79413 0.80469 0.80635 0.80992 0.82085 0.82830 0.83558 0.84584 0.85709 0.87239 0.88054 0.90707 1.01866 1.03470 1.03808 1.04503 1.05309 1.05693 1.06486 1.06966 1.07618 1.08009 1.08819 1.08918 1.09374 1.09464 1.09894 1.10179 1.10273 1.10484 1.11077 1.11496 1.12035 1.12216 1.12740 1.13305 1.13773 1.13919 1.14412 1.14674 1.15160 1.15236 1.15785 1.16189 1.16609 1.16813 1.17322 1.17449 1.17711 1.18320 1.18580 1.19002 1.19367 1.20265 1.20435 1.21327 1.21601 1.22178 1.22766 1.22966 1.23439 1.23762 1.24286 1.24932 1.25306 1.26187 1.26926 1.27302 1.27467 1.28353 1.28987 1.30187 1.31390 1.32587 1.33175 1.34062 1.34693 1.35619 1.36299 1.36496 1.37047 1.37757 1.38144 1.38756 1.38908 1.39330 1.40034 1.40614 1.41036 1.42268 1.42902 1.42971 1.43258 1.43844 1.44129 1.44842 1.45023 1.46217 1.46528 1.46738 1.46856 1.47411 1.48011 1.48319 1.48838 1.49559 1.49615 1.50020 1.50571 1.50950 1.51185 1.51474 1.52169 1.53208 1.53396 1.53675 1.54126 1.54657 1.55172 1.55771 1.56460 1.56772 1.56979 1.57697 1.57954 1.58678 1.59356 1.59661 1.60591 1.61002 1.61335 1.62175 1.62856 1.63721 1.64174 1.64882 1.65103 1.66090 1.67016 1.67222 1.67712 1.68735 1.68953 1.69519 1.69644 1.70579 1.71013 1.71359 1.72437 1.72957 1.73697 1.73812 1.74007 1.74992 1.75672 1.76287 1.76424 1.77678 1.78454 1.78548 1.79310 1.79861 1.80362 1.81332 1.81513 1.82815 1.82936 1.83215 1.84267 1.84920 1.85278 1.86270 1.86749 1.87137 1.87998 1.88304 1.89496 1.89808 1.90135 1.90599 1.90868 1.91815 1.93090 1.93345 1.94601 1.94839 1.95318 1.95967 1.97729 1.98193 1.99529 2.03566 2.10405 2.11427 2.12960 2.15990 2.19095 2.22348 2.24004 2.25330 2.25599 2.27202 2.27896 2.28662 2.29491 2.30490 2.31439 2.32309 2.33510 2.33736 2.34445 2.34865 2.36148 2.36670 2.37048 2.37932 2.38174 2.39402 2.40032 2.41016 2.41144 2.42857 2.43509 2.43665 2.44836 2.45648 2.46700 2.47707 2.48091 2.48203 2.50114 2.50540 2.52513 2.53299 2.53756 2.54458 2.54811 2.56851 2.57637 2.61069 2.64220 2.68339 2.71267 2.72022 2.73332 2.73396 2.74138 2.75024 2.76130 2.77531 2.77641 2.79008 2.79848 2.80581 2.80869 2.81383 2.82715 2.83696 2.84148 2.84524 2.84978 2.85604 2.85809 2.86977 2.88314 2.89010 2.90301 2.90645 2.92170 2.92827 2.93693 2.94469 2.95536 2.96363 2.97006 2.97797 2.99428 3.02155 3.07104 3.09591 3.13996 3.14522 3.15832 3.16070 3.17390 3.18009 3.18955 3.19038 3.19193 3.19346 3.20128 3.20202 3.20438 3.20669 3.21338 3.21691 3.21766 3.22165 3.22614 3.22913 3.23042 3.23418 3.23609 3.24016 3.24386 3.24589 3.25037 3.25251 3.26041 3.26354 3.26558 3.27057 3.27452 3.27650 3.28018 3.28712 3.29079 3.29585 3.30493 3.30866 3.32705 3.32800 3.33416 3.38287 3.38919 3.40450 3.40904 3.41762 3.42323 3.42570 3.42975 3.43355 3.43874 3.44498 3.44782 3.45518 3.45682 3.46374 3.46784 3.47147 3.47849 3.48487 3.49208 3.61008 3.76769 3.77011 3.79198 3.80011 3.80806 3.81256 3.81569 3.81850 3.82523 3.83091 3.83348 3.83528 3.84368 3.84617 3.86283 3.87519 3.87757 3.87883 3.88982 3.89745 3.90317 3.91044 3.92386 3.93614 3.94878 3.95570 3.96745 3.98573 3.99160 3.99537 4.00443 4.00664 4.01302 4.01726 4.02164 4.02529 4.03177 4.03695 4.04243 4.04956 4.06090 4.06281 4.06877 4.07661 4.08593 4.09418 4.10202 4.11917 4.13347 4.16644 4.18651 4.30718 4.32860 4.45710 4.74314 4.82086 5.08242 5.10491 5.11249 5.12541 5.12847 5.13215 5.13880 5.14574 5.14883 5.16195 5.17400 5.18222 5.18292 5.19211 5.20686 5.21706 5.22554 5.24435 5.26416 5.31347 5.38161 5.40534 5.46550 5.48233 5.48553 5.48940 5.50258 5.52281 5.52451 5.53410 5.53914 5.56017 5.56407 5.57463 5.58292 5.59555 5.59947 5.61060 5.64303 5.65849 5.66118 5.67640 5.69454 5.73581 5.74178 5.74333 5.75755 5.76371 5.76917 5.77293 5.77848 5.78423 5.79105 5.80166 5.81383 5.82151 5.83264 5.84294 5.86200 5.87429 5.87478 5.89330 5.91757 6.48974 6.51005 6.52523 6.57681 6.63572 6.65619 6.69699 6.75467 6.85818 14.66993 49.97099 49.97776 49.99345 50.00135 50.00617 50.01065 50.01732 50.02027 50.02387 50.02557 50.02981 50.03479 50.03693 50.04044 50.04892 50.06122 50.06274 50.06633 50.07302 50.07918 50.09290 66.93417 66.96539 66.97575</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="66">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="66">B F F F O H H H H O H O H H H O 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 O H H O H H O H H O H H O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="66">0.781020 -0.353152 -0.376609 -0.393459 -0.699154 0.269418 0.360151 0.374151 0.359687 -0.627394 0.350485 -0.614849 0.335544 0.310306 0.292341 -0.780390 0.389932 -0.848382 0.440727 -0.662825 0.336331 -0.755283 0.292203 0.390060 -0.646644 0.308738 0.343670 -0.624282 0.340536 0.321311 -0.701002 0.329414 0.372398 -0.746239 0.430423 0.265852 -0.770418 0.366234 0.438623 -0.727691 0.360912 0.319059 -0.644561 0.226014 0.446260 -0.778077 0.351075 0.388077 -0.657320 0.294902 0.352753 -0.783116 0.373656 0.413359 -0.850027 0.442860 0.370373 -0.757870 0.387279 0.298497 -0.607832 0.263111 0.341002 -0.753897 0.369977 0.361752</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
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               </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">2.1397 -0.5625 -2.1781</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1047</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1302 -2.9961 14.8069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.1904 19.6705 -14.4800 10.1302 -2.9961 14.8069</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.2643 -11.5226 -24.4946 11.3988 -66.7437 -75.7477 28.6490 5.9636 29.6800 60.8785</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6967.3609 -4407.2555 -4715.6445 75.4251 -233.0269 228.1167 318.6282 -75.0981 -15.1933 -1804.6503 -2214.8300 -1481.9861 207.4225 109.8877 74.8167</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1930.2846569</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.446E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.863E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.4496049,10.8655088,-8.4159039,9.4338164,-0.5643992,12.9787618</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(B1F3H41O21)]</scalar>
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               </module>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002534 -0.000009858 0.000019913</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 3 4 5 42 36 6 15 27 18 64 16 22 20 11 14 48 58 13 15 65 16 18 17 41 43 19 38 34 21 33 40 23 24 28 26 27 66 29 30 52 32 33 56 52 35 36 49 38 39 59 55 41 42 57 44 45 53 46 47 48 50 51 61 53 54 58 56 57 63 59 60 62 63 65 66</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="76">1.4132 1.4155 1.4361 1.4499 1.9446 1.8851 0.9617 1.8983 1.9096 0.9803 1.8339 0.9727 1.9212 0.9722 0.9731 0.9748 1.7759 1.9279 0.9747 0.9739 1.7541 1.8768 1.9144 0.9871 1.7927 1.704 0.9842 1.7691 1.7877 0.9715 1.8592 1.9585 0.9612 0.9945 1.7015 0.9679 0.9754 1.9369 0.9721 0.9797 1.8414 0.9742 0.9792 1.7932 1.9192 0.9866 0.9709 1.8089 0.9832 0.9876 1.6451 1.7613 0.9811 0.9685 1.9047 0.9697 0.987 1.8107 1.732 0.9737 0.9869 0.9736 0.9799 1.8702 0.9809 0.9754 1.8685 0.987 0.9785 1.9282 0.9992 0.9612 0.9675 0.9752 0.9881 0.9765</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="110">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">2 2 2 3 3 4 1 1 1 1 1 6 6 15 16 11 11 14 10 13 13 15 12 10 5 8 8 8 13 13 17 7 7 7 14 14 19 9 9 21 20 8 8 23 26 26 27 24 24 29 28 32 32 33 31 19 19 35 34 38 38 39 21 21 21 41 41 42 3 17 17 17 44 44 45 45 45 47 35 35 50 49 30 30 30 32 32 53 43 52 39 39 39 56 56 57 31 11 11 11 54 54 59 51 51 62 7 7 65 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 1 3 4 5 5 5 5 5 5 8 10 10 10 11 12 12 12 13 14 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 21 22 22 22 25 25 25 28 28 28 30 31 31 31 32 34 34 34 35 37 37 37 40 40 40 40 40 40 42 43 43 43 43 43 43 46 46 46 49 49 49 51 52 52 52 52 52 52 53 54 55 55 55 55 55 55 56 58 58 58 58 58 58 61 61 61 64 64 64 66</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">3 4 5 4 5 5 42 36 6 15 27 15 27 27 22 14 48 48 58 15 65 65 16 18 12 13 17 41 17 41 41 14 19 38 19 38 38 21 33 33 40 23 24 24 27 66 66 29 30 30 52 33 56 56 52 35 36 36 49 39 59 59 41 42 57 42 57 57 40 44 45 53 45 53 53 47 48 48 50 51 51 61 32 53 54 53 54 54 52 58 56 57 63 57 63 63 55 54 59 60 59 60 60 62 63 63 65 66 66 64</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="110">110.1072 107.5393 108.1908 107.5091 112.0284 111.377 117.84 109.4278 110.7501 109.5868 115.1802 114.8954 112.94 92.4238 147.7832 104.4635 111.7065 97.8514 162.2447 105.7069 112.9529 99.4826 161.8832 154.043 165.5187 134.1318 103.5108 112.0626 93.4986 110.564 88.7478 101.6636 105.5185 125.5666 