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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-DEPAZ11</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">LAMSABHI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization 21-agua-BF3/ CONF57 water</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">67</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">67</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">802</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">195</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">195</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(BF3H42O21)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(BF3H42O21)]</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">scrf=(smd,Solvent=Water)</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/>
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               <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">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
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            <formula convention="iupac:inchi" inline="InChI=1/B.3F.21O.42H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64;66;67/rA:67nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0728,-.1889,2.1396;-.7597,-1.3396,2.1037;-.6525,.8663,2.7274;1.159,-.5099,2.9847;.497,.2166,.8283;1.1615,-.4003,.4405;2.7202,.0031,-2.9363;-3.7847,-.3607,1.9239;-.2626,-4.7629,-1.6499;1.1094,3.3167,.7793;2.759,1.0197,-3.0386;1.763,1.3438,-3.1818;3.7336,2.0097,-.9388;4.1132,1.2785,-.4103;3.136,1.4229,-2.162;3.0154,2.3589,-.3642;-.5235,-4.1874,-.9234;-1.4727,-4.3989,-.7359;-3.6716,-1.3231,1.886;-2.728,-1.4405,2.0553;1.8184,2.6574,.8899;1.3543,1.7957,.8502;-.4988,4.1731,.336;-1.287,4.2525,.9297;-.4937,4.9677,-.2065;-3.3822,1.6139,1.7476;-3.467,1.505,.769;-2.4704,1.3617,1.9454;2.3497,-1.5083,-.1133;2.107,-2.3486,.3434;3.1606,-1.147,.3018;4.4472,-.0398,.8198;5.3542,-.315,.9867;4.1621,.4628,1.6182;-3.1504,-4.5256,-.484;-3.4193,-3.5971,-.6418;-3.2617,-4.6459,.4643;-2.6738,4.2969,1.8966;-2.3621,4.4074,2.8004;-3.0047,3.3753,1.8639;3.4542,1.4428,2.8818;2.7954,.8116,3.195;2.936,2.0456,2.3207;-.6966,-.6408,-4.1859;-.005,-1.1387,-4.6324;-.7594,-1.0442,-3.2946;2.5704,-1.5138,-2.7529;2.4956,-1.5911,-1.7678;1.6866,-1.7129,-3.081;1.389,-3.7567,1.0312;.9062,-3.3973,1.7822;.6951,-3.9716,.3763;-3.6259,-1.7843,-.8372;-2.6883,-1.6754,-1.0944;-3.6454,-1.6152,.1294;-.8834,1.8822,-1.0718;-.7789,2.7507,-.6183;-.4627,1.2439,-.4676;-3.5554,1.2848,-.9322;-3.6454,.3253,-1.0189;-2.6021,1.4645,-1.075;.4107,1.7051,-3.4311;-.0034,.8789,-3.7824;-.0325,1.8387,-2.5591;-.9611,-1.6293,-1.6454;-.7089,-2.5594,-1.4362;-.4998,-1.087,-.996;</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-6069966/Gau-2490980.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6069966/"</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/water/CO</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate</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=1,70=32201,71=1,72=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=5,53=1/2</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>
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                     <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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
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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 21-agua-BF3/ CONF57 water</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
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                  </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>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">2 2 2 5 5 5 5 5 5 19 19 21 21 21 21 21 21 29 29 29 29 29 29 13 13 13 13 47 47 47 47 21 21 21 23 23 23 62 62 62 62 21 21 21 21 21 21 32 32 32 32 32 32 35 35 35 35 35 35 50 50 50 50 50 50 65 65 65 65 65 65 65 65 65 53 53 53 53 43 43 43 38 38 38 38 38 38 56 56 56 56 56 56 56 56 56 38 38 38 38 59 59 59 59 47 47 47 47 47 47 50 50 50 50 50 50 31 31 31 32 32 32 41 41 41 41 41 41 53 53 53 53 43 43 62 62 62 62 65 65 65 65 65 65 65 65 65 65 65 65 59 59 59 59 59 59 62 62 62 62 62 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="162">20 20 20 6 22 6 22 6 22 8 55 10 16 43 10 16 43 30 31 48 30 31 48 14 16 14 16 48 49 48 49 16 22 43 24 25 57 63 64 63 64 10 22 43 10 22 43 31 33 34 31 33 34 36 37 36 37 36 37 30 51 30 51 30 51 46 54 67 46 54 67 46 54 67 36 54 36 54 41 41 41 39 40 39 40 39 40 58 61 64 58 61 64 58 61 64 24 39 24 39 60 61 60 61 7 49 7 49 7 49 51 52 51 52 51 52 32 32 32 14 33 34 42 43 42 43 42 43 54 55 54 55 21 21 12 64 12 64 54 66 67 54 66 67 46 66 67 46 66 67 27 60 27 60 27 60 12 63 12 63 12 63</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="162">26.1995 142.6124 -93.9314 -71.8783 171.9804 168.2027 52.0614 48.0473 -68.094 -4.0569 98.1721 -89.3071 144.2819 49.4335 149.3961 22.9851 -71.8633 28.3547 -83.7242 155.787 148.521 36.4421 -84.0467 12.1557 -100.0975 128.8798 16.6265 -92.3503 15.8931 24.6965 132.9399 86.344 -23.1319 -130.9424 92.7628 -123.4188 -11.9321 -23.0021 86.6632 -140.2322 -30.5669 -174.6704 -62.3589 29.2102 -63.2916 49.0199 140.589 -30.5078 106.6496 -141.1446 81.6379 -141.2047 -28.9989 -120.6919 132.0947 98.4136 -8.7998 -6.3688 -113.5823 91.0284 -163.806 -134.4735 -29.3078 -27.9501 77.2156 -1.1397 119.7373 -133.3644 -111.4342 9.4428 116.341 123.7388 -115.3842 -8.4859 -179.7778 87.4954 74.9234 -17.8034 143.8748 -67.178 31.2644 37.972 -71.3682 -112.334 138.3258 129.8294 20.4892 35.7176 146.1246 -78.8403 -88.7486 21.6584 156.6935 155.4397 -94.1533 40.8818 -57.21 -166.1814 47.8206 -61.1509 77.6941 -28.5085 173.0781 66.8754 50.8414 -56.5355 171.4252 64.0483 -61.7863 -169.1632 -25.952 80.772 81.1433 -172.1327 -147.9704 -41.2464 -51.4752 -159.9278 70.7787 -17.7709 -150.5476 82.4711 124.2641 20.0551 26.1016 -78.1074 -112.2919 143.4991 6.3537 -98.5994 113.507 8.554 39.6086 -61.0309 -31.7171 -142.8326 76.1689 -34.9466 -142.1326 -25.8373 99.2988 107.9288 -135.7759 -10.6399 117.527 -8.5013 -117.1864 -148.8078 85.1639 -23.5211 -53.9047 -156.7751 55.724 -47.1463 177.5624 74.692 84.122 -167.0889 -30.6786 78.1105 -148.3909 -39.6018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="162">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">827</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">802</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1236</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">827</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3392.9122700614</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">67</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=   802 RedAO= T EigKep=  5.72D-05  NBF=   802</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   802 1.00D-06 EigRej= -1.00D+00 NBFU=   802</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 58 out of a maximum of 390</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="195">0.00072 0.00151 0.00194 0.00261 0.00279 0.00318 0.00322 0.00354 0.00360 0.00416 0.00443 0.00483 0.00508 0.00514 0.00558 0.00571 0.00629 0.00691 0.00720 0.00762 0.00812 0.00844 0.00949 0.00988 0.01064 0.01119 0.01248 0.01363 0.01370 0.01435 0.01512 0.01647 0.01715 0.01899 0.02065 0.02080 0.02111 0.02256 0.02385 0.02585 0.02669 0.02709 0.02796 0.02897 0.03027 0.03058 0.03213 0.03323 0.03361 0.03422 0.03532 0.03725 0.03734 0.03968 0.03994 0.04089 0.04132 0.04269 0.04322 0.04385 0.04525 0.04555 0.04660 0.04713 0.04822 0.04884 0.04977 0.05097 0.05145 0.05209 0.05280 0.05365 0.05471 0.05529 0.05560 0.05628 0.05678 0.05696 0.05848 0.05896 0.05906 0.06011 0.06047 0.06112 0.06206 0.06231 0.06298 0.06347 0.06381 0.06473 0.06530 0.06556 0.06684 0.06786 0.06795 0.06809 0.06887 0.07050 0.07075 0.07148 0.07227 0.07249 0.07280 0.07349 0.07379 0.07468 0.07494 0.07628 0.07722 0.07832 0.07932 0.08003 0.08165 0.08227 0.08244 0.08330 0.08551 0.08796 0.08871 0.08902 0.08941 0.09134 0.09417 0.09615 0.09723 0.09817 0.10024 0.10202 0.10382 0.10579 0.10701 0.11107 0.11184 0.11330 0.11992 0.12420 0.12807 0.13163 0.13351 0.14345 0.15181 0.16888 0.18560 0.19595 0.20169 0.20986 0.24412 0.33407 0.34601 0.37233 0.39276 0.40339 0.41651 0.42223 0.43793 0.44811 0.45697 0.46507 0.46859 0.47013 0.47364 0.47620 0.47983 0.48647 0.49080 0.49217 0.49435 0.49664 0.49717 0.50131 0.50431 0.50673 0.50740 0.51038 0.51462 0.51570 0.51805 0.52204 0.52686 0.53519 0.53954 0.54266 0.54405 0.54607 0.54886 0.54955 0.54963 0.54998 0.55026 0.55061 0.55141 0.56132 0.56881 0.72183 1.37597</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-9.04544426e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000033 0.000005 0.000946 0.000199</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">-4.373594e-08</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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">1 1 1 1 2 5 5 6 7 7 8 9 10 10 11 11 12 13 13 13 14 16 17 17 17 18 19 19 21 21 23 23 23 24 26 26 26 27 29 29 29 30 31 32 32 34 35 35 36 38 38 41 41 44 44 44 46 47 47 50 50 53 53 54 56 56 56 56 59 59 62 62 65 65</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="161">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0836351446</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">BF3H42O21</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B" id="a1" x3="-0.010762" y3="0.749799" z3="-1.995226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="1.303581" y3="0.261593" z3="-2.224863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="0.038128" y3="2.15737" z3="-1.958157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-0.781439" y3="0.358664" z3="-3.113337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-0.55879" y3="0.273928" z3="-0.755509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="-0.790821" y3="-0.683982" z3="-0.789944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="-2.260914" y3="-2.618797" z3="2.054305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="3.362059" y3="2.376056" z3="-1.027905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="2.758819" y3="-4.230032" z3="-0.285058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-2.711234" y3="2.307531" z3="0.348828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a11" x3="-2.82738" y3="-1.912354" z3="2.529036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="-2.148921" y3="-1.251891" z3="2.99915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a13" x3="-4.218678" y3="-0.701956" z3="0.81488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="-4.166598" y3="-1.204663" z3="-0.023333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="-3.377551" y3="-1.400366" z3="1.816049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="-3.803723" y3="0.161302" z3="0.590471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a17" x3="2.662956" y3="-3.347607" z3="-0.658123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="3.577287" y3="-2.969416" z3="-0.701021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a19" x3="3.773706" y3="1.575708" z3="-1.389121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="3.030323" y3="1.108617" z3="-1.791679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a21" x3="-2.968596" y3="1.516432" z3="-0.158663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-2.119569" y3="1.068678" z3="-0.353791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a23" x3="-1.786957" y3="3.532524" z3="1.426437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-1.1708" y3="4.233511" z3="1.096171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-2.19912" y3="3.892514" z3="2.217782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a26" x3="1.983334" y3="3.601254" z3="-0.197082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="2.132273" y3="3.12697" z3="0.657071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.337495" y3="3.059862" z3="-0.670153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a29" x3="-1.205884" y3="-2.338719" z3="-0.978746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-0.566087" y3="-2.657061" z3="-1.659073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-2.093513" y3="-2.270712" z3="-1.388422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a32" x3="-3.780368" y3="-1.820457" z3="-1.706856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-4.409507" y3="-2.390619" z3="-2.160031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-3.818689" y3="-0.949875" z3="-2.167271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a35" x3="5.064728" y3="-2.148753" z3="-0.61037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="4.807235" y3="-1.385733" z3="-0.05276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="5.203858" y3="-1.767334" z3="-1.482958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a38" x3="-0.034817" y3="5.360162" z3="0.548177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-0.375916" y3="5.693726" z3="-0.287662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="0.732446" y3="4.806179" z3="0.294616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a41" x3="-3.758421" y3="0.691053" z3="-2.768933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-2.872274" y3="0.667395" z3="-3.149399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-3.624487" y3="1.148691" z3="-1.920803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a44" x3="1.006512" y3="-2.018792" z3="3.671095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="0.689918" y3="-2.925452" z3="3.729223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="1.254806" y3="-1.900478" z3="2.730163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a47" x3="-1.338244" y3="-3.61538" z3="1.338266">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="-1.253443" y3="-3.202655" z3="0.441415">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H" id="a49" x3="-0.475791" y3="-3.486971" z3="1.748372">
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                           </atom>
                           <atom elementType="O" id="a50" x3="0.772149" y3="-3.075449" z3="-2.661728">
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                           <atom elementType="H" id="a51" x3="0.978192" y3="-2.239483" z3="-3.091663">
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                           <atom elementType="H" id="a52" x3="1.488006" y3="-3.194707" z3="-2.006051">
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                           </atom>
                           <atom elementType="O" id="a53" x3="4.0318" y3="0.000791" z3="0.86557">
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                           <atom elementType="H" id="a54" x3="3.182773" y3="-0.480398" z3="0.933916">
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                           </atom>
                           <atom elementType="H" id="a55" x3="3.940105" y3="0.56546" z3="0.067984">
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                           </atom>
                           <atom elementType="O" id="a56" x3="-0.225454" y3="1.358991" z3="1.890525">
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                              </property>
                           </atom>
                           <atom elementType="H" id="a57" x3="-0.780767" y3="2.167419" z3="1.795547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a58" x3="-0.258752" y3="0.94038" z3="1.011249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a59" x3="2.357036" y3="2.250719" z3="2.117219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a60" x3="2.940698" y3="1.528553" z3="1.845089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a61" x3="1.455138" y3="1.866137" z3="2.106896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a62" x3="-1.18512" y3="-0.439133" z3="3.656432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a63" x3="-0.391005" y3="-1.021619" z3="3.743475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a64" x3="-0.896099" y3="0.260259" z3="3.022363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a65" x3="1.701649" y3="-1.518146" z3="1.069689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a66" x3="1.973163" y3="-2.251526" z3="0.468979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a67" x3="1.011068" y3="-1.041639" z3="0.595636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H42BF3O21"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">403.79360959999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.21O.42H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64;66;67/rA:67nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0108,.7498,-1.9952;1.3036,.2616,-2.2249;.0381,2.1574,-1.9582;-.7814,.3587,-3.1133;-.5588,.2739,-.7555;-.7908,-.684,-.7899;-2.2609,-2.6188,2.0543;3.3621,2.3761,-1.0279;2.7588,-4.23,-.2851;-2.7112,2.3075,.3488;-2.8274,-1.9124,2.529;-2.1489,-1.2519,2.9992;-4.2187,-.702,.8149;-4.1666,-1.2047,-.0233;-3.3776,-1.4004,1.816;-3.8037,.1613,.5905;2.663,-3.3476,-.6581;3.5773,-2.9694,-.701;3.7737,1.5757,-1.3891;3.0303,1.1086,-1.7917;-2.9686,1.5164,-.1587;-2.1196,1.0687,-.3538;-1.787,3.5325,1.4264;-1.1708,4.2335,1.0962;-2.1991,3.8925,2.2178;1.9833,3.6013,-.1971;2.1323,3.127,.6571;1.3375,3.0599,-.6702;-1.2059,-2.3387,-.9787;-.5661,-2.6571,-1.6591;-2.0935,-2.2707,-1.3884;-3.7804,-1.8205,-1.7069;-4.4095,-2.3906,-2.16;-3.8187,-.9499,-2.1673;5.0647,-2.1488,-.6104;4.8072,-1.3857,-.0528;5.2039,-1.7673,-1.483;-.0348,5.3602,.5482;-.3759,5.6937,-.2877;.7324,4.8062,.2946;-3.7584,.6911,-2.7689;-2.8723,.6674,-3.1494;-3.6245,1.1487,-1.9208;1.0065,-2.0188,3.6711;.6899,-2.9255,3.7292;1.2548,-1.9005,2.7302;-1.3382,-3.6154,1.3383;-1.2534,-3.2027,.4414;-.4758,-3.487,1.7484;.7721,-3.0754,-2.6617;.9782,-2.2395,-3.0917;1.488,-3.1947,-2.0061;4.0318,.0008,.8656;3.1828,-.4804,.9339;3.9401,.5655,.068;-.2255,1.359,1.8905;-.7808,2.1674,1.7955;-.2588,.9404,1.0112;2.357,2.2507,2.1172;2.9407,1.5286,1.8451;1.4551,1.8661,2.1069;-1.1851,-.4391,3.6564;-.391,-1.0216,3.7435;-.8961,.2603,3.0224;1.7016,-1.5181,1.0697;1.9732,-2.2515,.469;1.0111,-1.0416,.5956;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1266190 0.1162041 0.1001967</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-24.63880 -24.63665 -24.63534 -19.15414 -19.13197 -19.13089 -19.13063 -19.12965 -19.12850 -19.12768 -19.12730 -19.12720 -19.12592 -19.12591 -19.12584 -19.12496 -19.12267 -19.12240 -19.12216 -19.12102 -19.11971 -19.11865 -19.11423 -19.10238 -6.84175 -1.19464 -1.15054 -1.14670 -1.06280 -1.03458 -1.03123 -1.03071 -1.02630 -1.02496 -1.02295 -1.01984 -1.01857 -1.01758 -1.01540 -1.01476 -1.01256 -1.00937 -1.00613 -1.00369 -1.00024 -0.99976 -0.99800 -0.99324 -0.98357 -0.56872 -0.56507 -0.55862 -0.54728 -0.54621 -0.54227 -0.54078 -0.53972 -0.53859 -0.53726 -0.53646 -0.53581 -0.53461 -0.53411 -0.53301 -0.53265 -0.53188 -0.53045 -0.52973 -0.52807 -0.52551 -0.52352 -0.51625 -0.49530 -0.49072 -0.45481 -0.44240 -0.43534 -0.43455 -0.43071 -0.42774 -0.42497 -0.41672 -0.41601 -0.41357 -0.41116 -0.40962 -0.40645 -0.40600 -0.40299 -0.39993 -0.39906 -0.39632 -0.39187 -0.38696 -0.38417 -0.38273 -0.37744 -0.37395 -0.37333 -0.36402 -0.35004 -0.33448 -0.33386 -0.33216 -0.33089 -0.32933 -0.32876 -0.32834 -0.32751 -0.32688 -0.32613 -0.32530 -0.32400 -0.32386 -0.32175 -0.32147 -0.32075 -0.31964 -0.31734 -0.31578 -0.30955</array>
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5.46726 5.47025 5.48034 5.48584 5.49577 5.50042 5.50553 5.51601 5.54514 5.59685 5.66525 5.67469 5.67826 5.68080 5.68599 5.68965 5.69092 5.69327 5.69417 5.69981 5.70569 5.71960 5.72243 5.73269 5.73645 5.74899 5.75677 5.76803 5.79586 5.80968 5.84977 5.85917 6.39590 6.39702 6.42023 6.45297 6.45955 6.51602 6.55531 6.65452 6.70434 14.64106 49.89114 49.89821 49.90431 49.90998 49.91306 49.91711 49.91883 49.92292 49.92646 49.93392 49.93844 49.94638 49.95380 49.95675 49.96806 49.96910 49.97615 49.97863 49.99015 50.00467 50.02231 66.86162 66.88169 66.89162</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.5808 -8.3779 0.1069</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5491</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-202.2024 -155.2654 -201.2988</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.3958 -9.9554 -0.2282</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.9469 30.9902 -15.0433 -21.3958 -9.9554 -0.2282</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-101.8937 -62.9434 -54.3834 -60.3878 -69.7378 -89.2372 -14.7827 -33.9672 16.7231 -65.4604</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7532.5932 -5415.8919 -4362.5391 160.7570 -101.0331 -605.6969 -375.7484 -134.1266 7.7029 -1946.8087 -1859.7618 -1517.8263 360.4408 16.7756 -68.4686</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">BF3H42O21</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B" id="a1" x3="-0.050646" y3="0.620808" z3="-1.864605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="1.240385" y3="0.070202" z3="-2.205275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="0.099401" y3="2.026043" z3="-1.738223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-0.899918" y3="0.352416" z3="-2.977903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-0.559324" y3="0.081075" z3="-0.6380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="-0.93004" y3="-0.827557" z3="-0.760824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="-1.973877" y3="-2.568059" z3="2.169196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="3.246751" y3="2.363532" z3="-1.333864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="2.47075" y3="-4.38504" z3="-0.17318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-2.679819" y3="2.279167" z3="0.436437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a11" x3="-2.592009" y3="-1.917216" z3="2.650252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="-1.975537" y3="-1.204028" z3="3.088404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a13" x3="-4.134186" y3="-0.812894" z3="0.946439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="-4.152734" y3="-1.306586" z3="0.099029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="-3.200062" y3="-1.468585" z3="1.948583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="-3.761652" y3="0.064622" z3="0.702839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a17" x3="2.459754" y3="-3.505321" z3="-0.569705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="3.388735" y3="-3.172642" z3="-0.541537">
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                           </atom>
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                           </atom>
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                           <atom elementType="H" id="a40" x3="0.723835" y3="4.838691" z3="0.082416">
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                           <atom elementType="H" id="a42" x3="-2.762212" y3="0.559761" z3="-2.897884">
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                           <atom elementType="O" id="a44" x3="1.318103" y3="-1.769568" z3="3.559967">
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                           </atom>
                           <atom elementType="H" id="a45" x3="1.133713" y3="-2.711164" z3="3.667205">
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                           <atom elementType="H" id="a48" x3="-1.09811" y3="-3.204232" z3="0.474784">
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                           </atom>
                           <atom elementType="H" id="a58" x3="-0.25551" y3="0.984977" z3="0.980879">
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                           </atom>
                           <atom elementType="O" id="a59" x3="2.496203" y3="2.261641" z3="1.946755">
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                           </atom>
                           <atom elementType="H" id="a60" x3="3.027194" y3="1.513947" z3="1.612165">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a61" x3="1.573028" y3="1.927063" z3="1.970668">
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                           </atom>