142.5348 87.8901 96.6248 105.4862 111.0323 100.9496 158.8515 129.6811 102.5019 106.0484 104.2352 115.0371 97.3959 118.5649 102.6489 104.2678 159.8748 103.3986 100.0272 102.1838 160.6759 97.8309 109.3127 102.6141 160.4013 106.4123 104.5644 116.4693 91.1872 155.2247 92.9336 104.4329 114.1529 97.8603 150.6352 98.6485 106.881 118.0781 107.9059 125.1784 99.0233 95.7782 101.686 105.0575 100.9755 102.8181 101.5562 161.3804 129.6216 90.0186 117.9415 94.5524 109.2507 104.6155 161.854 160.83 107.0042 120.3144 85.7259 103.4578 136.6709 104.9573 162.9585 99.588 97.453 125.8574 92.9808 125.6165 107.076 102.7624 107.733 104.8337 118.8067 86.8423 103.6693 150.9883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="110">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="32">A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">18 16 18 22 5 20 4 18 37 16 43 10 40 37 55 12 18 16 18 22 5 20 4 18 37 16 43 10 40 37 55 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 17 19 24 27 33 36 38 39 41 45 48 57 59 63 65 7 17 19 24 27 33 36 38 39 41 45 48 57 59 63 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">64 43 34 28 25 31 34 37 55 40 46 46 55 58 61 64 64 43 34 28 25 31 34 37 55 40 46 46 55 58 61 64</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">1 1 1 1 7 1 7 3 1 1 7 1 2 8 1 1 1 1 1 1 7 1 7 3 1 1 7 1 2 8 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="32">-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">185.963</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">170.9175</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.4293</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.4259</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">172.2877</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">165.7565</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.0015</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">189.1141</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.6099</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.806</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">189.7163</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">164.264</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">191.0825</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">170.2699</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">169.1912</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.3692</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.6772</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.6175</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.4201</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.7447</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.401</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">186.1945</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.4579</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">188.563</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.5658</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">192.0897</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">178.373</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">180.6452</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">175.4533</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">171.4114</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">189.4586</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.7381</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="181">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="181">2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 27 1 1 6 6 15 15 11 11 14 14 13 13 15 15 8 8 8 13 13 13 17 17 17 8 8 8 13 13 13 41 41 41 7 7 14 14 38 38 7 7 14 14 19 19 14 14 19 19 38 38 22 22 22 16 16 14 48 11 48 10 10 10 15 65 13 65 12 12 12 10 10 10 9 33 9 9 21 21 20 20 20 8 8 23 23 26 27 24 29 28 28 28 33 56 32 33 31 31 31 19 36 34 34 38 38 38 59 59 59 38 38 38 39 39 39 21 41 57 21 21 21 41 41 41 42 42 42 17 17 44 44 53 53 17 44 45 35 50 49 49 30 32 54 30 32 53 52 52 52 39 57 63 39 39 56 56 57 57 7 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="181">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 8 8 8 8 8 10 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 20 20 20 20 20 20 21 21 21 22 22 22 22 25 25 28 28 30 30 30 31 31 31 31 32 32 32 34 34 35 35 37 37 37 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 40 40 40 43 43 43 43 43 43 43 43 43 49 49 51 51 52 52 52 52 52 52 54 54 54 55 55 55 55 55 55 55 55 55 64 64</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="181">3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 42 34 34 15 15 15 25 25 25 25 25 25 46 46 46 46 64 64 64 64 40 40 40 40 40 40 40 40 40 43 43 43 43 43 43 43 43 43 34 34 34 34 34 34 37 37 37 37 37 37 64 64 64 64 64 64 16 16 16 22 22 11 11 14 14 58 58 58 13 13 15 15 16 16 16 18 18 18 21 21 31 31 31 31 40 40 40 28 28 28 28 66 66 30 30 52 52 52 32 32 56 56 52 52 52 35 35 49 49 55 55 55 55 55 55 58 58 58 58 58 58 42 42 42 55 55 55 55 55 55 55 55 55 46 46 46 46 46 46 53 53 53 51 51 61 61 53 53 53 54 54 54 58 58 58 56 56 56 61 61 61 61 61 61 66 66</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="181">42 42 42 36 36 36 6 15 27 6 15 27 6 15 27 40 19 35 12 12 12 26 66 26 66 26 66 45 47 45 47 7 66 7 66 21 42 57 21 42 57 21 42 57 44 45 53 44 45 53 44 45 53 35 36 35 36 35 36 39 59 39 59 39 59 65 66 65 66 65 66 13 17 41 23 24 58 58 18 18 54 59 60 16 16 5 5 8 17 41 7 19 38 40 40 32 56 32 56 41 42 57 29 30 29 30 64 64 52 52 32 53 54 52 52 55 55 30 53 54 49 49 50 51 56 57 63 56 57 63 11 54 60 11 54 60 3 3 3 39 56 63 39 56 63 39 56 63 47 48 47 48 47 48 52 52 52 61 61 62 63 43 43 43 58 58 58 11 59 60 31 31 31 51 62 51 62 51 62 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="181">-1.6175 -118.4898 118.8299 46.7072 165.2465 -71.6721 170.7857 43.0063 -59.5201 49.2308 -78.5486 178.925 -71.2269 160.9937 58.4673 -17.736 -22.2829 -123.6261 -91.2669 143.3029 26.577 -26.7751 89.922 103.083 -140.2199 -138.6621 -21.965 53.6781 150.1555 -52.9633 43.5141 -63.0932 -154.1811 47.5886 -43.4994 11.5814 -150.4071 103.5758 177.2227 15.2342 -90.7829 -91.047 106.9644 0.9473 -167.6749 81.1811 -31.7742 53.9363 -57.2078 -170.1631 -56.515 -167.659 79.3857 162.2142 57.0523 -53.4053 -158.5672 34.1792 -70.9827 -31.7333 95.0692 -133.8208 -7.0183 83.7332 -149.4643 130.5892 -126.2868 -77.9817 25.1423 34.942 138.0661 128.488 19.792 -74.402 -174.265 -50.7682 37.227 -67.5183 -85.4679 29.4387 69.3703 -24.9473 -142.3306 -70.7134 37.0418 119.3805 2.1427 -132.6655 -19.9953 69.979 -52.2766 171.7945 73.6473 -50.52 65.1333 -0.6732 100.1768 -109.7832 -8.9332 58.6751 -171.5478 -55.5838 -16.5187 96.7384 122.6147 -124.1283 73.9635 -35.5673 -55.1739 69.0699 79.7545 -16.1753 -122.782 73.5365 -31.6783 46.3058 -59.8899 -92.187 1.6169 108.8301 -63.5519 48.3409 54.8384 -49.8405 129.1445 11.3352 -93.3799 11.8145 -105.9948 149.2901 11.1955 -88.3826 142.0736 125.4375 25.8594 -103.6844 -178.0561 -50.5618 66.9574 114.8875 -4.4545 -148.0815 23.2754 -96.0667 120.3063 -88.1412 152.5167 8.8898 73.2567 -179.0377 -33.7299 73.9757 -165.9344 -58.2288 76.6986 -157.5318 -38.007 64.7303 -39.4999 -67.9036 42.4629 -14.7689 -144.5427 104.1993 111.2768 -86.9458 13.3046 -76.1627 21.9154 135.4313 -78.6474 49.3701 179.1944 -10.2613 94.9838 97.3977 -157.3572 -129.7007 -24.4556 -55.6238 63.2733</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="181">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="192">0.00024 0.00032 0.00043 0.00046 0.00056 0.00059 0.00069 0.00071 0.00075 0.00076 0.00094 0.00100 0.00109 0.00146 0.00156 0.00163 0.00219 0.00224 0.00236 0.00252 0.00272 0.00297 0.00334 0.00346 0.00356 0.00380 0.00402 0.00407 0.00427 0.00450 0.00477 0.00524 0.00539 0.00560 0.00567 0.00610 0.00613 0.00627 0.00646 0.00667 0.00692 0.00706 0.00734 0.00743 0.00765 0.00797 0.00806 0.00822 0.00876 0.00901 0.00919 0.00937 0.00945 0.00958 0.00991 0.01019 0.01034 0.01042 0.01045 0.01100 0.01121 0.01129 0.01137 0.01148 0.01183 0.01206 0.01226 0.01240 0.01301 0.01313 0.01336 0.01372 0.01376 0.01413 0.01444 0.01456 0.01509 0.01529 0.01571 0.01587 0.01599 0.01620 0.01669 0.01731 0.01743 0.01780 0.01817 0.01847 0.01898 0.01929 0.01951 0.01993 0.02000 0.02038 0.02107 0.02127 0.02165 0.02209 0.02235 0.02257 0.02340 0.02447 0.02511 0.02587 0.02655 0.02753 0.02842 0.02890 0.02980 0.03073 0.03161 0.03506 0.03613 0.03795 0.03862 0.03886 0.04039 0.04089 0.04139 0.04339 0.04395 0.04509 0.04583 0.04731 0.04937 0.05045 0.05098 0.05486 0.05782 0.05980 0.06303 0.06541 0.06785 0.06986 0.07074 0.07696 0.08756 0.09022 0.09332 0.09530 0.10362 0.10702 0.11068 0.11734 0.12873 0.13655 