                           <atom elementType="O" id="a62" x3="-0.993655" y3="-0.277482" z3="3.729778">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a63" x3="-0.178488" y3="-0.827341" z3="3.796027">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a64" x3="-0.753594" y3="0.407594" z3="3.059625">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O" id="a65" x3="1.486585" y3="-1.352938" z3="0.849402">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a66" x3="1.706834" y3="-2.164702" z3="0.341808">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a67" x3="0.805474" y3="-0.880655" z3="0.336708">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H42BF3O21"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">403.79360959999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.21O.42H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64;66;67/rA:67nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0506,.6208,-1.8646;1.2404,.0702,-2.2053;.0994,2.026,-1.7382;-.8999,.3524,-2.9779;-.5593,.0811,-.638;-.93,-.8276,-.7608;-1.9739,-2.5681,2.1692;3.2468,2.3635,-1.3339;2.4707,-4.385,-.1732;-2.6798,2.2792,.4364;-2.592,-1.9172,2.6503;-1.9755,-1.204,3.0884;-4.1342,-.8129,.9464;-4.1527,-1.3066,.099;-3.2001,-1.4686,1.9486;-3.7617,.0646,.7028;2.4598,-3.5053,-.5697;3.3887,-3.1726,-.5415;3.6082,1.5378,-1.7019;2.8204,1.0626,-2.0148;-2.9418,1.4648,-.0366;-2.0953,1.0141,-.2381;-1.8358,3.6272,1.379;-1.2303,4.3159,1.0118;-2.2418,4.0143,2.1642;1.9701,3.6169,-.4043;2.1908,3.1805,.4521;1.31,3.0319,-.8138;-1.3861,-2.4657,-1.0371;-.7424,-2.6706,-1.7506;-2.2893,-2.4125,-1.4142;-3.9966,-1.9086,-1.6294;-4.6897,-2.4214,-2.0626;-3.9747,-1.0291,-2.0772;4.9249,-2.3252,-.3835;4.645,-1.4558,-.0206;5.2908,-2.1283,-1.2549;-.0239,5.4057,.3766;-.3407,5.8416,-.4243;.7238,4.8387,.0824;-3.6878,.6347,-2.6121;-2.7622,.5598,-2.8979;-3.612,1.0865,-1.7487;1.3181,-1.7696,3.56;1.1337,-2.7112,3.6672;1.3802,-1.6356,2.5875;-.969,-3.5078,1.4073;-1.0981,-3.2042,.4748;-.0859,-3.191,1.6435;.816,-2.7484,-2.6849;.9979,-1.7959,-2.7037;1.4174,-3.0862,-1.9892;3.8432,.052,.6518;2.9795,-.4172,.7092;3.7995,.5642,-.1856;-.159,1.4731,1.8207;-.7403,2.2599,1.7223;-.2555,.985,.9809;2.4962,2.2616,1.9468;3.0272,1.5139,1.6122;1.573,1.9271,1.9707;-.9937,-.2775,3.7298;-.1785,-.8273,3.796;-.7536,.4076,3.0596;1.4866,-1.3529,.8494;1.7068,-2.1647,.3418;.8055,-.8807,.3367;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1292017 0.1209670 0.1025263</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=   798   797   797   798   798 MxSgAt=    67 MxSgA2=    67.</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=   802 RedAO= T EigKep=  4.70D-05  NBF=   802</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   802 1.00D-06 EigRej= -1.00D+00 NBFU=   802</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=   795   791   794   795   795 MxSgAt=    67 MxSgA2=    67.</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">-1.80223343e+00 -3.29613747e+00 4.20725867e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="67">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="67">5 9 9 9 8 1 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">0.002532248 0.001844899 -0.007385323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007496847 -0.008199499 -0.001319003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007925579 0.007449243 0.002584832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009745283 -0.000748688 0.005637263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000560344 0.002087980 -0.005253376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000759835 -0.000238098 0.001695645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074449 0.002415030 -0.000149684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000696929 0.004289485 0.000285943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001137540 -0.002058017 -0.001824037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001768314 0.001125110 -0.000703760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000970380 -0.000023722 -0.000678401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002605927 -0.000446257 0.000181265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001500641 0.001516828 -0.000074200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000904689 -0.001760020 0.001362624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000447230 -0.000672223 -0.002140502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001047586 0.000897427 0.001391827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001250370 0.000381023 0.001024105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000183583 -0.000215794 -0.000251613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002760749 -0.002253487 -0.000357560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005852192 -0.000744793 0.001194466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003150260 0.001860067 0.001018951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002832689 -0.003945235 0.000796181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001917501 -0.001371259 0.000607476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228632 0.000548212 -0.000063655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000378538 0.002662013 -0.001591095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002053706 0.000409590 0.001087846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000602993 0.000163820 -0.000375264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004636778 -0.001890828 0.001817242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000202693 -0.000336959 -0.001019153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000254009 0.000265761 0.000034061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001067063 0.000443122 0.000465753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000766582 0.000108076 -0.001934261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002553506 -0.001070815 0.000179443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100482 0.000750143 0.001227057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000069850 -0.001951792 -0.001451784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000976505 0.003297412 -0.000915725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000953752 -0.001469498 0.003443098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000665327 0.002205025 -0.001181843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000740892 0.001416895 0.003300893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001562371 -0.003387413 -0.000210158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002895213 0.000445020 0.000724002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004029112 -0.003570059 0.001590843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002045809 0.002736892 -0.002485612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001449802 0.001466410 -0.001718870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002039265 -0.001912368 -0.002370088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001045943 -0.001703055 0.003305559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001973926 -0.001390614 -0.001612061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000243227 -0.000361986 0.002152851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002900383 -0.001096241 -0.001823966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002941207 -0.001478608 0.000162056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001892979 0.001834536 0.003567576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002404013 -0.000722406 -0.002529931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698430 0.000385047 -0.001095578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002335664 0.000313480 -0.001647513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000845553 0.000316028 0.001368120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001238715 -0.000011177 -0.001364782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000365229 0.000560846 0.000551027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002024056 -0.002915038 0.003286670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002644585 0.001655150 -0.000477790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001076814 -0.004304475 -0.000686134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003288205 0.000879072 -0.000583848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001695089 0.001890891 -0.001693609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000321550 -0.000012610 -0.000492997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000951307 0.000324294 0.001486412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001247510 0.000996597 -0.001703046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000371295 -0.000679690 0.000612143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002490885 0.003001300 0.003022991</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.009745283</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002298244</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">-1930.84929846860</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.84930070204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002233445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.84930070628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.84930072642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.84930072694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.84930072703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</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">-1930.84930073</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">1.924430371996e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.143533670975e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.144649920269e+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=  1414193260 LenY=  1413508504</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">PT502135.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb 14 16:51:17 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="67">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="67">B F F F O H 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="67">0.999977 -0.475060 -0.442603 -0.446827 -0.993084 0.449302 0.471590 0.363755 0.329052 0.427515 -0.732855 0.521037 -0.748687 0.370064 0.506250 0.407708 -0.805216 0.469614 -0.713030 0.329405 -0.797817 0.369686 -0.823318 0.473793 0.331882 -0.740932 0.443007 0.300338 -0.934923 0.502045 0.438642 -0.755661 0.357484 0.385884 -0.717481 0.410125 0.309472 -0.723583 0.310557 0.403272 -0.589872 0.284221 0.326509 -0.698134 0.305201 0.382293 -0.668842 0.401349 0.303518 -0.691836 0.303794 0.405768 -0.870493 0.417578 0.446976 -0.824565 0.482554 0.402034 -0.813090 0.376244 0.401784 -0.832110 0.434565 0.430326 -0.764036 0.470482 0.347399</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-24.65046 -24.64967 -24.64659 -19.16736 -19.13199 -19.13186 -19.13159 -19.13002 -19.12724 -19.12677 -19.12605 -19.12586 -19.12528 -19.12448 -19.12401 -19.12399 -19.12264 -19.12234 -19.12218 -19.12159 -19.11964 -19.11659 -19.11585 -19.11412 -6.85828 -1.20283 -1.16078 -1.15746 -1.07203 -1.03231 -1.02898 -1.02807 -1.02418 -1.02211 -1.02045 -1.01690 -1.01629 -1.01455 -1.01163 -1.01104 -1.01099 -1.00994 -1.00551 -1.00321 -0.99997 -0.99843 -0.99832 -0.99293 -0.99011 -0.58152 -0.57138 -0.56441 -0.54981 -0.54901 -0.54579 -0.54369 -0.54050 -0.53945 -0.53745 -0.53692 -0.53571 -0.53449 -0.53282 -0.53218 -0.53095 -0.53014 -0.52867 -0.52724 -0.52466 -0.52385 -0.52203 -0.51522 -0.50177 -0.49552 -0.45739 -0.44392 -0.43640 -0.43375 -0.43229 -0.43089 -0.42856 -0.42309 -0.41607 -0.41454 -0.41285 -0.40930 -0.40723 -0.40622 -0.40252 -0.40131 -0.39776 -0.39606 -0.39169 -0.38905 -0.38719 -0.38256 -0.37701 -0.37633 -0.37317 -0.37186 -0.36006 -0.33672 -0.33375 -0.33283 -0.33175 -0.33053 -0.32786 -0.32720 -0.32685 -0.32614 -0.32558 -0.32507 -0.32386 -0.32282 -0.32237 -0.32071 -0.32056 -0.31973 -0.31952 -0.31708 -0.31325</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="681">-0.00898 0.01185 0.01583 0.02014 0.03996 0.04540 0.05125 0.05174 0.05746 0.06934 0.07741 0.08191 0.08370 0.08704 0.09209 0.09859 0.09875 0.10452 0.10914 0.11659 0.12144 0.12374 0.12519 0.12984 0.13015 0.13280 0.13413 0.13976 0.14032 0.14144 0.14827 0.15106 0.15849 0.15942 0.16199 0.16333 0.16980 0.17117 0.17242 0.17468 0.17754 0.18342 0.18511 0.18597 0.18681 0.18918 0.19189 0.19615 0.19798 0.20155 0.20318 0.20884 0.21217 0.21388 0.21477 0.21837 0.22145 0.22272 0.22480 0.22528 0.23175 0.23381 0.23534 0.23749 0.23784 0.24271 0.24629 0.24878 0.25078 0.25109 0.25459 0.25609 0.25828 0.26067 0.26388 0.26557 0.26718 0.26994 0.27099 0.27471 0.27635 0.27699 0.27876 0.28081 0.28149 0.28312 0.28455 0.28756 0.29063 0.29112 0.29351 0.29602 0.29769 0.30000 0.30286 0.30522 