0.17937 0.21496 0.24285 0.25830 0.33331 0.35334 0.35938 0.36342 0.37382 0.39091 0.39636 0.40418 0.41194 0.41830 0.42120 0.43756 0.44051 0.44367 0.44833 0.44974 0.45931 0.46270 0.46612 0.46731 0.46858 0.47263 0.47350 0.47474 0.47984 0.48100 0.48386 0.48441 0.48625 0.48687 0.49043 0.49168 0.49432 0.49524 0.49599 0.50385 0.50884 0.51264 0.51456 0.53953 0.54288 0.54313</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 77.45 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">0.00128557 0.00000403 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000889 0.00000167 0.00000167</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="399">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="399">2.67029 2.67504 2.71377 2.74011 3.67450 3.56275 1.81728 3.58653 3.60875 1.85251 3.46602 1.83810 3.62977 1.83724 1.83888 1.84221 3.35662 3.64251 1.84181 1.84051 3.31466 3.54791 3.61703 1.86547 3.38746 3.22003 1.85992 3.34240 3.37793 1.83597 3.51442 3.70080 1.81640 1.87937 3.21554 1.82912 1.84324 3.66023 1.83699 1.85148 3.47878 1.84107 1.85027 3.38909 3.62517 1.86451 1.83478 3.41742 1.85813 1.86634 3.10835 3.32781 1.85414 1.83027 3.59930 1.83257 1.86519 3.42085 3.27353 1.84012 1.86488 1.83982 1.85191 3.53291 1.85363 1.84312 3.53308 1.86521 1.84921 3.64501 1.88829 1.81632 1.82833 1.84281 1.86735 1.84530 1.92170 1.87717 1.88822 1.87636 1.95539 1.94364 2.05652 1.91002 1.93307 1.91306 2.00993 2.00524 1.97096 1.61319 2.58056 1.82307 1.94894 1.70820 2.83259 1.84492 1.97111 1.73671 2.82478 2.68908 2.88852 2.34290 1.80665 1.95388 1.63213 1.92968 1.54868 1.77376 1.84176 2.19133 2.48770 1.53407 1.68711 1.84100 1.93664 1.76126 2.77171 2.26203 1.78829 1.85114 1.81930 2.00763 1.69981 2.06964 1.79199 1.81986 2.79112 1.80479 1.74557 1.78398 2.80534 1.70702 1.90706 1.79099 2.79974 1.85735 1.82504 2.03399 1.59262 2.70766 1.62274 1.82255 1.99227 1.70797 2.63006 1.72148 1.86481 2.06234 1.88331 2.18392 1.72841 1.67102 1.77412 1.83339 1.76285 1.79462 1.77250 2.81667 2.25792 1.57220 2.05958 1.65161 1.90891 1.82613 2.82366 2.80451 1.86801 2.09915 1.49613 1.80548 2.38587 1.83173 2.84363 1.73800 1.70075 2.19588 1.62152 2.19406 1.86885 1.79448 1.88053 1.82977 2.07349 1.51524 1.80918 2.63571 3.24584 2.98280 3.06208 3.09596 3.00680 2.89272 3.05474 3.30048 3.18734 3.20777 3.31172 2.86695 3.33531 2.97193 2.95331 3.02580 3.03106 3.08269 2.99143 3.08492 3.11369 3.25048 3.23609 3.29080 3.18642 3.35227 3.11270 3.15243 3.06173 2.99187 3.30726 3.22445 -0.02952 -2.06960 2.07266 0.81414 2.88312 -1.25190 2.98111 0.75063 -1.03898 0.85958 -1.37090 3.12268 -1.24268 2.81002 1.02041 -0.30719 -0.38795 -2.15622 -1.59362 2.49995 0.46291 -0.46699 1.56956 1.79911 -2.44752 -2.42021 -0.38366 0.93790 2.62095 -0.92321 0.75985 -1.10207 -2.69118 0.82981 -0.75930 0.20074 -2.62542 1.80760 3.09151 0.26534 -1.58482 -1.59045 1.86657 0.01641 -2.92497 1.41868 -0.55343 0.94065 -0.99888 -2.97098 -0.98705 -2.92659 1.38450 2.83096 0.99585 -0.93324 -2.76834 0.59624 -1.23886 -0.55472 1.65981 -2.33576 -0.12123 1.46126 -2.60740 2.27975 -2.20410 -1.36105 0.43829 0.61089 2.41023 2.24279 0.34415 -1.29904 -3.03839 -0.88447 0.64509 -1.18313 -1.49089 0.51393 1.21467 -0.43011 -2.47837 -1.23414 0.64689 2.08474 0.03871 -2.31671 -0.34901 1.22116 -0.91262 2.99916 1.28490 -0.87863 1.13825 -0.01122 1.74875 -1.91482 -0.15485 1.02142 -2.99683 -0.97281 -0.28947 1.68760 2.13683 -2.16929 1.29120 -0.62046 -0.96595 1.20306 1.39469 -0.28188 -2.14357 1.29589 -0.54098 0.80699 -1.04669 -1.62152 0.01760 1.89003 -1.11013 0.84179 0.95867 -0.86850 2.25444 0.19866 -1.62874 0.20571 -1.85006 2.60572 0.19349 -1.54431 2.47674 2.18813 0.45033 -1.81180 -3.10912 -0.88395 1.16702 2.00689 -0.07611 -2.58319 0.40638 -1.67662 2.09948 -1.53804 2.66215 0.15507 1.27915 -3.12471 -0.58766 1.29167 -2.89414 -1.01481 1.32698 -2.76069 -0.67498 1.12844 -0.69127 -1.18385 0.74298 -0.24773 -2.50848 1.83018 1.93935 -1.52438 0.22763 -1.32385 0.38756 2.36838 -1.37308 0.86051 3.12644 -0.17974 1.65820 1.69976 -2.74548 -2.26355 -0.42561 -0.97098 1.10396</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000064 0.000008 0.007062 0.001285</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.718973e-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">821</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">796</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">796</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1228</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">821</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3465.2407172333</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">66</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">T</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">-0.0895969252</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H41O21(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.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1474921 0.1145325 0.1100382</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=   796 RedAO= T EigKep=  4.40D-05  NBF=   796</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   796 1.00D-06 EigRej= -1.00D+00 NBFU=   796</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=   797   797   797   797   797 MxSgAt=    66 MxSgA2=    66.</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">-1930.28465687003</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1930.28465687</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">1.924208144628e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.152588121836e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.206237296556e+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=  1415577600 LenX=  1414213184 LenY=  1413538322</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=    66.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     67 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=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111</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">20579 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=    1415577600 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</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= 870000000 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</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=   72 NMatS0=     72 NMatT0=    0 NMatD0=   72 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FMM levels:  10  Number of levels for PrismC:   9</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   201 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  0 Test12= 8.17D-14 1.00D-09 XBig12= 1.02D+02 1.02D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  1 Test12= 8.17D-14 1.00D-09 XBig12= 6.12D+00 2.05D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  2 Test12= 8.17D-14 1.00D-09 XBig12= 5.12D-02 1.68D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  3 Test12= 8.17D-14 1.00D-09 XBig12= 2.33D-04 1.07D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  4 Test12= 8.17D-14 1.00D-09 XBig12= 4.36D-07 4.48D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  5 Test12= 8.17D-14 1.00D-09 XBig12= 4.35D-10 1.43D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">8 vectors produced by pass  6 Test12= 8.17D-14 1.00D-09 XBig12= 3.61D-13 3.79D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 8.17D-14 1.00D-09 XBig12= 3.68D-16 2.21D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1127 with   201 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      204.62 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">211.392 -0.830 203.913 -0.430 2.205 198.542</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">247.454 1.209 247.634 -1.282 2.694 240.332</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">PT144078.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Feb 13 22:22:17 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-24.56421 -24.56250 -24.55955 -19.06243 -19.06037 -19.05287 -19.04820 -19.04469 -19.04251 -19.04162 -19.04099 -19.04095 -19.03837 -19.03717 -19.03502 -19.03350 -19.03340 -19.03152 -19.03054 -19.02785 -19.02617 -19.02306 -19.01708 -19.01573 -6.77524 -1.11783 -1.07504 -1.07218 -0.95854 -0.95385 -0.94897 -0.94045 -0.93920 -0.93728 -0.93500 -0.93105 -0.92924 -0.92464 -0.92430 -0.92353 -0.92075 -0.91891 -0.91717 -0.91575 -0.91344 -0.91206 -0.90588 -0.90034 -0.89767 -0.50306 -0.48150 -0.47557 -0.47300 -0.46599 -0.46302 -0.45894 -0.45809 -0.45515 -0.45458 -0.45243 -0.44811 -0.44369 -0.44328 -0.44104 -0.43775 -0.43727 -0.43449 -0.43149 -0.42980 -0.42374 -0.42136 -0.41714 -0.41281 -0.36833 -0.36651 -0.35864 -0.35616 -0.34644 -0.34353 -0.33907 -0.33569 -0.33271 -0.32854 -0.32506 -0.32128 -0.31939 -0.31341 -0.31263 -0.30968 -0.30929 -0.30794 -0.30467 -0.30162 -0.29832 -0.29281 -0.29152 -0.28768 -0.28504 -0.27653 -0.27490 -0.25849 -0.25680 -0.25420 -0.24970 -0.24475 -0.24346 -0.24299 -0.24172 -0.24033 -0.23791 -0.23677 -0.23639 -0.23371 -0.23198 -0.22941 -0.22607 -0.22435 -0.22158 -0.22016 -0.21133 -0.21043</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="675">0.06727 0.07984 0.09027 0.10598 0.10719 0.11551 0.12812 0.13615 0.14766 0.15019 0.15998 0.16174 0.16718 0.17313 0.17564 0.18031 0.18462 0.19178 0.19546 0.19890 0.20311 0.20796 0.21099 0.21461 0.21647 0.21929 0.22154 0.22567 0.22791 0.23160 0.23312 0.23842 0.24038 0.24661 0.24770 0.25114 0.25365 0.25556 0.25933 0.25959 0.26464 0.26891 0.27024 0.27223 0.27294 0.27429 0.28117 0.28255 0.28701 0.28771 0.28853 0.29413 0.29809 0.29994 0.30122 0.30568 0.30675 0.31109 0.31210 0.31302 0.31560 0.32056 0.32215 0.32302 0.32474 0.32718 0.32879 0.33166 0.33526 0.33737 0.33872 0.34090 0.34161 0.34456 0.34622 0.34747 0.34868 0.34945 0.35240 0.35425 0.35587 0.35818 0.36230 0.36380 0.36546 0.36770 0.36907 0.37042 0.37352 0.37526 0.37824 0.38022 0.38128 0.38530 0.38676 0.39156 0.39541 0.39794 0.40074 0.40401 0.40593 0.41717 0.42027 0.42465 0.42918 0.43224 0.44202 0.44568 0.44753 0.45196 0.45655 0.46144 0.47390 0.48161 0.48930 0.49521 0.49689 0.51509 0.51667 0.51898 0.52301 0.52932 0.53775 0.54378 0.54565 0.55341 0.56091 0.57158 0.57352 0.57868 0.58187 0.58689 0.59420 0.59714 0.60530 0.60804 0.60988 0.61814 0.62256 0.62501 0.62989 0.63149 0.63499 0.63840 0.64108 0.64513 0.64908 0.65101 0.65658 0.66143 0.66703 0.66973 0.67323 0.67390 0.67922 0.68021 0.69090 0.69399 0.69730 0.70541 0.70969 0.71466 0.71918 0.72319 0.72740 0.72906 0.73322 0.73642 0.73750 0.74750 0.75090 0.75684 0.75836 0.76529 0.77266 0.77641 0.78495 0.78658 0.79413 0.80469 0.80635 0.80992 0.82085 0.82830 0.83558 0.84584 0.85709 0.87239 0.88054 0.90707 1.01866 1.03470 1.03808 1.04503 1.05309 1.05693 1.06486 1.06966 1.07618 1.08009 1.08819 1.08918 1.09374 1.09464 1.09894 1.10179 1.10273 1.10484 1.11077 1.11496 1.12035 1.12216 1.12740 1.13305 1.13773 1.13919 1.14412 1.14674 1.15160 1.15236 1.15785 1.16189 1.16609 1.16813 1.17322 1.17449 1.17711 1.18320 1.18580 1.19002 1.19367 1.20265 1.20435 1.21327 1.21601 1.22178 1.22766 1.22966 1.23439 1.23762 1.24286 1.24932 1.25306 1.26187 1.26926 1.27302 1.27467 1.28353 1.28987 1.30187 1.31390 1.32587 1.33175 1.34062 1.34693 1.35619 1.36299 1.36496 1.37047 1.37757 1.38144 1.38756 1.38908 1.39330 1.40034 1.40614 1.41036 1.42268 1.42902 1.42971 1.43258 1.43844 1.44129 1.44842 1.45023 1.46217 1.46528 1.46738 1.46856 1.47411 1.48011 1.48319 1.48838 1.49559 1.49615 1.50020 1.50571 1.50950 1.51185 1.51474 1.52169 1.53208 1.53396 1.53675 1.54126 1.54657 1.55172 1.55771 1.56460 1.56772 1.56979 1.57697 1.57954 1.58678 1.59356 1.59661 1.60591 1.61002 1.61335 1.62175 1.62856 1.63721 1.64174 1.64882 1.65103 1.66090 1.67016 1.67222 1.67712 1.68735 1.68953 1.69519 1.69644 1.70579 1.71013 1.71359 1.72437 1.72957 1.73697 1.73812 1.74007 1.74992 1.75672 1.76287 1.76424 1.77678 1.78454 1.78548 1.79310 1.79861 1.80362 1.81332 1.81513 1.82815 1.82936 1.83215 1.84267 1.84920 1.85278 1.86270 1.86749 1.87137 1.87998 1.88304 1.89496 1.89808 1.90135 1.90599 1.90868 1.91815 1.93090 1.93345 1.94601 1.94839 1.95318 1.95967 1.97729 1.98193 1.99529 2.03566 2.10405 2.11427 2.12960 2.15990 2.19095 2.22348 2.24004 2.25330 2.25599 2.27202 2.27896 2.28662 2.29491 2.30490 2.31439 2.32309 2.33510 2.33736 2.34445 2.34865 2.36148 2.36670 2.37048 2.37932 2.38174 2.39402 2.40032 2.41016 2.41144 2.42857 2.43509 2.43665 2.44836 2.45648 2.46700 2.47707 2.48091 2.48203 2.50114 2.50540 2.52513 2.53299 2.53756 2.54458 2.54811 2.56851 2.57637 2.61069 2.64220 2.68339 2.71267 2.72022 2.73332 2.73396 2.74138 2.75024 2.76130 2.77531 2.77641 2.79008 2.79848 2.80581 2.80869 2.81383 2.82715 2.83696 2.84148 2.84524 2.84978 2.85604 2.85809 2.86977 2.88314 2.89010 2.90301 2.90645 2.92170 2.92827 2.93693 2.94469 2.95536 2.96363 2.97006 2.97797 2.99428 3.02155 3.07104 3.09591 3.13996 3.14522 3.15832 3.16070 3.17390 3.18009 3.18955 3.19038 3.19193 3.19346 3.20128 3.20202 3.20438 3.20669 3.21338 3.21691 3.21766 3.22165 3.22614 3.22913 3.23042 3.23418 3.23609 3.24016 3.24386 3.24589 3.25037 3.25251 3.26041 3.26354 3.26558 3.27057 3.27452 3.27650 3.28018 3.28712 3.29079 3.29585 3.30493 3.30866 3.32705 3.32800 3.33416 3.38287 3.38919 3.40450 3.40904 3.41762 3.42323 3.42570 3.42975 3.43355 3.43874 3.44498 3.44782 3.45518 3.45682 3.46374 3.46784 3.47147 3.47849 3.48487 3.49208 3.61008 3.76769 3.77011 3.79198 3.80011 3.80806 3.81256 3.81569 3.81850 3.82523 3.83091 3.83348 3.83528 3.84368 3.84617 3.86283 3.87519 3.87757 3.87883 3.88982 3.89745 3.90317 3.91044 3.92387 3.93614 3.94878 3.95570 3.96745 3.98573 3.99160 3.99537 4.00443 4.00664 4.01302 4.01726 4.02164 4.02529 4.03177 4.03695 4.04243 4.04956 4.06090 4.06281 4.06877 4.07661 4.08593 4.09418 4.10202 4.11917 4.13347 4.16644 4.18651 4.30718 4.32860 4.45710 4.74314 4.82086 5.08242 5.10491 5.11249 5.12541 5.12847 5.13215 5.13880 5.14574 5.14883 5.16195 5.17400 5.18222 5.18292 5.19211 5.20686 5.21706 5.22554 5.24435 5.26416 5.31347 5.38161 5.40534 5.46550 5.48233 5.48553 5.48940 5.50258 5.52281 5.52451 5.53410 5.53914 5.56017 5.56407 5.57463 5.58292 5.59555 5.59947 5.61060 5.64303 5.65849 5.66118 5.67640 5.69454 5.73581 5.74178 5.74333 5.75755 5.76371 5.76917 5.77293 5.77848 5.78423 5.79105 5.80166 5.81383 5.82151 5.83264 5.84294 5.86200 5.87429 5.87478 5.89330 5.91757 6.48974 6.51005 6.52523 6.57681 6.63572 6.65619 6.69699 6.75467 6.85818 14.66993 49.97099 49.97776 49.99345 50.00135 50.00617 50.01065 50.01732 50.02027 50.02387 50.02557 50.02981 50.03479 50.03693 50.04044 50.04892 50.06122 50.06274 50.06633 50.07302 50.07918 50.09290 66.93417 66.96539 66.97575</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="66">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="66">B F F F O H H H H O H O H H H O 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 O H H O H H O H H O H H O H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="66">0.781020 -0.353152 -0.376609 -0.393459 -0.699154 0.269418 0.360151 0.374151 0.359687 -0.627394 0.350485 -0.614849 0.335544 0.310306 0.292341 -0.780391 0.389932 -0.848382 0.440727 -0.662825 0.336331 -0.755283 0.292203 0.390060 -0.646644 0.308738 0.343670 -0.624282 0.340536 0.321311 -0.701002 0.329414 0.372398 -0.746239 0.430423 0.265852 -0.770418 0.366234 0.438623 -0.727691 0.360912 0.319059 -0.644561 0.226014 0.446260 -0.778077 0.351075 0.388077 -0.657320 0.294902 0.352753 -0.783116 0.373656 0.413359 -0.850027 0.442860 0.370373 -0.757869 0.387279 0.298497 -0.607832 0.263111 0.341001 -0.753897 0.369977 0.361752</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="25">1 2 3 4 5 10 12 16 18 20 22 25 28 31 34 37 40 43 46 49 52 55 58 61 64</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">B F F F O O O O O O O O O O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.781020 -0.353152 -0.376609 -0.393459 -0.429736 0.033398 0.013036 -0.016307 -0.047504 0.033193 -0.073020 0.005764 0.037566 0.000811 -0.049964 0.034439 -0.047720 0.027713 -0.038925 -0.009664 0.003899 -0.036794 -0.072093 -0.003719 -0.022168</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">8.41828252e-01 -2.21305489e-01 -8.56936344e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">2.11392211e+02 -8.30376211e-01 2.03913010e+02 -4.29969749e-01 2.20457321e+00 1.98541807e+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">-2.0032 -0.0006 0.0001 0.0009 1.9621 4.8111 45.1619 52.7808 55.0355</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.1904 19.6705 -14.4800 10.1302 -2.9961 14.8069</array>
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            <formula convention="iupac:inchi" inline="InChI=1/B.3F.21O.41H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60;62;63;65;66/rA:66nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5006,-1.6417,-.0045;-1.3712,-.7921,.0018;-2.1442,-2.9284,.4656;-3.4583,-1.0954,.9156;-3.0284,-1.6828,-1.3543;-3.7081,-2.3584,-1.4338;-1.0448,1.8085,-1.4491;2.326,-2.5562,-1.8293;3.7402,-2.6729,.4066;1.0262,4.0721,-1.0961;1.4996,4.0548,-.2461;-.876,-1.6734,-3.2249;-.0785,-2.0634,-2.8226;.1399,3.7235,-.8883;-1.598,-1.8387,-2.5925;1.3856,-2.3537,-1.6848;1.3975,-1.4207,-1.3627;-1.1413,2.326,-.6221;-2.0597,2.157,-.3114;3.5078,-2.9643,1.3046;2.5635,-3.1896,1.2679;4.1589,-2.1191,-1.4549;4.9657,-2.4869,-1.8261;4.1901,-1.1429,-1.6424;-3.7177,.9036,-2.4141;-3.9203,1.4314,-1.6284;-3.5688,.0043,-2.0671;4.1905,.5454,-1.854;3.4568,.9525,-2.3449;4.0815,.8764,-.9384;3.2724,-.6939,2.9518;3.4865,-.0084,2.2935;3.4828,-1.5291,2.4862;-3.6027,1.7182,.4776;-3.3933,2.0571,1.3802;-3.6321,.7573,.6134;.0303,1.9633,1.8252;-.3377,1.971,.9135;.2136,1.0179,2.0442;.6509,-2.9893,.8973;.8284,-2.8662,-.0598;-.2839,-3.2392,.9392;1.1959,.1103,-.6423;.2623,.0318,-.392;1.2609,.7784,-1.3659;1.6667,1.8936,-2.6274;.8454,1.7697,-3.1357;1.5569,2.7612,-2.1702;-2.5821,2.2378,2.9868;-1.6561,2.3637,2.7138;-2.5635,1.3184,3.3256;3.3634,1.1128,.7407;2.5159,.7268,.4329;3.1348,2.0201,1.0164;.552,-.6382,2.5389;1.4815,-.6561,2.8706;.5303,-1.3639,1.8828;2.1252,3.5172,1.4964;1.3331,2.9653,1.754;2.3115,4.105,2.2338;-2.1655,-.5013,3.4922;-2.6093,-.8883,2.7245;-1.2136,-.6147,3.3137;-.9811,1.0588,-3.1216;-.8665,.0805,-3.2008;-1.9494,1.1811,-3.1542;</scalar>