0.31076 0.31518 0.31831 0.31900 0.32151 0.32597 0.32712 0.33382 0.33965 0.34169 0.34421 0.35222 0.35818 0.36342 0.36626 0.36976 0.37560 0.38658 0.38854 0.39841 0.40562 0.41460 0.41829 0.42229 0.43010 0.43528 0.44295 0.45037 0.45159 0.46222 0.46655 0.47009 0.47452 0.48524 0.48952 0.49434 0.49760 0.50013 0.50484 0.50752 0.51255 0.51800 0.52361 0.52796 0.53237 0.53683 0.54252 0.54438 0.54852 0.55196 0.55647 0.56148 0.56392 0.56892 0.57292 0.57892 0.57939 0.58797 0.59353 0.59998 0.60097 0.60642 0.60723 0.61041 0.61615 0.61941 0.62499 0.62921 0.63500 0.63734 0.64637 0.64755 0.65058 0.65803 0.66184 0.66583 0.67385 0.67404 0.68320 0.68871 0.69412 0.69744 0.70235 0.70855 0.71642 0.72633 0.73660 0.73889 0.74146 0.76299 0.76845 0.77531 0.78273 0.79926 0.82825 0.87448 0.95110 0.95826 0.96568 0.96769 0.97121 0.97435 0.98126 0.98644 0.98975 0.99471 1.00398 1.00701 1.00854 1.01211 1.01588 1.02093 1.02616 1.02825 1.02913 1.03177 1.03538 1.04168 1.04713 1.04958 1.05457 1.06143 1.06438 1.06604 1.07274 1.07399 1.07964 1.08126 1.08401 1.08948 1.08956 1.09588 1.09804 1.09972 1.10763 1.11201 1.11630 1.12043 1.12253 1.12968 1.13395 1.13671 1.14241 1.14876 1.15224 1.15421 1.16753 1.16919 1.17330 1.17561 1.17978 1.19276 1.19670 1.20069 1.21431 1.21825 1.23380 1.23861 1.24550 1.24917 1.26137 1.26727 1.27219 1.28111 1.28972 1.29041 1.29246 1.30187 1.30934 1.31451 1.31495 1.32615 1.32684 1.32929 1.33526 1.33925 1.34522 1.34860 1.35011 1.35754 1.36093 1.36689 1.36924 1.37442 1.37951 1.38084 1.38406 1.39107 1.39464 1.40118 1.40736 1.41001 1.41039 1.41155 1.41741 1.42533 1.42948 1.43288 1.43711 1.44056 1.45165 1.45807 1.45995 1.46929 1.47086 1.47509 1.47999 1.48781 1.49427 1.49673 1.50343 1.50829 1.51255 1.51670 1.51916 1.53264 1.53664 1.53820 1.54552 1.55269 1.55566 1.55937 1.56084 1.57285 1.58001 1.58327 1.58943 1.59629 1.60359 1.61030 1.61378 1.61474 1.61938 1.62325 1.63091 1.63291 1.63857 1.64420 1.65093 1.66062 1.66426 1.66916 1.67260 1.68194 1.68681 1.68952 1.69633 1.70343 1.71449 1.71711 1.72495 1.72681 1.73421 1.73987 1.74491 1.75462 1.75843 1.76211 1.76829 1.77714 1.78361 1.78888 1.79574 1.80770 1.80980 1.81643 1.81905 1.82804 1.83674 1.84120 1.85058 1.86090 1.88675 1.89949 1.90552 1.91698 1.94878 2.02357 2.02588 2.02961 2.04972 2.05347 2.05899 2.06356 2.09309 2.12020 2.14473 2.17483 2.19856 2.21244 2.22106 2.22627 2.23756 2.24045 2.25945 2.26246 2.28277 2.28904 2.29612 2.29964 2.31206 2.31949 2.32295 2.33873 2.34390 2.35860 2.36227 2.36990 2.37600 2.38424 2.39779 2.40147 2.40945 2.41670 2.42028 2.44262 2.45351 2.46322 2.47737 2.48344 2.48693 2.50337 2.51968 2.53506 2.54373 2.56679 2.56765 2.59140 2.59611 2.60506 2.61379 2.61918 2.67394 2.68375 2.70486 2.70903 2.71698 2.72359 2.72769 2.73298 2.73694 2.74100 2.75117 2.75642 2.75904 2.76209 2.76484 2.77762 2.78249 2.79325 2.79727 2.80210 2.81030 2.82261 2.82991 2.84922 2.85328 2.86502 2.87596 2.88877 2.90545 2.91776 2.91832 2.92563 2.94599 2.96373 2.97179 3.02390 3.07699 3.08146 3.08473 3.08808 3.08831 3.09090 3.09592 3.09774 3.10280 3.10548 3.11079 3.11364 3.11759 3.11965 3.12455 3.12716 3.13002 3.13478 3.13641 3.13792 3.14219 3.14240 3.15110 3.15331 3.15438 3.16067 3.16270 3.16413 3.16981 3.17114 3.17445 3.18110 3.18528 3.18798 3.19603 3.19909 3.20428 3.21476 3.22729 3.23119 3.26940 3.29176 3.29597 3.30235 3.30805 3.31427 3.31739 3.32619 3.32918 3.33044 3.33848 3.34308 3.35159 3.35343 3.35694 3.36057 3.36328 3.36999 3.37868 3.38667 3.40032 3.40324 3.54798 3.60497 3.67973 3.68615 3.69360 3.69792 3.70520 3.70799 3.72681 3.73087 3.73797 3.74120 3.74799 3.75181 3.76378 3.76953 3.79152 3.79765 3.80578 3.81021 3.81350 3.82452 3.83581 3.83788 3.85386 3.86129 3.87627 3.88873 3.89794 3.90969 3.91689 3.92237 3.92580 3.93264 3.93695 3.93811 3.94008 3.94543 3.95086 3.95243 3.95485 3.95766 3.96261 3.96555 3.97511 3.98511 3.98816 3.99629 4.00084 4.02179 4.03732 4.06959 4.10190 4.21464 4.23762 4.41218 4.65542 4.68919 4.98855 4.99806 5.01275 5.01359 5.02090 5.03326 5.04023 5.04321 5.05509 5.05892 5.06102 5.07113 5.08635 5.10880 5.14627 5.15788 5.18168 5.19789 5.22041 5.26222 5.28355 5.36435 5.38992 5.39723 5.40329 5.40555 5.41457 5.42153 5.42943 5.43626 5.44690 5.45726 5.46324 5.47236 5.47749 5.48533 5.49729 5.50787 5.52616 5.58673 5.61501 5.66431 5.66897 5.67335 5.67406 5.67517 5.68359 5.68567 5.69014 5.69626 5.70302 5.70802 5.71152 5.71573 5.73167 5.73827 5.74593 5.74993 5.78033 5.78744 5.79541 5.84858 5.88636 6.39868 6.42428 6.43891 6.45031 6.47725 6.56720 6.63813 6.68772 6.76572 14.61922 49.88394 49.89469 49.89704 49.90721 49.90929 49.91867 49.92140 49.92399 49.93116 49.93504 49.93673 49.94455 49.95144 49.95632 49.96397 49.97204 49.97534 49.98068 49.99268 50.00606 50.02071 66.85571 66.87322 66.89553</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="67">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="67">B F F F O H 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="67">1.121679 -0.473753 -0.450381 -0.435356 -1.108335 0.511662 0.461581 0.356844 0.335183 0.445285 -0.673913 0.502170 -0.750387 0.377868 0.499167 0.402610 -0.804772 0.450396 -0.713409 0.326792 -0.793447 0.343724 -0.805713 0.452498 0.334245 -0.740836 0.426814 0.309127 -0.888464 0.427991 0.439634 -0.758453 0.364134 0.380931 -0.727721 0.424591 0.312157 -0.729346 0.314894 0.400196 -0.602013 0.280047 0.326775 -0.701555 0.308874 0.369366 -0.642247 0.385854 0.295042 -0.683700 0.291081 0.399427 -0.904629 0.438580 0.447870 -0.828262 0.473760 0.411453 -0.826123 0.407053 0.390966 -0.814006 0.418492 0.415062 -0.777981 0.459883 0.393043</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-2.47969374e+00 -3.07445232e+00 2.31861213e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.3028 -7.8145 0.5893</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.0567</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-194.3615 -152.2663 -207.3577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.0485 -9.0408 -2.2389</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.6997 32.3956 -22.6959 -21.0485 -9.0408 -2.2389</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-102.0421 -44.9659 -20.8652 -72.8391 -92.8591 -88.9984 -26.9070 -19.2324 4.1158 -68.7415</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6746.9618 -5144.5889 -4307.9739 126.9902 -110.3427 -603.7563 -287.4790 -71.9183 -67.6632 -1850.8427 -1820.7774 -1490.7466 387.8321 10.5052 -76.4239</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="681">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="681">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="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>
               <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">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1930.8493007</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.318E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.122E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.4249219,23.8149562,-8.3900343,-2.5098084,-8.5778475,15.2855155</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(B1F3H42O21)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">3.5775818 -0.9977111 -1.3639571</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="B" id="a1" x3="0.05067012" y3="-0.21215513" z3="1.95832611">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000052036 0.000033800 -0.000051576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011157 -0.000036241 0.000007327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013947 0.000007808 0.000009481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005165 -0.000013635 0.000006586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000017028 0.000002814 0.000019799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003606 -0.000005342 -0.000005325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000456 -0.000018179 -0.000004352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000016 -0.000000100 0.000006831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001558 0.000009871 -0.000007424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015957 -0.000008719 -0.000009374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000024776 0.000013286 0.000012682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018705 -0.000006319 -0.000011343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006937 -0.000010122 -0.000002335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005738 0.000006559 0.000001774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000367 0.000004703 -0.000006813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006582 -0.000007867 -0.000013189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000016641 -0.000001590 0.000021349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016128 -0.000003039 -0.000015433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010023 0.000001751 -0.000009533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005724 0.000005509 0.000010567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000023308 0.000017735 0.000024683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005670 -0.000007732 -0.000001213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009498 0.000006147 -0.000018442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018309 -0.000007261 0.000019120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007799 0.000002381 0.000010469</array>
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                        <array dataType="xsd:double" dictRef="cc:distance" size="74">1.4443 1.4189 1.4257 1.4334 1.8756 0.989 1.8411 1.7228 1.0184 1.5727 0.9737 0.965 0.9775 1.8487 1.0395 1.0312 1.4946 0.9809 1.5188 0.984 1.8369 1.7831 0.9872 1.8103 1.7875 1.7615 0.9717 1.8121 0.98 1.8772 0.9878 0.965 1.7854 1.7454 0.9862 0.9725 1.8118 1.7809 0.9825 0.9803 1.7071 1.8187 1.793 0.9649 0.9872 1.7711 0.9828 0.9654 1.8354 0.9653 0.9835 0.9716 0.9774 0.9655 0.9836 1.7842 1.7641 0.9892 0.9675 0.9699 0.9797 0.9846 0.9826 1.7676 0.9832 0.9762 1.7968 1.7389 0.9762 0.9822 0.9855 0.988 0.9824 0.9746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">2 2 2 3 3 4 1 1 1 6 21 7 7 12 14 14 15 9 9 9 18 18 52 8 8 20 10 10 10 16 16 22 10 10 10 24 24 25 27 27 28 6 6 6 30 30 31 29 14 14 14 31 31 33 18 18 36 24 24 39 34 34 42 21 45 45 46 7 7 48 30 30 51 36 36 54 57 57 57 58 58 61 27 27 60 12 12 63 46 46 46 54 54 66</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 2 5 5 5 10 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 31 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 43 44 44 44 47 47 47 50 50 50 53 53 53 56 56 56 56 56 56 59 59 59 62 62 62 65 65 65 65 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">3 4 5 4 5 5 20 6 22 22 23 12 15 15 15 16 16 18 52 66 52 66 66 20 55 55 16 22 43 22 43 43 24 25 57 25 57 57 28 40 40 30 31 48 31 48 48 32 31 33 34 33 34 34 36 37 37 39 40 40 42 43 43 41 46 63 63 48 49 49 51 52 52 54 55 55 58 61 64 61 64 64 60 61 61 63 64 64 54 66 67 66 67 67</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">107.7008 106.0522 112.056 108.6017 109.5258 112.7017 121.8268 111.8816 106.9253 100.3601 167.5556 106.1174 108.3326 109.7553 111.3687 104.0127 108.3915 106.5452 122.6714 118.6189 119.0916 97.417 89.0652 103.6139 100.2816 95.2925 125.2237 104.5451 134.8256 96.9629 93.1997 91.6114 126.7795 121.0165 79.6164 106.2984 103.2518 114.134 104.5588 102.6528 92.9724 98.1275 104.7108 102.9827 109.6093 116.2601 121.3084 159.8515 93.448 122.3789 97.858 126.0512 106.4844 106.6019 102.1451 110.3486 105.117 110.9232 105.9238 105.1679 99.8257 100.3693 102.7998 157.9079 104.7581 109.8861 96.4228 100.9492 105.6276 104.4042 97.394 100.1358 103.7183 90.7498 97.7888 105.0195 104.8111 112.0934 111.0696 107.0622 105.8271 115.148 101.5848 92.0058 104.992 103.0827 107.3623 103.3856 102.3493 112.9661 123.629 101.9537 106.9789 106.5767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="50">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 A143 A144</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">5 11 11 13 11 13 17 2 5 23 26 29 32 35 26 44 29 17 53 19 23 56 44 56 17 5 11 11 13 11 13 17 2 5 23 26 29 32 35 26 44 29 17 53 19 23 56 44 56 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">6 7 12 14 15 16 18 20 22 24 27 30 34 36 40 46 48 52 54 55 57 61 63 64 66 6 7 12 14 15 16 18 20 22 24 27 30 34 36 40 46 48 52 54 55 57 61 63 64 66</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">29 