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</molecule>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
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                  <scalar dataType="xsd:string">13-Feb-2024</scalar>
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                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(BF3H41O21)]</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
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               <parameter dictRef="g:keyword">
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                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3bj</scalar>
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               <parameter dictRef="g:keyword">
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                  <scalar dataType="xsd:string">guess=read</scalar>
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               </property>
            <formula convention="iupac:inchi" inline="InChI=1/B.3F.21O.41H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60;62;63;65;66/rA:66nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.405,-1.8771,.0902;-1.3538,-.9336,.0454;-1.9556,-3.0782,.6895;-3.4371,-1.3355,.929;-2.8806,-2.0893,-1.2629;-3.4966,-2.8271,-1.2957;-1.2026,1.5408,-1.6368;2.5421,-2.5234,-1.5129;3.8835,-2.3073,.7602;.6526,4.0023,-1.4461;1.0962,4.1056,-.5862;-.6741,-2.0612,-3.069;.1398,-2.34,-2.6109;-.2071,3.597,-1.2294;-1.4005,-2.2309,-2.4429;1.5835,-2.3929,-1.4128;1.504,-1.4368,-1.1805;-1.3716,2.1217,-.8654;-2.2822,1.9011,-.5641;3.6464,-2.5341,1.6754;2.7268,-2.8449,1.6357;4.3168,-1.8926,-1.1339;5.1645,-2.2198,-1.4472;4.2703,-.9389,-1.4123;-3.753,.3168,-2.581;-4.0272,.8947,-1.8545;-3.5394,-.5299,-2.1464;4.1327,.716,-1.7831;3.384,1.0092,-2.3293;3.9643,1.119,-.9061;3.1601,-.1514,3.093;3.337,.4868,2.3785;3.4575,-1.004,2.7145;-3.808,1.4016,.2224;-3.6597,1.8396,1.0939;-3.7592,.4585,.448;-.2579,2.0919,1.6351;-.5937,1.9828,.7174;-.0017,1.1908,1.9475;.8179,-2.8503,1.1978;1.0169,-2.8008,.2384;-.0928,-3.1774,1.2388;1.1467,.1301,-.6141;.2153,-.0076,-.382;1.1789,.7317,-1.3959;1.5303,1.7574,-2.7465;.7407,1.5147,-3.262;1.3306,2.6503,-2.3768;-2.9226,2.2391,2.6968;-2.002,2.4211,2.4373;-2.8367,1.3602,3.1217;3.1712,1.4446,.7236;2.3711,.958,.4318;2.8561,2.3495,.9059;.4608,-.376,2.6058;1.3764,-.2806,2.9619;.5242,-1.1582,2.0212;1.7056,3.7889,1.2152;.9555,3.1949,1.5032;1.8152,4.4563,1.898;-2.2896,-.3938,3.4705;-2.6718,-.8879,2.7316;-1.3258,-.4382,3.3285;-1.0174,.6486,-3.2283;-.8164,-.3187,-3.2113;-1.9908,.6809,-3.2977;</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/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua-BF3/acidi</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 acidity/ CONF1 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="66">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="66">11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 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 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="66">11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 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 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</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="66">3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 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 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="66">2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 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 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</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">821</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">796</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">796</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1228</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">821</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3465.2407172333</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">66</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">T</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">-0.0895969252</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H41O21(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.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1474921 0.1145325 0.1100382</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=   796 RedAO= T EigKep=  4.40D-05  NBF=   796</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   796 1.00D-06 EigRej= -1.00D+00 NBFU=   796</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=   797   797   797   797   797 MxSgAt=    66 MxSgA2=    66.</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">-1930.28465686999</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1930.28465687</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">1.924208145030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.152588121125e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.206237289037e+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=  1415577600 LenX=  1414213184 LenY=  1413538322</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">PT587.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Feb 13 22:23:32 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-24.56421 -24.56250 -24.55955 -19.06243 -19.06037 -19.05287 -19.04820 -19.04469 -19.04251 -19.04161 -19.04099 -19.04095 -19.03837 -19.03717 -19.03502 -19.03350 -19.03340 -19.03152 -19.03054 -19.02785 -19.02617 -19.02306 -19.01708 -19.01573 -6.77524 -1.11783 -1.07504 -1.07218 -0.95854 -0.95385 -0.94897 -0.94045 -0.93920 -0.93728 -0.93500 -0.93105 -0.92924 -0.92464 -0.92430 -0.92353 -0.92075 -0.91891 -0.91717 -0.91575 -0.91344 -0.91206 -0.90588 -0.90034 -0.89767 -0.50306 -0.48150 -0.47557 -0.47300 -0.46599 -0.46302 -0.45894 -0.45809 -0.45515 -0.45458 -0.45243 -0.44811 -0.44369 -0.44328 -0.44104 -0.43775 -0.43727 -0.43449 -0.43149 -0.42980 -0.42374 -0.42136 -0.41714 -0.41281 -0.36833 -0.36651 -0.35864 -0.35616 -0.34644 -0.34353 -0.33907 -0.33569 -0.33271 -0.32854 -0.32506 -0.32128 -0.31939 -0.31341 -0.31264 -0.30968 -0.30929 -0.30794 -0.30467 -0.30162 -0.29832 -0.29281 -0.29152 -0.28768 -0.28504 -0.27653 -0.27490 -0.25849 -0.25680 -0.25420 -0.24970 -0.24475 -0.24346 -0.24299 -0.24172 -0.24033 -0.23791 -0.23677 -0.23639 -0.23371 -0.23198 -0.22941 -0.22607 -0.22435 -0.22158 -0.22016 -0.21133 -0.21043</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="675">0.06727 0.07984 0.09027 0.10598 0.10719 0.11551 0.12812 0.13615 0.14766 0.15019 0.15998 0.16174 0.16718 0.17313 0.17564 0.18031 0.18462 0.19178 0.19546 0.19890 0.20311 0.20796 0.21099 0.21461 0.21647 0.21929 0.22154 0.22567 0.22791 0.23160 0.23312 0.23842 0.24038 0.24661 0.24770 0.25114 0.25365 0.25556 0.25933 0.25959 0.26464 0.26891 0.27024 0.27223 0.27294 0.27429 0.28117 0.28255 0.28701 0.28771 0.28853 0.29413 0.29809 0.29994 0.30122 0.30568 0.30675 0.31109 0.31210 0.31302 0.31560 0.32056 0.32215 0.32302 0.32474 0.32718 0.32879 0.33166 0.33526 0.33737 0.33872 0.34090 0.34161 0.34456 0.34622 0.34747 0.34868 0.34945 0.35240 0.35425 0.35587 0.35818 0.36230 0.36380 0.36546 0.36770 0.36907 0.37042 0.37352 0.37526 0.37824 0.38022 0.38128 0.38530 0.38676 0.39156 0.39541 0.39794 0.40074 0.40401 0.40593 0.41717 0.42027 0.42465 0.42918 0.43224 0.44202 0.44568 0.44753 0.45196 0.45655 0.46144 0.47390 0.48161 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1.23762 1.24286 1.24932 1.25306 1.26187 1.26926 1.27302 1.27467 1.28353 1.28987 1.30187 1.31390 1.32587 1.33175 1.34062 1.34693 1.35619 1.36299 1.36496 1.37047 1.37757 1.38144 1.38756 1.38908 1.39330 1.40034 1.40614 1.41036 1.42268 1.42902 1.42971 1.43258 1.43844 1.44129 1.44842 1.45023 1.46217 1.46528 1.46738 1.46856 1.47411 1.48011 1.48319 1.48838 1.49559 1.49615 1.50020 1.50571 1.50950 1.51185 1.51474 1.52169 1.53208 1.53396 1.53675 1.54126 1.54657 1.55172 1.55771 1.56460 1.56772 1.56979 1.57697 1.57954 1.58678 1.59356 1.59661 1.60591 1.61002 1.61335 1.62175 1.62856 1.63721 1.64174 1.64882 1.65103 1.66090 1.67016 1.67222 1.67712 1.68735 1.68953 1.69519 1.69644 1.70579 1.71013 1.71359 1.72437 1.72957 1.73697 1.73812 1.74007 1.74992 1.75672 1.76287 1.76424 1.77678 1.78454 1.78548 1.79310 1.79861 1.80362 1.81332 1.81513 1.82815 1.82936 1.83215 1.84267 1.84920 1.85278 1.86270 1.86749 1.87137 1.87998 1.88304 1.89496 1.89808 1.90135 1.90599 1.90868 1.91815 1.93090 1.93345 1.94601 1.94839 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3.27057 3.27452 3.27650 3.28018 3.28712 3.29079 3.29585 3.30493 3.30866 3.32705 3.32800 3.33416 3.38287 3.38919 3.40450 3.40904 3.41762 3.42323 3.42570 3.42975 3.43355 3.43874 3.44498 3.44782 3.45518 3.45682 3.46374 3.46784 3.47147 3.47849 3.48487 3.49208 3.61008 3.76769 3.77011 3.79198 3.80011 3.80806 3.81256 3.81569 3.81850 3.82523 3.83091 3.83348 3.83528 3.84368 3.84617 3.86283 3.87519 3.87757 3.87883 3.88982 3.89745 3.90317 3.91044 3.92386 3.93614 3.94878 3.95570 3.96745 3.98573 3.99160 3.99537 4.00443 4.00664 4.01302 4.01726 4.02164 4.02529 4.03177 4.03695 4.04243 4.04956 4.06090 4.06281 4.06877 4.07661 4.08593 4.09418 4.10202 4.11917 4.13347 4.16644 4.18651 4.30718 4.32860 4.45710 4.74314 4.82086 5.08242 5.10491 5.11249 5.12541 5.12847 5.13215 5.13880 5.14574 5.14883 5.16195 5.17400 5.18222 5.18292 5.19211 5.20686 5.21706 5.22554 5.24435 5.26416 5.31347 5.38161 5.40534 5.46550 5.48233 5.48553 5.48940 5.50258 5.52281 5.52451 5.53410 5.53914 5.56017 5.56407 5.57463 5.58292 5.59555 5.59947 5.61060 5.64303 5.65849 5.66118 5.67640 5.69454 5.73581 5.74178 5.74333 5.75755 5.76371 5.76917 5.77293 5.77848 5.78423 5.79105 5.80166 5.81383 5.82151 5.83264 5.84294 5.86200 5.87429 5.87478 5.89330 5.91757 6.48974 6.51005 6.52523 6.57681 6.63572 6.65619 6.69699 6.75467 6.85818 14.66993 49.97099 49.97776 49.99345 50.00135 50.00617 50.01065 50.01732 50.02027 50.02387 50.02557 50.02981 50.03479 50.03693 50.04044 50.04892 50.06122 50.06274 50.06633 50.07302 50.07918 50.09290 66.93417 66.96539 66.97575</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="66">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="66">B F F F O H H H H O H O H H H O 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 O H H O H H O H H O H H O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="66">0.781020 -0.353152 -0.376609 -0.393459 -0.699154 0.269418 0.360151 0.374151 0.359687 -0.627394 0.350485 -0.614849 0.335544 0.310306 0.292341 -0.780390 0.389932 -0.848382 0.440727 -0.662825 0.336331 -0.755283 0.292203 0.390060 -0.646644 0.308738 0.343670 -0.624282 0.340537 0.321311 -0.701002 0.329414 0.372398 -0.746239 0.430423 0.265852 -0.770418 0.366234 0.438623 -0.727691 0.360912 0.319059 -0.644561 0.226014 0.446260 -0.778077 0.351075 0.388077 -0.657320 0.294902 0.352753 -0.783116 0.373656 0.413359 -0.850027 0.442860 0.370373 -0.757870 0.387279 0.298497 -0.607832 0.263111 0.341002 -0.753897 0.369977 0.361752</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">2.1397 -0.5625 -2.1781</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1047</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-213.3847 -188.5238 -222.6743</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1302 -2.9961 14.8069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.1904 19.6705 -14.4800 10.1302 -2.9961 14.8069</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.2643 -11.5226 -24.4947 11.3988 -66.7437 -75.7477 28.6490 5.9636 29.6800 60.8785</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6967.3610 -4407.2556 -4715.6446 75.4251 -233.0268 228.1167 318.6282 -75.0981 -15.1933 -1804.6503 -2214.8300 -1481.9861 207.4224 109.8877 74.8167</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="121">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169</scalar>
                           <formula concise="H 41.0 B 1.0 F 3.0 O 21.0" formalCharge="0">
                              <atomArray count="41.0 1.0 3.0 21.0" elementType="H B F O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">LAMSABHI</scalar>
                           <scalar dataType="xsd:string">13-Feb-2024</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction acidity/ CONF1 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=-1930.2846569</scalar>
                           <scalar dataType="xsd:string">RMSD=2.267e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.7961596,-0.2105844,-0.9020949</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-2.4496046,10.8655088,-8.4159042,9.4338154,-0.564399,12.9787632</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(B1F3H41O21)]</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">-2.5005598099</scalar>
                           <scalar dataType="xsd:string">-1.6416615509</scalar>
                           <scalar dataType="xsd:string">-0.0045436601</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.3712204037</scalar>
                           <scalar dataType="xsd:string">-0.7921043259</scalar>
                           <scalar dataType="xsd:string">0.0018068874</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.1441981166</scalar>
                           <scalar dataType="xsd:string">-2.9284048574</scalar>
                           <scalar dataType="xsd:string">0.4656444793</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.4582619391</scalar>
                           <scalar dataType="xsd:string">-1.0953572505</scalar>
                           <scalar dataType="xsd:string">0.915610224</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.0284013103</scalar>
                           <scalar dataType="xsd:string">-1.6828251186</scalar>
                           <scalar dataType="xsd:string">-1.3542768902</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.7081245682</scalar>
                           <scalar dataType="xsd:string">-2.3584350514</scalar>
                           <scalar dataType="xsd:string">-1.4338390572</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.0447673182</scalar>
                           <scalar dataType="xsd:string">1.8084990775</scalar>
                           <scalar dataType="xsd:string">-1.4491449834</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.3259746509</scalar>
                           <scalar dataType="xsd:string">-2.5561739016</scalar>
                           <scalar dataType="xsd:string">-1.8293162928</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.7401783927</scalar>
                           <scalar dataType="xsd:string">-2.6729148156</scalar>
                           <scalar dataType="xsd:string">0.40662248</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.0262135579</scalar>
                           <scalar dataType="xsd:string">4.0720792104</scalar>
                           <scalar dataType="xsd:string">-1.096084267</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.4995630583</scalar>
                           <scalar dataType="xsd:string">4.0547641405</scalar>
                           <scalar dataType="xsd:string">-0.2460863343</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.876031483</scalar>
                           <scalar dataType="xsd:string">-1.6734106375</scalar>
                           <scalar dataType="xsd:string">-3.2248829045</scalar>
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                           <atom elementType="H" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.0784716563</scalar>
                           <scalar dataType="xsd:string">-2.0634057759</scalar>
                           <scalar dataType="xsd:string">-2.8226056723</scalar>
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
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                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">66</scalar>