47 62 32 13 21 35 19 21 38 59 50 41 53 38 65 47 50 65 53 56 59 62 62 65 29 47 62 32 13 21 35 19 21 38 59 50 41 53 38 65 47 50 65 53 56 59 62 62 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">4 1 1 3 1 9 1 18 7 1 1 1 2 2 7 7 9 1 2 5 1 2 1 9 1 4 1 1 3 1 9 1 18 7 1 1 1 2 2 7 7 9 1 2 5 1 2 1 9 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="50">-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.9026</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">177.4089</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">180.3623</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">168.2146</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">181.8472</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">171.5705</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.9788</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.6527</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.1012</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">175.9458</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">174.5775</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">168.7111</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">171.4238</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">173.8059</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">172.8477</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">180.2298</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">184.8566</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">172.1289</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">182.5184</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">176.7133</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">174.4295</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">176.2245</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">168.4271</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">172.9325</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">182.3569</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">184.2451</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">180.3843</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">170.9897</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">174.0426</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">191.9056</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">182.7581</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">184.645</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">180.2943</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">193.0651</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="162">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">3 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 6 1 1 1 22 22 22 7 7 12 12 12 12 15 15 23 23 23 21 21 21 7 7 15 15 14 14 14 15 15 15 15 15 15 16 16 16 9 9 52 52 66 66 9 9 18 18 66 66 9 9 9 18 18 18 52 52 52 8 8 20 20 10 16 22 10 10 25 25 57 57 10 10 10 24 24 24 25 25 25 27 27 28 28 28 28 40 40 6 6 30 30 31 31 6 6 31 31 48 48 6 30 48 29 29 29 14 14 31 31 33 33 18 18 37 37 34 42 45 45 46 46 45 45 45 63 63 63 36 36 36 55 55 55 57 57 58 58 64 64 57 57 58 58 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 31 31 31 32 32 32 32 32 32 35 35 35 35 41 41 44 44 44 44 44 44 44 44 44 44 53 53 53 53 53 53 56 56 56 56 56 56 56 56 56 56 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">2 2 2 5 5 5 5 5 5 19 19 21 21 21 21 21 21 29 29 29 29 29 29 13 13 13 13 47 47 47 47 21 21 21 23 23 23 62 62 62 62 21 21 21 21 21 21 32 32 32 32 32 32 35 35 35 35 35 35 50 50 50 50 50 50 65 65 65 65 65 65 65 65 65 53 53 53 53 43 43 43 38 38 38 38 38 38 56 56 56 56 56 56 56 56 56 38 38 38 38 59 59 59 59 47 47 47 47 47 47 50 50 50 50 50 50 31 31 31 32 32 32 41 41 41 41 41 41 53 53 53 53 43 43 62 62 62 62 65 65 65 65 65 65 65 65 65 65 65 65 59 59 59 59 59 59 62 62 62 62 62 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="162">20 20 20 6 22 6 22 6 22 8 55 10 16 43 10 16 43 30 31 48 30 31 48 14 16 14 16 48 49 48 49 16 22 43 24 25 57 63 64 63 64 10 22 43 10 22 43 31 33 34 31 33 34 36 37 36 37 36 37 30 51 30 51 30 51 46 54 67 46 54 67 46 54 67 36 54 36 54 41 41 41 39 40 39 40 39 40 58 61 64 58 61 64 58 61 64 24 39 24 39 60 61 60 61 7 49 7 49 7 49 51 52 51 52 51 52 32 32 32 14 33 34 42 43 42 43 42 43 54 55 54 55 21 21 12 64 12 64 54 66 67 54 66 67 46 66 67 46 66 67 27 60 27 60 27 60 12 63 12 63 12 63</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="162">14.8091 130.9292 -105.712 -77.6173 173.4301 162.9268 53.9742 41.9141 -67.0386 -1.8056 98.2077 -85.0038 145.817 52.5605 158.4947 29.3155 -63.941 30.1326 -82.4061 148.8481 144.554 32.0153 -96.7306 16.7658 -97.5373 132.8623 18.5593 -103.2642 4.8053 13.6286 121.698 92.5569 -17.1068 -124.495 83.5496 -127.3239 -15.3085 -24.2347 83.9423 -140.8468 -32.6698 -178.4843 -66.157 25.4746 -63.1113 49.216 140.8476 -28.0625 111.3974 -134.8002 85.0979 -135.4422 -21.6398 -130.8569 119.0471 80.0972 -29.9988 -9.4949 -119.5909 73.325 172.1808 -145.6157 -46.76 -49.2023 49.6535 17.4257 122.929 -127.107 -93.806 11.6973 121.6612 146.9787 -107.518 2.4459 -175.8337 91.1293 79.5366 -13.5004 132.4708 -77.0662 20.0011 51.0666 -62.0647 -105.5588 141.3098 134.9851 21.8537 32.6334 146.9703 -79.8454 -92.7099 21.627 154.8112 151.4308 -94.2323 38.952 -60.2409 -176.4417 44.853 -71.3479 73.6124 -31.7578 169.428 64.0579 59.4599 -48.346 164.7678 56.9619 -54.8359 -162.6417 -11.1104 93.069 95.4256 -160.395 -114.5889 -10.4095 -45.3007 -149.7015 70.2647 -20.3928 -155.4185 78.8528 112.4048 8.3554 18.3927 -85.6567 -120.1625 135.7882 7.7845 -97.0319 121.4235 16.6072 58.1754 -44.5029 -34.9576 -144.327 71.8354 -37.534 -131.9863 -23.0609 108.0753 115.4532 -135.6214 -4.4852 105.3747 -11.1911 -122.9715 -156.8175 86.6167 -25.1637 -51.8592 -153.0026 60.9746 -40.1689 179.2655 78.122 86.3183 -166.9204 -27.4697 79.2916 -143.8296 -37.0684</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="162">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="195">-0.00030 0.00014 0.00040 0.00041 0.00050 0.00056 0.00064 0.00103 0.00117 0.00137 0.00141 0.00146 0.00182 0.00209 0.00212 0.00224 0.00237 0.00256 0.00274 0.00300 0.00311 0.00331 0.00351 0.00371 0.00382 0.00396 0.00423 0.00450 0.00458 0.00489 0.00517 0.00537 0.00548 0.00556 0.00575 0.00582 0.00608 0.00614 0.00632 0.00657 0.00683 0.00713 0.00732 0.00750 0.00759 0.00821 0.00833 0.00842 0.00856 0.00883 0.00898 0.00926 0.00947 0.00986 0.00996 0.01012 0.01028 0.01064 0.01078 0.01104 0.01115 0.01126 0.01145 0.01174 0.01197 0.01206 0.01240 0.01252 0.01295 0.01309 0.01337 0.01365 0.01373 0.01406 0.01420 0.01437 0.01476 0.01512 0.01541 0.01555 0.01568 0.01602 0.01618 0.01645 0.01664 0.01705 0.01731 0.01757 0.01776 0.01786 0.01822 0.01846 0.01886 0.01912 0.01926 0.01976 0.02056 0.02070 0.02137 0.02148 0.02246 0.02372 0.02395 0.02514 0.02536 0.02668 0.02757 0.02906 0.03021 0.03064 0.03193 0.03286 0.03389 0.03757 0.03983 0.04100 0.04163 0.04471 0.04707 0.04827 0.04869 0.05016 0.05200 0.05270 0.05365 0.05567 0.05653 0.05708 0.05813 0.05840 0.06122 0.06447 0.06645 0.06761 0.06996 0.07180 0.07517 0.07681 0.08185 0.08531 0.10704 0.12292 0.13307 0.14358 0.14645 0.16059 0.18886 0.21885 0.24386 0.30621 0.31097 0.32802 0.33458 0.34664 0.38737 0.38943 0.39849 0.40930 0.41455 0.41851 0.42342 0.42914 0.43152 0.43818 0.44326 0.44559 0.44739 0.44886 0.45167 0.45303 0.45520 0.45778 0.45940 0.46236 0.46527 0.46680 0.46896 0.47149 0.47336 0.47617 0.47722 0.47826 0.48913 0.49315 0.49964 0.50219 0.52505 0.52612 0.52624 0.52701 0.52732 0.52797 0.53691 0.69433 1.14136</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 75.27 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">0.00366944 0.00000941 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000700 0.00000157 0.00000157</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="380">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 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 A143 A144 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="380">2.72953 2.68135 2.69430 2.70854 3.54397 1.86891 3.47984 3.25595 1.92499 2.96908 1.83990 1.82363 1.84726 3.49224 1.96388 1.94862 2.82642 1.85363 2.87026 1.85946 3.47240 3.36869 1.86550 3.42153 3.37654 3.32809 1.83631 3.42353 1.85192 3.54795 1.86671 1.82363 3.37340 3.29832 1.86369 1.83770 3.42476 3.36514 1.85664 1.85230 3.22433 3.43662 3.39001 1.82343 1.86552 3.34682 1.85718 1.82435 3.46789 1.82410 1.85843 1.83612 1.84693 1.82449 1.85856 3.37474 3.33624 1.86932 1.82831 1.83292 1.85135 1.86043 1.85686 3.34236 1.85793 1.84473 3.39479 3.28559 1.84474 1.85616 1.86217 1.86701 1.85664 1.84165 1.87965 1.85080 1.95584 1.89538 1.91169 1.96712 2.12609 1.95217 1.86520 1.75177 2.92496 1.85108 1.89004 1.91627 1.94411 1.81525 1.89102 1.85946 2.14010 2.06479 2.08333 1.70017 1.55533 1.80844 1.75108 1.66398 2.18325 1.82479 2.35539 1.69226 1.62642 1.59943 2.20922 2.11317 1.39019 1.85539 1.80338 1.99444 1.82477 1.79114 1.62151 1.71363 1.82980 1.79197 1.91377 2.03053 2.11695 2.78633 1.63423 2.13530 1.70793 2.19891 1.85713 1.86050 1.78226 1.92700 1.83465 1.93547 1.84934 1.83557 1.74281 1.75104 1.79413 2.75623 1.82821 1.91719 1.68219 1.76437 1.84057 1.82113 1.69927 1.75046 1.80996 1.58451 1.70616 1.83296 1.82943 1.95442 1.93835 1.86946 1.84672 2.01123 1.77405 1.60714 1.83217 1.80061 1.87346 1.80487 1.78508 1.97421 2.15830 1.77747 1.86657 1.85987 3.12077 3.09530 3.14709 2.93567 3.17301 2.99490 3.00189 3.03011 3.10886 3.07124 3.04701 2.94426 2.99143 3.03310 3.01685 3.14210 3.22334 3.00429 3.18498 3.08491 3.04406 3.07583 2.94089 3.01933 3.18293 3.01629 3.10930 3.23510 3.21591 3.14643 2.98456 3.03675 3.34914 3.18976 3.22257 3.14649 2.86536 3.29880 3.00634 3.15534 3.11736 3.02336 3.17376 3.08923 3.17266 3.16995 3.01450 3.12920 3.09529 3.36711 0.25813 2.28461 -1.84549 -1.35567 3.02652 2.84259 0.94159 0.73048 -1.17052 -0.03362 1.71287 -1.48545 2.54560 0.91815 2.76527 0.51312 -1.11433 0.52777 -1.43787 2.60025 2.52309 0.55745 -1.68761 0.29431 -1.69999 2.31907 0.32477 -1.80770 0.07710 0.23193 2.11673 1.61939 -0.29342 -2.16994 1.45728 -2.22870 -0.27043 -0.42545 1.46333 -2.45927 -0.57049 -3.11472 -1.15495 0.44482 -1.10083 0.85894 2.45871 -0.49059 1.94496 -2.35240 1.48354 -2.36410 -0.37828 -2.28026 2.08120 1.39611 -0.52561 -0.16848 -2.09020 1.27541 3.00080 -2.53997 -0.81458 -0.85672 0.86867 0.30655 2.14663 -2.21831 -1.63338 0.20670 2.12495 2.56420 -1.87890 0.03934 -3.06636 1.59239 1.39035 -0.23409 2.31144 -1.34739 0.34672 0.88721 -1.08752 -1.84143 2.46704 2.35341 0.37869 0.56801 2.56367 -1.39482 -1.61602 0.37965 2.70435 2.64290 -1.64463 0.68007 -1.04801 -3.07575 0.78582 -1.24193 1.28497 -0.55414 2.95592 1.11681 1.04081 -0.83798 2.87637 0.99758 -0.95281 -2.83159 -0.19765 1.62051 1.66492 -2.80010 -1.99814 -0.17997 -0.79188 -2.61638 1.21967 -0.35215 -2.71054 1.38085 1.96147 0.14560 0.31737 -1.49849 -2.09822 2.36910 0.13962 -1.68990 2.12397 0.29445 1.01777 -0.77464 -0.60741 -2.51655 1.25612 -0.65303 -2.30805 -0.40829 1.88287 2.01232 -2.37110 -0.07994 1.83732 -0.19881 -2.14828 -2.73946 1.50759 -0.44187 -0.90620 -2.67316 1.06293 -0.70403 3.12846 1.36150 1.50360 -2.91427 -0.48199 1.38333 -2.51479 -0.64947</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">0.000033 0.000005 0.021842 0.003670</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">-8.317672e-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">827</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">802</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">802</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1236</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">827</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">3435.4749056123</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">67</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">-0.0868470765</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">BF3H42O21</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">0.1292017 0.1209670 0.1025263</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=   802 RedAO= T EigKep=  4.70D-05  NBF=   802</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   802 1.00D-06 EigRej= -1.00D+00 NBFU=   802</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=   795   791   794   795   795 MxSgAt=    67 MxSgA2=    67.</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">-1930.84930072697</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1930.84930073</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">1.924430384821e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.143533674189e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.144649939579e+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=  1414193260 LenY=  1413508504</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=    67.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     68 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=11111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</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">20891 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= 860000000 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   204 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">201 vectors produced by pass  0 Test12= 8.24D-14 1.00D-09 XBig12= 9.81D+01 1.05D+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">201 vectors produced by pass  1 Test12= 8.24D-14 1.00D-09 XBig12= 3.52D+00 1.33D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">201 vectors produced by pass  2 Test12= 8.24D-14 1.00D-09 XBig12= 3.81D-02 1.21D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">201 vectors produced by pass  3 Test12= 8.24D-14 1.00D-09 XBig12= 1.39D-04 6.42D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">201 vectors produced by pass  4 Test12= 8.24D-14 1.00D-09 XBig12= 2.48D-07 2.54D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">119 vectors produced by pass  5 Test12= 8.24D-14 1.00D-09 XBig12= 3.07D-10 1.13D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass  6 Test12= 8.24D-14 1.00D-09 XBig12= 2.80D-13 2.74D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 8.24D-14 1.00D-09 XBig12= 3.37D-16 1.74D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1134 with   204 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      256.41 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">258.357 -2.589 260.041 0.696 0.634 250.833</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">239.371 -1.812 242.944 0.976 1.188 233.968</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">PT248043.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb 15 01:37:16 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-24.65046 -24.64967 -24.64659 -19.16736 -19.13199 -19.13186 -19.13159 -19.13002 -19.12724 -19.12677 -19.12605 -19.12586 -19.12528 -19.12448 -19.12401 -19.12399 -19.12264 -19.12234 -19.12218 -19.12159 -19.11964 -19.11659 -19.11585 -19.11412 -6.85828 -1.20283 -1.16078 -1.15746 -1.07203 -1.03231 -1.02898 -1.02807 -1.02418 -1.02211 -1.02045 -1.01690 -1.01629 -1.01455 -1.01163 -1.01104 -1.01099 -1.00994 -1.00551 -1.00321 -0.99997 -0.99843 -0.99832 -0.99293 -0.99011 -0.58152 -0.57138 -0.56441 -0.54982 -0.54901 -0.54579 -0.54369 -0.54050 -0.53945 -0.53745 -0.53692 -0.53571 -0.53449 -0.53282 -0.53218 -0.53095 -0.53014 -0.52867 -0.52724 -0.52466 -0.52385 -0.52203 -0.51522 -0.50177 -0.49552 -0.45739 -0.44392 -0.43640 -0.43375 -0.43229 -0.43089 -0.42856 -0.42309 -0.41607 -0.41454 -0.41285 -0.40930 -0.40723 -0.40622 -0.40252 -0.40131 -0.39776 -0.39606 -0.39169 -0.38905 -0.38719 -0.38256 -0.37701 -0.37633 -0.37317 -0.37186 -0.36006 -0.33672 -0.33375 -0.33283 -0.33175 -0.33053 -0.32786 -0.32720 -0.32685 -0.32614 -0.32558 -0.32507 -0.32386 -0.32282 -0.32237 -0.32071 -0.32056 -0.31973 -0.31952 -0.31708 -0.31325</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="681">-0.00898 0.01185 0.01583 0.02014 0.03996 0.04540 0.05125 0.05174 0.05746 0.06934 0.07741 0.08191 0.08370 0.08704 0.09209 0.09859 0.09875 0.10452 0.10914 0.11659 0.12144 0.12374 0.12519 0.12984 0.13015 0.13280 0.13413 0.13976 0.14032 0.14144 0.14827 0.15106 0.15849 0.15942 0.16199 0.16333 0.16980 0.17117 0.17242 0.17468 0.17754 0.18342 0.18511 0.18597 0.18681 0.18918 0.19189 0.19615 0.19798 0.20155 0.20318 0.20884 0.21217 0.21388 0.21477 0.21837 0.22145 0.22272 0.22480 0.22528 0.23175 0.23381 0.23534 0.23749 0.23784 0.24271 0.24629 0.24878 0.25078 0.25109 0.25459 0.25609 0.25828 0.26067 0.26388 0.26557 0.26718 0.26994 0.27099 0.27471 0.27635 0.27699 0.27876 0.28081 0.28149 0.28312 0.28455 0.28756 0.29063 0.29112 0.29351 0.29602 0.29769 0.30000 0.30286 0.30522 0.31076 0.31518 0.31831 0.31900 0.32151 0.32597 0.32712 0.33382 0.33965 0.34169 0.34421 0.35222 0.35818 0.36342 0.36626 0.36976 0.37560 0.38658 0.38854 0.39841 0.40562 0.41460 0.41829 0.42229 0.43010 0.43528 0.44295 0.45037 0.45159 0.46222 0.46655 0.47009 0.47452 0.48524 0.48952 0.49434 0.49760 0.50013 0.50484 0.50752 0.51255 0.51800 0.52361 0.52796 0.53237 0.53683 0.54252 0.54438 0.54852 0.55196 0.55647 0.56148 0.56392 0.56892 0.57292 0.57892 0.57939 0.58797 0.59353 0.59998 0.60097 0.60642 0.60723 0.61041 0.61615 0.61941 0.62499 0.62921 0.63500 0.63734 0.64637 0.64755 0.65058 0.65803 0.66184 0.66583 0.67385 0.67404 0.68320 0.68871 0.69412 0.69744 0.70235 0.70855 0.71642 0.72633 0.73660 0.73889 0.74146 0.76299 0.76845 0.77531 0.78273 0.79926 0.82825 0.87448 0.95110 0.95826 0.96568 0.96769 0.97121 0.97435 0.98126 0.98644 0.98975 0.99471 1.00398 1.00701 1.00854 1.01211 1.01588 1.02093 1.02616 1.02825 1.02913 1.03177 1.03538 1.04168 1.04713 1.04958 1.05457 1.06143 1.06438 1.06604 1.07274 1.07399 1.07964 1.08126 1.08401 1.08948 1.08956 1.09588 1.09804 1.09972 1.10763 1.11201 1.11630 1.12043 1.12253 1.12968 1.13395 1.13671 1.14241 1.14876 1.15224 1.15421 1.16753 1.16919 1.17330 1.17561 1.17978 1.19276 1.19670 1.20069 1.21431 1.21825 1.23380 1.23861 1.24550 1.24917 1.26137 1.26727 1.27219 1.28111 1.28972 1.29041 1.29246 1.30187 1.30934 1.31451 1.31495 1.32615 1.32684 1.32929 1.33526 1.33925 1.34522 1.34860 1.35011 1.35754 1.36093 1.36689 1.36924 1.37442 1.37951 1.38084 1.38406 1.39107 1.39464 1.40118 1.40736 1.41001 1.41039 1.41155 1.41741 1.42533 1.42948 1.43288 1.43711 1.44056 1.45165 1.45807 1.45995 1.46929 1.47086 1.47509 1.47999 1.48781 1.49427 1.49673 1.50343 1.50829 1.51255 1.51670 1.51916 1.53264 1.53664 1.53820 1.54552 1.55269 1.55566 1.55937 1.56084 1.57285 1.58001 1.58327 1.58943 1.59629 1.60359 1.61030 1.61378 1.61474 1.61938 1.62325 1.63091 1.63291 1.63857 1.64420 1.65093 1.66062 1.66426 1.66916 1.67260 1.68194 1.68681 1.68952 1.69633 1.70343 1.71449 1.71711 1.72495 1.72681 1.73421 1.73987 1.74491 1.75462 1.75843 1.76211 1.76829 1.77714 1.78361 1.78888 1.79574 1.80770 1.80980 1.81643 1.81905 1.82804 1.83674 1.84120 1.85058 1.86090 1.88675 1.89949 1.90552 1.91698 1.94878 2.02357 2.02588 2.02961 2.04972 2.05347 2.05899 2.06356 2.09309 2.12020 2.14473 2.17483 2.19856 2.21244 2.22106 2.22627 2.23756 2.24045 2.25945 2.26246 2.28277 2.28904 2.29612 2.29964 2.31206 2.31949 2.32295 2.33873 2.34390 2.35860 2.36227 2.36990 2.37600 2.38424 2.39779 2.40147 2.40945 2.41670 2.42028 2.44262 2.45351 2.46322 2.47737 2.48344 2.48693 2.50337 2.51968 2.53506 2.54373 2.56679 2.56765 2.59140 2.59611 2.60506 2.61379 2.61918 2.67394 2.68375 2.70486 2.70903 2.71698 2.72359 2.72769 2.73298 2.73694 2.74100 2.75117 2.75642 2.75904 2.76209 2.76484 2.77762 2.78249 2.79325 2.79727 2.80210 2.81030 2.82261 2.82991 2.84922 2.85328 2.86502 2.87596 2.88877 2.90545 2.91776 2.91832 2.92563 2.94599 2.96373 2.97179 3.02390 3.07699 3.08146 3.08473 3.08808 3.08831 3.09090 3.09592 3.09774 3.10280 3.10548 3.11079 3.11364 3.11759 3.11965 3.12455 3.12716 3.13002 3.13478 3.13641 3.13792 3.14219 3.14240 3.15110 3.15331 3.15438 3.16067 3.16270 3.16413 3.16981 3.17114 3.17445 3.18110 3.18528 3.18798 3.19603 3.19909 3.20428 3.21476 3.22729 3.23119 3.26940 3.29176 3.29597 3.30235 3.30805 3.31427 3.31739 3.32619 3.32918 3.33044 3.33848 3.34308 3.35159 3.35343 3.35694 3.36057 3.36328 3.36999 3.37868 3.38667 3.40032 3.40324 3.54798 3.60497 3.67973 3.68615 3.69360 3.69792 3.70520 3.70799 3.72681 3.73087 3.73797 3.74120 3.74799 3.75181 3.76378 3.76953 3.79152 3.79765 3.80578 3.81021 3.81350 3.82452 3.83581 3.83788 3.85386 3.86129 3.87627 3.88873 3.89794 3.90969 3.91689 3.92237 3.92580 3.93264 3.93695 3.93811 3.94008 3.94543 3.95086 3.95243 3.95485 3.95766 3.96261 3.96555 3.97511 3.98511 3.98816 3.99629 4.00084 4.02179 4.03732 4.06959 4.10190 4.21464 4.23762 4.41218 4.65542 4.68919 4.98855 4.99806 5.01275 5.01359 5.02090 5.03326 5.04023 5.04321 5.05509 5.05892 5.06102 5.07113 5.08635 5.10880 5.14627 5.15788 5.18168 5.19789 5.22041 5.26222 5.28355 5.36435 5.38992 5.39723 5.40329 5.40555 5.41457 5.42153 5.42943 5.43626 5.44689 5.45726 5.46324 5.47236 5.47749 5.48533 5.49728 5.50787 5.52616 5.58673 5.61501 5.66431 5.66897 5.67335 5.67406 5.67517 5.68359 5.68567 5.69014 5.69626 5.70302 5.70802 5.71152 5.71573 5.73167 5.73827 5.74593 5.74993 5.78033 5.78744 5.79541 5.84858 5.88636 6.39868 6.42428 6.43891 6.45031 6.47725 6.56720 6.63813 6.68772 6.76572 14.61922 49.88394 49.89469 49.89704 49.90721 49.90929 49.91867 49.92140 49.92399 49.93116 49.93504 49.93673 49.94455 49.95144 49.95632 49.96397 49.97204 49.97534 49.98068 49.99268 50.00606 50.02071 66.85571 66.87322 66.89553</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="67">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="67">B F F F O H 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="67">1.121679 -0.473753 -0.450381 -0.435356 -1.108335 0.511662 0.461581 0.356844 0.335183 0.445285 -0.673913 0.502170 -0.750387 0.377868 0.499167 0.402610 -0.804772 0.450396 -0.713409 0.326792 -0.793447 0.343724 -0.805713 0.452498 0.334245 -0.740836 0.426814 0.309127 -0.888464 0.427991 0.439634 -0.758453 0.364134 0.380931 -0.727721 0.424591 0.312157 -0.729346 0.314894 0.400196 -0.602013 0.280047 0.326775 -0.701555 0.308874 0.369366 -0.642248 0.385854 0.295042 -0.683700 0.291081 0.399426 -0.904629 0.438580 0.447870 -0.828262 0.473760 0.411453 -0.826123 0.407053 0.390966 -0.814005 0.418492 0.415062 -0.777981 0.459883 0.393043</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 11 13 17 19 21 23 26 29 32 35 38 41 44 47 50 53 56 59 62 65</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">1.121679 -0.473753 -0.450381 -0.435356 -0.596673 0.789004 0.030091 -0.019193 -0.029772 -0.004438 -0.018970 -0.004895 -0.020839 -0.013388 0.009027 -0.014256 0.004810 -0.023315 0.038649 0.006808 -0.018179 0.056951 -0.028104 0.019548 0.074945</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-2.47969378e+00 -3.07445256e+00 2.31861078e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">2.58356582e+02 -2.58945877e+00 2.60040972e+02 6.96457475e-01 6.34480807e-01 2.50833123e+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">-31.4474 -10.3066 -0.0011 -0.0008 -0.0004 1.3700 16.1450 22.6240 26.4347</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="195">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195</array>
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                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