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                     <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">-0.0895969252</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H41O21(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.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1474921 0.1145325 0.1100382</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=   796 RedAO= T EigKep=  4.40D-05  NBF=   796</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   796 1.00D-06 EigRej= -1.00D+00 NBFU=   796</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=   797   797   797   797   797 MxSgAt=    66 MxSgA2=    66.</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">-1930.28465686999</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1930.28465687</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">1.924208145030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.152588121125e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.206237289037e+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=  1415577600 LenX=  1414213184 LenY=  1413538322</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">PT169232.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb 14 05:07:52 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-24.56421 -24.56250 -24.55955 -19.06243 -19.06037 -19.05287 -19.04820 -19.04469 -19.04251 -19.04161 -19.04099 -19.04095 -19.03837 -19.03717 -19.03502 -19.03350 -19.03340 -19.03152 -19.03054 -19.02785 -19.02617 -19.02306 -19.01708 -19.01573 -6.77524 -1.11783 -1.07504 -1.07218 -0.95854 -0.95385 -0.94897 -0.94045 -0.93920 -0.93728 -0.93500 -0.93105 -0.92924 -0.92464 -0.92430 -0.92353 -0.92075 -0.91891 -0.91717 -0.91575 -0.91344 -0.91206 -0.90588 -0.90034 -0.89767 -0.50306 -0.48150 -0.47557 -0.47300 -0.46599 -0.46302 -0.45894 -0.45809 -0.45515 -0.45458 -0.45243 -0.44811 -0.44369 -0.44328 -0.44104 -0.43775 -0.43727 -0.43449 -0.43149 -0.42980 -0.42374 -0.42136 -0.41714 -0.41281 -0.36833 -0.36651 -0.35864 -0.35616 -0.34644 -0.34353 -0.33907 -0.33569 -0.33271 -0.32854 -0.32506 -0.32128 -0.31939 -0.31341 -0.31264 -0.30968 -0.30929 -0.30794 -0.30467 -0.30162 -0.29832 -0.29281 -0.29152 -0.28768 -0.28504 -0.27653 -0.27490 -0.25849 -0.25680 -0.25420 -0.24970 -0.24475 -0.24346 -0.24299 -0.24172 -0.24033 -0.23791 -0.23677 -0.23639 -0.23371 -0.23198 -0.22941 -0.22607 -0.22435 -0.22158 -0.22016 -0.21133 -0.21043</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="675">0.06727 0.07984 0.09027 0.10598 0.10719 0.11551 0.12812 0.13615 0.14766 0.15019 0.15998 0.16174 0.16718 0.17313 0.17564 0.18031 0.18462 0.19178 0.19546 0.19890 0.20311 0.20796 0.21099 0.21461 0.21647 0.21929 0.22154 0.22567 0.22791 0.23160 0.23312 0.23842 0.24038 0.24661 0.24770 0.25114 0.25365 0.25556 0.25933 0.25959 0.26464 0.26891 0.27024 0.27223 0.27294 0.27429 0.28117 0.28255 0.28701 0.28771 0.28853 0.29413 0.29809 0.29994 0.30122 0.30568 0.30675 0.31109 0.31210 0.31302 0.31560 0.32056 0.32215 0.32302 0.32474 0.32718 0.32879 0.33166 0.33526 0.33737 0.33872 0.34090 0.34161 0.34456 0.34622 0.34747 0.34868 0.34945 0.35240 0.35425 0.35587 0.35818 0.36230 0.36380 0.36546 0.36770 0.36907 0.37042 0.37352 0.37526 0.37824 0.38022 0.38128 0.38530 0.38676 0.39156 0.39541 0.39794 0.40074 0.40401 0.40593 0.41717 0.42027 0.42465 0.42918 0.43224 0.44202 0.44568 0.44753 0.45196 0.45655 0.46144 0.47390 0.48161 0.48930 0.49521 0.49689 0.51509 0.51667 0.51898 0.52301 0.52932 0.53775 0.54378 0.54565 0.55341 0.56091 0.57158 0.57352 0.57868 0.58187 0.58689 0.59420 0.59714 0.60530 0.60804 0.60988 0.61814 0.62256 0.62501 0.62989 0.63149 0.63499 0.63840 0.64108 0.64513 0.64908 0.65101 0.65658 0.66143 0.66703 0.66973 0.67323 0.67390 0.67922 0.68021 0.69090 0.69399 0.69730 0.70541 0.70969 0.71466 0.71918 0.72319 0.72740 0.72906 0.73322 0.73642 0.73750 0.74750 0.75090 0.75684 0.75836 0.76529 0.77266 0.77641 0.78495 0.78658 0.79413 0.80469 0.80635 0.80992 0.82085 0.82830 0.83558 0.84584 0.85709 0.87239 0.88054 0.90707 1.01866 1.03470 1.03808 1.04503 1.05309 1.05693 1.06486 1.06966 1.07618 1.08009 1.08819 1.08918 1.09374 1.09464 1.09894 1.10179 1.10273 1.10484 1.11077 1.11496 1.12035 1.12216 1.12740 1.13305 1.13773 1.13919 1.14412 1.14674 1.15160 1.15236 1.15785 1.16189 1.16609 1.16813 1.17322 1.17449 1.17711 1.18320 1.18580 1.19002 1.19367 1.20265 1.20435 1.21327 1.21601 1.22178 1.22766 1.22966 1.23439 1.23762 1.24286 1.24932 1.25306 1.26187 1.26926 1.27302 1.27467 1.28353 1.28987 1.30187 1.31390 1.32587 1.33175 1.34062 1.34693 1.35619 1.36299 1.36496 1.37047 1.37757 1.38144 1.38756 1.38908 1.39330 1.40034 1.40614 1.41036 1.42268 1.42902 1.42971 1.43258 1.43844 1.44129 1.44842 1.45023 1.46217 1.46528 1.46738 1.46856 1.47411 1.48011 1.48319 1.48838 1.49559 1.49615 1.50020 1.50571 1.50950 1.51185 1.51474 1.52169 1.53208 1.53396 1.53675 1.54126 1.54657 1.55172 1.55771 1.56460 1.56772 1.56979 1.57697 1.57954 1.58678 1.59356 1.59661 1.60591 1.61002 1.61335 1.62175 1.62856 1.63721 1.64174 1.64882 1.65103 1.66090 1.67016 1.67222 1.67712 1.68735 1.68953 1.69519 1.69644 1.70579 1.71013 1.71359 1.72437 1.72957 1.73697 1.73812 1.74007 1.74992 1.75672 1.76287 1.76424 1.77678 1.78454 1.78548 1.79310 1.79861 1.80362 1.81332 1.81513 1.82815 1.82936 1.83215 1.84267 1.84920 1.85278 1.86270 1.86749 1.87137 1.87998 1.88304 1.89496 1.89808 1.90135 1.90599 1.90868 1.91815 1.93090 1.93345 1.94601 1.94839 1.95318 1.95967 1.97729 1.98193 1.99529 2.03566 2.10405 2.11427 2.12960 2.15990 2.19095 2.22348 2.24004 2.25330 2.25599 2.27202 2.27896 2.28662 2.29491 2.30490 2.31439 2.32309 2.33510 2.33736 2.34445 2.34865 2.36148 2.36670 2.37048 2.37932 2.38174 2.39402 2.40032 2.41016 2.41144 2.42857 2.43509 2.43665 2.44836 2.45648 2.46700 2.47707 2.48091 2.48203 2.50114 2.50540 2.52513 2.53299 2.53756 2.54458 2.54811 2.56851 2.57637 2.61069 2.64220 2.68339 2.71267 2.72022 2.73332 2.73396 2.74138 2.75024 2.76130 2.77531 2.77641 2.79008 2.79848 2.80581 2.80869 2.81383 2.82715 2.83696 2.84148 2.84524 2.84978 2.85604 2.85809 2.86977 2.88314 2.89010 2.90301 2.90645 2.92170 2.92827 2.93693 2.94469 2.95536 2.96363 2.97006 2.97797 2.99428 3.02155 3.07104 3.09591 3.13996 3.14522 3.15832 3.16070 3.17390 3.18009 3.18955 3.19038 3.19193 3.19346 3.20128 3.20202 3.20438 3.20669 3.21338 3.21691 3.21766 3.22165 3.22614 3.22913 3.23042 3.23418 3.23609 3.24016 3.24386 3.24589 3.25037 3.25251 3.26041 3.26354 3.26558 3.27057 3.27452 3.27650 3.28018 3.28712 3.29079 3.29585 3.30493 3.30866 3.32705 3.32800 3.33416 3.38287 3.38919 3.40450 3.40904 3.41762 3.42323 3.42570 3.42975 3.43355 3.43874 3.44498 3.44782 3.45518 3.45682 3.46374 3.46784 3.47147 3.47849 3.48487 3.49208 3.61008 3.76769 3.77011 3.79198 3.80011 3.80806 3.81256 3.81569 3.81850 3.82523 3.83091 3.83348 3.83528 3.84368 3.84617 3.86283 3.87519 3.87757 3.87883 3.88982 3.89745 3.90317 3.91044 3.92386 3.93614 3.94878 3.95570 3.96745 3.98573 3.99160 3.99537 4.00443 4.00664 4.01302 4.01726 4.02164 4.02529 4.03177 4.03695 4.04243 4.04956 4.06090 4.06281 4.06877 4.07661 4.08593 4.09418 4.10202 4.11917 4.13347 4.16644 4.18651 4.30718 4.32860 4.45710 4.74314 4.82086 5.08242 5.10491 5.11249 5.12541 5.12847 5.13215 5.13880 5.14574 5.14883 5.16195 5.17400 5.18222 5.18292 5.19211 5.20686 5.21706 5.22554 5.24435 5.26416 5.31347 5.38161 5.40534 5.46550 5.48233 5.48553 5.48940 5.50258 5.52281 5.52451 5.53410 5.53914 5.56017 5.56407 5.57463 5.58292 5.59555 5.59947 5.61060 5.64303 5.65849 5.66118 5.67640 5.69454 5.73581 5.74178 5.74333 5.75755 5.76371 5.76917 5.77293 5.77848 5.78423 5.79105 5.80166 5.81383 5.82151 5.83264 5.84294 5.86200 5.87429 5.87478 5.89330 5.91757 6.48974 6.51005 6.52523 6.57681 6.63572 6.65619 6.69699 6.75467 6.85818 14.66993 49.97099 49.97776 49.99345 50.00135 50.00617 50.01065 50.01732 50.02027 50.02387 50.02557 50.02981 50.03479 50.03693 50.04044 50.04892 50.06122 50.06274 50.06633 50.07302 50.07918 50.09290 66.93417 66.96539 66.97575</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="66">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="66">B F F F O H H H H O H O H H H O 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 O H H O H H O H H O H H O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="66">0.781020 -0.353152 -0.376609 -0.393459 -0.699154 0.269418 0.360151 0.374151 0.359687 -0.627394 0.350485 -0.614849 0.335544 0.310306 0.292341 -0.780390 0.389932 -0.848382 0.440727 -0.662825 0.336331 -0.755283 0.292203 0.390060 -0.646644 0.308738 0.343670 -0.624282 0.340537 0.321311 -0.701002 0.329414 0.372398 -0.746239 0.430423 0.265852 -0.770418 0.366234 0.438623 -0.727691 0.360912 0.319059 -0.644561 0.226014 0.446260 -0.778077 0.351075 0.388077 -0.657320 0.294902 0.352753 -0.783116 0.373656 0.413359 -0.850027 0.442860 0.370373 -0.757870 0.387279 0.298497 -0.607832 0.263111 0.341002 -0.753897 0.369977 0.361752</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">2.1397 -0.5625 -2.1781</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1047</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-213.3847 -188.5238 -222.6743</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1302 -2.9961 14.8069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.1904 19.6705 -14.4800 10.1302 -2.9961 14.8069</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.2643 -11.5226 -24.4947 11.3988 -66.7437 -75.7477 28.6490 5.9636 29.6800 60.8785</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6967.3610 -4407.2556 -4715.6446 75.4251 -233.0268 228.1167 318.6282 -75.0981 -15.1933 -1804.6503 -2214.8300 -1481.9861 207.4224 109.8877 74.8167</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2024</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a58" x3="1.705616" y3="3.788865" z3="1.215173">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a59" x3="0.955528" y3="3.19488" z3="1.503183">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a60" x3="1.815206" y3="4.456349" z3="1.898025">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a61" x3="-2.289561" y3="-0.39384" z3="3.470499">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a62" x3="-2.67178" y3="-0.887876" z3="2.731648">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a63" x3="-1.325779" y3="-0.438172" z3="3.32849">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a64" x3="-1.017364" y3="0.648644" z3="-3.228256">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a65" x3="-0.816358" y3="-0.318692" z3="-3.211258">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a66" x3="-1.990827" y3="0.680864" z3="-3.29766">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="H41BF3O21"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">403.79360959999985</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/B.3F.21O.41H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60;62;63;65;66/rA:66nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.405,-1.8771,.0902;-1.3538,-.9336,.0454;-1.9556,-3.0782,.6895;-3.4371,-1.3355,.929;-2.8806,-2.0893,-1.2629;-3.4966,-2.8271,-1.2957;-1.2026,1.5408,-1.6368;2.5421,-2.5234,-1.5129;3.8835,-2.3073,.7602;.6526,4.0023,-1.4461;1.0962,4.1056,-.5862;-.6741,-2.0612,-3.069;.1398,-2.34,-2.6109;-.2071,3.597,-1.2294;-1.4005,-2.2309,-2.4429;1.5835,-2.3929,-1.4128;1.504,-1.4368,-1.1805;-1.3716,2.1217,-.8654;-2.2822,1.9011,-.5641;3.6464,-2.5341,1.6754;2.7268,-2.8449,1.6357;4.3168,-1.8926,-1.1339;5.1645,-2.2198,-1.4472;4.2703,-.9389,-1.4123;-3.753,.3168,-2.581;-4.0272,.8947,-1.8545;-3.5394,-.5299,-2.1464;4.1327,.716,-1.7831;3.384,1.0092,-2.3293;3.9643,1.119,-.9061;3.1601,-.1514,3.093;3.337,.4868,2.3785;3.4575,-1.004,2.7145;-3.808,1.4016,.2224;-3.6597,1.8396,1.0939;-3.7592,.4585,.448;-.2579,2.0919,1.6351;-.5937,1.9828,.7174;-.0017,1.1908,1.9475;.8179,-2.8503,1.1978;1.0169,-2.8008,.2384;-.0928,-3.1774,1.2388;1.1467,.1301,-.6141;.2153,-.0076,-.382;1.1789,.7317,-1.3959;1.5303,1.7574,-2.7465;.7407,1.5147,-3.262;1.3306,2.6503,-2.3768;-2.9226,2.2391,2.6968;-2.002,2.4211,2.4373;-2.8367,1.3602,3.1217;3.1712,1.4446,.7236;2.3711,.958,.4318;2.8561,2.3495,.9059;.4608,-.376,2.6058;1.3764,-.2806,2.9619;.5242,-1.1582,2.0212;1.7056,3.7889,1.2152;.9555,3.1949,1.5032;1.8152,4.4563,1.898;-2.2896,-.3938,3.4705;-2.6718,-.8879,2.7316;-1.3258,-.4382,3.3285;-1.0174,.6486,-3.2283;-.8164,-.3187,-3.2113;-1.9908,.6809,-3.2977;</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/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua-BF3/acidi</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 acidity/ CONF1 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="66">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="66">11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 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 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="66">11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 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 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</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="66">3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 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 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="66">2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 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 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</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">1494</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">1344</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1344</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1901</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1494</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3465.2407172333</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">66</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">T</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">-0.0895969252</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H41O21(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.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1474921 0.1145325 0.1100382</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=  1344 RedAO= T EigKep=  1.22D-05  NBF=  1344</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=  1344 1.00D-06 EigRej= -1.00D+00 NBFU=  1344</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=  1407  1407  1407  1407  1407 MxSgAt=    66 MxSgA2=    66.</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">-1930.30101995457</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.36786107813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066841123555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.36819902663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000337948497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.36868548562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000486458999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.36871881206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033326437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.36872117497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002362912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.36872131580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.36872134519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.36872134526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.36872134561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</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">-1930.36872135</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">1.923951684303e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.152657356063e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.207102034669e+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=  1415577600 LenX=  1411087108 LenY=  1408853578</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">PT19841.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb 14 05:49:35 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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67.17503 67.22992</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="66">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="66">B F F F O H H H H O H O H H H O 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 O H H O H H O H H O H H O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="66">0.919687 -0.249607 -0.468825 -0.364573 -0.951631 0.251777 0.380761 0.337566 0.346206 -0.637895 0.330785 -0.675242 0.314937 0.289827 0.361087 -0.919532 0.573443 -0.772544 0.424500 -0.667049 0.315370 -0.721240 0.245731 0.466736 -0.639336 0.270302 0.378291 -0.687387 0.309175 0.368801 -0.716117 0.332378 0.367396 -0.723389 0.383354 0.289473 -0.801946 0.407001 0.425450 -0.658729 0.389100 0.273275 -0.903076 0.416307 0.587340 -0.752759 0.291163 0.375401 -0.661762 0.298917 0.341368 -0.869862 0.469447 0.382453 -0.788670 0.410770 0.381164 -0.751841 0.466924 0.252410 -0.623845 0.279365 0.320651 -0.689319 0.381393 0.288695</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">2.2851 -0.3820 -2.1259</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1444</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-210.9024 -187.2146 -219.0590</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.5671 -2.8695 14.1130</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.1771 18.5107 -13.3337 9.5671 -2.8695 14.1130</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.6285 -8.4899 -22.4228 12.1216 -62.8981 -72.5562 27.8500 5.9384 27.9112 58.1171</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6910.2606 -4381.8900 -4647.3518 65.7614 -227.2454 222.7542 304.6499 -70.1275 -15.3428 -1786.8190 -2176.2130 -1467.8001 198.6950 105.5577 69.7424</array>
                  </list>
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