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                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">802</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">802</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1236</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">827</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">3435.4749056123</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">67</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">-0.0868470765</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">BF3H42O21</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">0.1292017 0.1209670 0.1025263</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=   802 RedAO= T EigKep=  4.70D-05  NBF=   802</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   802 1.00D-06 EigRej= -1.00D+00 NBFU=   802</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=   795   791   794   795   795 MxSgAt=    67 MxSgA2=    67.</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">-1930.84930072693</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1930.84930073</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">1.924430367305e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.143533673741e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.144649952623e+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=  1414193260 LenY=  1413508504</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">PT1161.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb 15 01:39:44 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-24.65046 -24.64967 -24.64659 -19.16736 -19.13199 -19.13186 -19.13159 -19.13002 -19.12724 -19.12677 -19.12605 -19.12586 -19.12528 -19.12448 -19.12401 -19.12399 -19.12264 -19.12234 -19.12218 -19.12159 -19.11964 -19.11659 -19.11585 -19.11412 -6.85828 -1.20283 -1.16078 -1.15746 -1.07203 -1.03231 -1.02898 -1.02807 -1.02418 -1.02211 -1.02045 -1.01690 -1.01629 -1.01455 -1.01163 -1.01104 -1.01099 -1.00994 -1.00551 -1.00321 -0.99997 -0.99843 -0.99832 -0.99293 -0.99011 -0.58152 -0.57138 -0.56441 -0.54981 -0.54901 -0.54579 -0.54369 -0.54050 -0.53945 -0.53745 -0.53692 -0.53571 -0.53449 -0.53282 -0.53218 -0.53095 -0.53014 -0.52867 -0.52724 -0.52466 -0.52385 -0.52203 -0.51522 -0.50177 -0.49552 -0.45739 -0.44392 -0.43640 -0.43375 -0.43229 -0.43089 -0.42856 -0.42309 -0.41607 -0.41454 -0.41285 -0.40930 -0.40723 -0.40622 -0.40252 -0.40131 -0.39776 -0.39606 -0.39169 -0.38905 -0.38719 -0.38256 -0.37701 -0.37633 -0.37317 -0.37185 -0.36006 -0.33672 -0.33375 -0.33283 -0.33175 -0.33053 -0.32786 -0.32720 -0.32685 -0.32614 -0.32558 -0.32507 -0.32386 -0.32282 -0.32237 -0.32071 -0.32056 -0.31973 -0.31952 -0.31708 -0.31325</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="681">-0.00898 0.01185 0.01583 0.02014 0.03996 0.04540 0.05125 0.05174 0.05746 0.06934 0.07741 0.08191 0.08370 0.08704 0.09209 0.09859 0.09875 0.10452 0.10914 0.11659 0.12144 0.12374 0.12519 0.12984 0.13015 0.13280 0.13413 0.13976 0.14032 0.14144 0.14827 0.15106 0.15849 0.15942 0.16199 0.16333 0.16980 0.17117 0.17242 0.17468 0.17754 0.18342 0.18511 0.18597 0.18681 0.18918 0.19189 0.19615 0.19798 0.20155 0.20318 0.20884 0.21217 0.21388 0.21477 0.21837 0.22145 0.22272 0.22480 0.22528 0.23175 0.23381 0.23534 0.23749 0.23784 0.24271 0.24629 0.24878 0.25078 0.25109 0.25459 0.25609 0.25828 0.26067 0.26388 0.26557 0.26718 0.26994 0.27099 0.27471 0.27635 0.27699 0.27876 0.28081 0.28149 0.28312 0.28455 0.28756 0.29063 0.29112 0.29351 0.29602 0.29769 0.30000 0.30286 0.30522 0.31076 0.31518 0.31831 0.31900 0.32151 0.32597 0.32712 0.33382 0.33965 0.34169 0.34421 0.35222 0.35818 0.36342 0.36626 0.36976 0.37560 0.38658 0.38854 0.39841 0.40562 0.41460 0.41829 0.42229 0.43010 0.43528 0.44295 0.45037 0.45159 0.46222 0.46655 0.47009 0.47452 0.48524 0.48952 0.49434 0.49760 0.50013 0.50484 0.50752 0.51255 0.51800 0.52361 0.52796 0.53237 0.53683 0.54252 0.54438 0.54852 0.55196 0.55647 0.56148 0.56392 0.56892 0.57292 0.57892 0.57939 0.58797 0.59353 0.59998 0.60097 0.60642 0.60723 0.61041 0.61615 0.61941 0.62499 0.62921 0.63500 0.63734 0.64637 0.64755 0.65058 0.65803 0.66184 0.66583 0.67385 0.67404 0.68320 0.68871 0.69412 0.69744 0.70235 0.70855 0.71642 0.72633 0.73660 0.73889 0.74146 0.76299 0.76845 0.77531 0.78273 0.79926 0.82825 0.87448 0.95110 0.95826 0.96568 0.96769 0.97121 0.97435 0.98126 0.98644 0.98975 0.99471 1.00398 1.00701 1.00854 1.01211 1.01588 1.02093 1.02616 1.02825 1.02913 1.03177 1.03538 1.04168 1.04713 1.04958 1.05457 1.06143 1.06438 1.06604 1.07274 1.07399 1.07964 1.08126 1.08401 1.08948 1.08956 1.09588 1.09804 1.09972 1.10763 1.11201 1.11630 1.12043 1.12253 1.12968 1.13395 1.13671 1.14241 1.14876 1.15224 1.15421 1.16753 1.16919 1.17330 1.17561 1.17978 1.19276 1.19670 1.20069 1.21431 1.21825 1.23380 1.23861 1.24550 1.24917 1.26137 1.26727 1.27219 1.28111 1.28972 1.29041 1.29246 1.30187 1.30934 1.31451 1.31495 1.32615 1.32684 1.32929 1.33526 1.33925 1.34522 1.34860 1.35011 1.35754 1.36093 1.36689 1.36924 1.37442 1.37951 1.38084 1.38406 1.39107 1.39464 1.40118 1.40736 1.41001 1.41039 1.41155 1.41741 1.42533 1.42948 1.43288 1.43711 1.44056 1.45165 1.45807 1.45995 1.46929 1.47086 1.47509 1.47999 1.48781 1.49427 1.49673 1.50343 1.50829 1.51255 1.51670 1.51916 1.53264 1.53664 1.53820 1.54552 1.55269 1.55566 1.55937 1.56084 1.57285 1.58001 1.58327 1.58943 1.59629 1.60359 1.61030 1.61378 1.61474 1.61938 1.62325 1.63091 1.63291 1.63857 1.64420 1.65093 1.66062 1.66426 1.66916 1.67260 1.68194 1.68681 1.68952 1.69633 1.70343 1.71449 1.71711 1.72495 1.72681 1.73421 1.73987 1.74491 1.75462 1.75843 1.76211 1.76829 1.77714 1.78361 1.78888 1.79574 1.80770 1.80980 1.81643 1.81905 1.82804 1.83674 1.84120 1.85058 1.86090 1.88675 1.89949 1.90552 1.91698 1.94878 2.02357 2.02588 2.02961 2.04972 2.05347 2.05899 2.06356 2.09309 2.12020 2.14473 2.17483 2.19856 2.21244 2.22106 2.22627 2.23756 2.24045 2.25945 2.26246 2.28277 2.28904 2.29612 2.29964 2.31206 2.31949 2.32295 2.33873 2.34390 2.35860 2.36227 2.36990 2.37600 2.38424 2.39779 2.40147 2.40945 2.41670 2.42028 2.44262 2.45351 2.46322 2.47737 2.48344 2.48693 2.50337 2.51968 2.53506 2.54373 2.56679 2.56765 2.59140 2.59611 2.60506 2.61379 2.61918 2.67394 2.68375 2.70486 2.70903 2.71698 2.72359 2.72769 2.73298 2.73694 2.74100 2.75117 2.75642 2.75904 2.76209 2.76484 2.77762 2.78249 2.79325 2.79727 2.80210 2.81030 2.82261 2.82991 2.84922 2.85328 2.86502 2.87596 2.88877 2.90545 2.91776 2.91832 2.92563 2.94599 2.96373 2.97179 3.02390 3.07699 3.08146 3.08473 3.08808 3.08831 3.09090 3.09592 3.09774 3.10280 3.10548 3.11079 3.11364 3.11759 3.11965 3.12455 3.12716 3.13002 3.13478 3.13641 3.13792 3.14219 3.14240 3.15110 3.15331 3.15438 3.16067 3.16270 3.16413 3.16981 3.17114 3.17445 3.18110 3.18528 3.18798 3.19603 3.19909 3.20428 3.21476 3.22729 3.23119 3.26940 3.29176 3.29597 3.30235 3.30805 3.31427 3.31739 3.32619 3.32918 3.33044 3.33848 3.34308 3.35159 3.35343 3.35694 3.36057 3.36328 3.36999 3.37868 3.38667 3.40032 3.40324 3.54798 3.60497 3.67973 3.68615 3.69360 3.69792 3.70520 3.70799 3.72681 3.73087 3.73797 3.74120 3.74799 3.75181 3.76378 3.76953 3.79152 3.79765 3.80578 3.81021 3.81350 3.82452 3.83581 3.83788 3.85386 3.86129 3.87627 3.88873 3.89794 3.90969 3.91689 3.92237 3.92580 3.93264 3.93695 3.93811 3.94008 3.94543 3.95086 3.95243 3.95485 3.95766 3.96261 3.96555 3.97511 3.98511 3.98816 3.99629 4.00084 4.02179 4.03732 4.06959 4.10190 4.21464 4.23762 4.41218 4.65542 4.68919 4.98855 4.99806 5.01275 5.01359 5.02090 5.03326 5.04023 5.04321 5.05509 5.05892 5.06102 5.07113 5.08635 5.10880 5.14627 5.15788 5.18168 5.19789 5.22041 5.26222 5.28355 5.36435 5.38992 5.39723 5.40329 5.40555 5.41457 5.42153 5.42943 5.43626 5.44690 5.45726 5.46324 5.47236 5.47749 5.48533 5.49729 5.50787 5.52616 5.58673 5.61501 5.66431 5.66897 5.67335 5.67406 5.67517 5.68359 5.68567 5.69014 5.69626 5.70302 5.70802 5.71152 5.71573 5.73167 5.73827 5.74593 5.74993 5.78033 5.78744 5.79541 5.84858 5.88636 6.39868 6.42428 6.43891 6.45031 6.47725 6.56720 6.63813 6.68772 6.76572 14.61922 49.88394 49.89469 49.89704 49.90721 49.90929 49.91867 49.92140 49.92399 49.93116 49.93504 49.93673 49.94455 49.95144 49.95632 49.96397 49.97204 49.97534 49.98068 49.99268 50.00606 50.02071 66.85571 66.87322 66.89553</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="67">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="67">B F F F O H 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="67">1.121679 -0.473753 -0.450381 -0.435356 -1.108335 0.511662 0.461581 0.356844 0.335183 0.445285 -0.673913 0.502170 -0.750387 0.377868 0.499167 0.402610 -0.804772 0.450396 -0.713409 0.326792 -0.793447 0.343724 -0.805713 0.452498 0.334245 -0.740836 0.426814 0.309127 -0.888464 0.427991 0.439634 -0.758453 0.364134 0.380931 -0.727721 0.424591 0.312157 -0.729346 0.314894 0.400196 -0.602013 0.280047 0.326775 -0.701555 0.308874 0.369366 -0.642247 0.385854 0.295042 -0.683700 0.291081 0.399427 -0.904629 0.438580 0.447870 -0.828262 0.473760 0.411453 -0.826123 0.407053 0.390966 -0.814006 0.418492 0.415062 -0.777981 0.459883 0.393043</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.3028 -7.8145 0.5893</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.0567</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-194.3615 -152.2663 -207.3577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.0485 -9.0408 -2.2389</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.6997 32.3956 -22.6959 -21.0485 -9.0408 -2.2389</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-102.0421 -44.9659 -20.8652 -72.8391 -92.8591 -88.9984 -26.9070 -19.2324 4.1158 -68.7415</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6746.9618 -5144.5890 -4307.9740 126.9902 -110.3427 -603.7562 -287.4790 -71.9183 -67.6632 -1850.8427 -1820.7774 -1490.7466 387.8321 10.5052 -76.4239</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                  </atom>
                  <atom elementType="H" id="a55" x3="3.799506" y3="0.564241" z3="-0.185624">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a56" x3="-0.159015" y3="1.473129" z3="1.82073">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a57" x3="-0.740306" y3="2.259907" z3="1.722344">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a58" x3="-0.25551" y3="0.984977" z3="0.980879">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a59" x3="2.496203" y3="2.261641" z3="1.946755">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a60" x3="3.027194" y3="1.513947" z3="1.612165">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a61" x3="1.573028" y3="1.927063" z3="1.970668">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a62" x3="-0.993655" y3="-0.277482" z3="3.729778">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a63" x3="-0.178488" y3="-0.827341" z3="3.796027">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a64" x3="-0.753594" y3="0.407594" z3="3.059625">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a65" x3="1.486585" y3="-1.352938" z3="0.849402">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a66" x3="1.706834" y3="-2.164702" z3="0.341808">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a67" x3="0.805474" y3="-0.880655" z3="0.336708">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="H42BF3O21"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">403.79360959999985</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/B.3F.21O.42H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64;66;67/rA:67nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0506,.6208,-1.8646;1.2404,.0702,-2.2053;.0994,2.026,-1.7382;-.8999,.3524,-2.9779;-.5593,.0811,-.638;-.93,-.8276,-.7608;-1.9739,-2.5681,2.1692;3.2468,2.3635,-1.3339;2.4707,-4.385,-.1732;-2.6798,2.2792,.4364;-2.592,-1.9172,2.6503;-1.9755,-1.204,3.0884;-4.1342,-.8129,.9464;-4.1527,-1.3066,.099;-3.2001,-1.4686,1.9486;-3.7617,.0646,.7028;2.4598,-3.5053,-.5697;3.3887,-3.1726,-.5415;3.6082,1.5378,-1.7019;2.8204,1.0626,-2.0148;-2.9418,1.4648,-.0366;-2.0953,1.0141,-.2381;-1.8358,3.6272,1.379;-1.2303,4.3159,1.0118;-2.2418,4.0143,2.1642;1.9701,3.6169,-.4043;2.1908,3.1805,.4521;1.31,3.0319,-.8138;-1.3861,-2.4657,-1.0371;-.7424,-2.6706,-1.7506;-2.2893,-2.4125,-1.4142;-3.9966,-1.9086,-1.6294;-4.6897,-2.4214,-2.0626;-3.9747,-1.0291,-2.0772;4.9249,-2.3252,-.3835;4.645,-1.4558,-.0206;5.2908,-2.1283,-1.2549;-.0239,5.4057,.3766;-.3407,5.8416,-.4243;.7238,4.8387,.0824;-3.6878,.6347,-2.6121;-2.7622,.5598,-2.8979;-3.612,1.0865,-1.7487;1.3181,-1.7696,3.56;1.1337,-2.7112,3.6672;1.3802,-1.6356,2.5875;-.969,-3.5078,1.4073;-1.0981,-3.2042,.4748;-.0859,-3.191,1.6435;.816,-2.7484,-2.6849;.9979,-1.7959,-2.7037;1.4174,-3.0862,-1.9892;3.8432,.052,.6518;2.9795,-.4172,.7092;3.7995,.5642,-.1856;-.159,1.4731,1.8207;-.7403,2.2599,1.7223;-.2555,.985,.9809;2.4962,2.2616,1.9468;3.0272,1.5139,1.6122;1.573,1.9271,1.9707;-.9937,-.2775,3.7298;-.1785,-.8273,3.796;-.7536,.4076,3.0596;1.4866,-1.3529,.8494;1.7068,-2.1647,.3418;.8055,-.8807,.3367;</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/water</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,163=2,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=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=6,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Wavefunction 21-agua-BF3/ CONF57 water</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="67">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="67">11 19 19 19 16 1 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="67">11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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="67">3 1 1 1 0 1 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="67">2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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">827</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">802</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">802</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1236</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">827</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">3435.4749056123</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">67</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">-0.0868470765</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">BF3H42O21</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">0.1292017 0.1209670 0.1025263</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=   802 RedAO= T EigKep=  4.70D-05  NBF=   802</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   802 1.00D-06 EigRej= -1.00D+00 NBFU=   802</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=   795   791   794   795   795 MxSgAt=    67 MxSgA2=    67.</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">-1930.84930072693</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1930.84930073</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">1.924430367305e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.143533673741e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.144649952623e+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=  1414193260 LenY=  1413508504</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">PT33254.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb 15 02:58:47 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-24.65046 -24.64967 -24.64659 -19.16736 -19.13199 -19.13186 -19.13159 -19.13002 -19.12724 -19.12677 -19.12605 -19.12586 -19.12528 -19.12448 -19.12401 -19.12399 -19.12264 -19.12234 -19.12218 -19.12159 -19.11964 -19.11659 -19.11585 -19.11412 -6.85828 -1.20283 -1.16078 -1.15746 -1.07203 -1.03231 -1.02898 -1.02807 -1.02418 -1.02211 -1.02045 -1.01690 -1.01629 -1.01455 -1.01163 -1.01104 -1.01099 -1.00994 -1.00551 -1.00321 -0.99997 -0.99843 -0.99832 -0.99293 -0.99011 -0.58152 -0.57138 -0.56441 -0.54981 -0.54901 -0.54579 -0.54369 -0.54050 -0.53945 -0.53745 -0.53692 -0.53571 -0.53449 -0.53282 -0.53218 -0.53095 -0.53014 -0.52867 -0.52724 -0.52466 -0.52385 -0.52203 -0.51522 -0.50177 -0.49552 -0.45739 -0.44392 -0.43640 -0.43375 -0.43229 -0.43089 -0.42856 -0.42309 -0.41607 -0.41454 -0.41285 -0.40930 -0.40723 -0.40622 -0.40252 -0.40131 -0.39776 -0.39606 -0.39169 -0.38905 -0.38719 -0.38256 -0.37701 -0.37633 -0.37317 -0.37185 -0.36006 -0.33672 -0.33375 -0.33283 -0.33175 -0.33053 -0.32786 -0.32720 -0.32685 -0.32614 -0.32558 -0.32507 -0.32386 -0.32282 -0.32237 -0.32071 -0.32056 -0.31973 -0.31952 -0.31708 -0.31325</array>
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                     <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="67">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="67">B F F F O H 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="67">1.121679 -0.473753 -0.450381 -0.435356 -1.108335 0.511662 0.461581 0.356844 0.335183 0.445285 -0.673913 0.502170 -0.750387 0.377868 0.499167 0.402610 -0.804772 0.450396 -0.713409 0.326792 -0.793447 0.343724 -0.805713 0.452498 0.334245 -0.740836 0.426814 0.309127 -0.888464 0.427991 0.439634 -0.758453 0.364134 0.380931 -0.727721 0.424591 0.312157 -0.729346 0.314894 0.400196 -0.602013 0.280047 0.326775 -0.701555 0.308874 0.369366 -0.642247 0.385854 0.295042 -0.683700 0.291081 0.399427 -0.904629 0.438580 0.447870 -0.828262 0.473760 0.411453 -0.826123 0.407053 0.390966 -0.814006 0.418492 0.415062 -0.777981 0.459883 0.393043</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.3028 -7.8145 0.5893</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.0567</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-194.3615 -152.2663 -207.3577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.0485 -9.0408 -2.2389</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.6997 32.3956 -22.6959 -21.0485 -9.0408 -2.2389</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-102.0421 -44.9659 -20.8652 -72.8391 -92.8591 -88.9984 -26.9070 -19.2324 4.1158 -68.7415</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6746.9618 -5144.5890 -4307.9740 126.9902 -110.3427 -603.7562 -287.4790 -71.9183 -67.6632 -1850.8427 -1820.7774 -1490.7466 387.8321 10.5052 -76.4239</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-DEPAZ11</scalar>
                           <formula concise="H 42.0 B 1.0 F 3.0 O 21.0" formalCharge="0">
                              <atomArray count="42.0 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">15-Feb-2024</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction 21-agua-BF3/CONF57 water</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1930.8493007</scalar>
                           <scalar dataType="xsd:string">RMSD=1.268e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=3.5775818,-0.9977112,-1.3639571</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-15.4249215,23.8149561,-8.3900346,-2.5098097,-8.5778478,15.2855158</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(B1F3H42O21)]</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">0.0506701249</scalar>
                           <scalar dataType="xsd:string">-0.212155127</scalar>
                           <scalar dataType="xsd:string">1.9583261078</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.7281246515</scalar>
                           <scalar dataType="xsd:string">-1.4284382589</scalar>
                           <scalar dataType="xsd:string">1.9692016945</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.7827977338</scalar>
                           <scalar dataType="xsd:string">0.8379477776</scalar>
                           <scalar dataType="xsd:string">2.4228545574</scalar>
                        </list>
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                     <array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="67">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="67">11 19 19 19 16 1 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="67">11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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="67">3 1 1 1 0 1 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="67">2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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">1503</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">1353</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1353</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1912</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1503</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">3435.4749056123</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">67</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">-0.0868470765</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">BF3H42O21</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">0.1292017 0.1209670 0.1025263</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=  1353 RedAO= T EigKep=  1.10D-05  NBF=  1353</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=  1353 1.00D-06 EigRej= -1.00D+00 NBFU=  1353</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=  1401  1390  1394  1395  1401 MxSgAt=    67 MxSgA2=    67.</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">-1930.86519829777</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.92692359545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061725297679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.92717209619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000248500738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.92733560698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163510787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.92735140108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015794098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.92735260334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001202266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.92735264561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.92735266158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.92735266169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</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">-1930.92735266</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.924215172334e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.143630460032e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.145754958562e+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=  1411032968 LenY=  1408772456</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">PT27784.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb 15 03:56:56 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-24.64845 -24.64769 -24.64466 -19.16682 -19.13179 -19.13150 -19.13129 -19.12973 -19.12673 -19.12651 -19.12579 -19.12574 -19.12481 -19.12438 -19.12365 -19.12365 -19.12247 -19.12208 -19.12198 -19.12104 -19.11953 -19.11547 -19.11441 -19.11385 -6.84851 -1.19913 -1.15787 -1.15456 -1.07100 -1.03119 -1.02799 -1.02710 -1.02314 -1.02090 -1.01929 -1.01585 -1.01512 -1.01331 -1.01049 -1.00990 -1.00981 -1.00865 -1.00418 -1.00200 -0.99881 -0.99728 -0.99712 -0.99104 -0.98873 -0.57822 -0.57028 -0.56336 -0.54865 -0.54779 -0.54418 -0.54206 -0.53941 -0.53835 -0.53621 -0.53569 -0.53440 -0.53308 -0.53157 -0.53095 -0.52959 -0.52909 -0.52758 -0.52588 -0.52331 -0.52258 -0.52077 -0.51337 -0.49912 -0.49286 -0.45676 -0.44351 -0.43577 -0.43344 -0.43201 -0.43032 -0.42843 -0.42212 -0.41586 -0.41430 -0.41271 -0.40931 -0.40710 -0.40632 -0.40251 -0.40118 -0.39761 -0.39575 -0.39124 -0.38893 -0.38669 -0.38240 -0.37672 -0.37596 -0.37301 -0.37116 -0.35913 -0.33687 -0.33397 -0.33290 -0.33190 -0.33074 -0.32794 -0.32736 -0.32696 -0.32615 -0.32553 -0.32497 -0.32383 -0.32288 -0.32196 -0.32082 -0.32052 -0.31985 -0.31965 -0.31703 -0.31324</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1232">-0.00928 0.01113 0.01523 0.01953 0.03859 0.04418 0.04996 0.05061 0.05658 0.06790 0.07591 0.08022 0.08207 0.08597 0.09051 0.09694 0.09779 0.10336 0.10776 0.11528 0.12000 0.12219 0.12337 0.12777 0.12871 0.13041 0.13246 0.13729 0.13879 0.13970 0.14625 0.14921 0.15644 0.15756 0.15943 0.16091 0.16600 0.16869 0.17011 0.17124 0.17480 0.18008 0.18162 0.18268 0.18310 0.18631 0.18928 0.19308 0.19478 0.19809 0.19984 0.20426 0.20846 0.20976 0.21068 0.21363 0.21748 0.21827 0.21959 0.22187 0.22651 0.22899 0.23082 0.23246 0.23421 0.23832 0.24074 0.24287 0.24532 0.24755 0.25033 0.25192 0.25459 0.25577 0.25938 0.26104 0.26213 0.26548 0.26600 0.26934 0.26986 0.27161 0.27377 0.27537 0.27689 0.27794 0.28044 0.28314 0.28431 0.28588 0.28829 0.29039 0.29222 0.29589 0.29692 0.29983 0.30077 0.30605 0.31001 0.31236 0.31620 0.31743 0.32086 0.32189 0.32781 0.32827 0.33202 0.33557 0.34751 0.34988 0.35134 0.35539 0.36401 0.36806 0.37827 0.38354 0.38719 0.39984 0.40198 0.40465 0.40687 0.41687 0.42595 0.42826 0.43066 0.43790 0.44298 0.44590 0.45202 0.45577 0.46112 0.46463 0.47160 0.47765 0.48075 0.48309 0.48686 0.48895 0.49568 0.49573 0.49731 0.49831 0.50385 0.50678 0.50982 0.51694 0.51997 0.52169 0.52358 0.53260 0.53422 0.53521 0.53995 0.54167 0.54696 0.55074 0.55346 0.55793 0.56114 0.56406 0.56751 0.57167 0.57347 0.57740 0.57824 0.58125 0.58772 0.59198 0.59389 0.59838 0.60272 0.60520 0.60992 0.61160 0.61697 0.62126 0.62456 0.62824 0.63302 0.63476 0.64038 0.64458 0.64682 0.65310 0.66258 0.66369 0.66940 0.67160 0.67532 0.67880 0.68507 0.68760 0.68982 0.69128 0.69661 0.70430 0.70584 0.71272 0.71467 0.71837 0.72206 0.72382 0.72910 0.73314 0.73475 0.74060 0.74169 0.74993 0.75359 0.75612 0.76310 0.76731 0.77086 0.77707 0.78131 0.78435 0.78767 0.79456 0.79895 0.80140 0.80438 0.80892 0.81485 0.81636 0.81991 0.82223 0.82695 0.83234 0.83726 0.84130 0.84671 0.84731 0.85127 0.85484 0.86112 0.86537 0.86823 0.87072 0.87264 0.87583 0.88062 0.88307 0.88526 0.88755 0.89079 0.89591 0.90063 0.90323 0.90552 0.91274 0.91405 0.91695 0.92087 0.92192 0.92407 0.92670 0.93182 0.93294 0.93847 0.93976 0.94373 0.94520 0.94704 0.95524 0.95880 0.96283 0.96630 0.97143 0.97243 0.97779 0.98219 0.98449 0.98564 0.99200 0.99377 0.99484 0.99895 1.00422 1.00702 1.00808 1.01280 1.01753 1.02003 1.02083 1.02615 1.02858 1.03206 1.03533 1.03797 1.03994 1.04242 1.04513 1.04758 1.05266 1.05469 1.05857 1.05921 1.06406 1.06663 1.07102 1.07283 1.07713 1.08033 1.08558 1.09034 1.09228 1.09678 1.09867 1.10081 1.10582 1.10691 1.10770 1.11262 1.11575 1.11698 1.12031 1.12268 1.12831 1.13278 1.13946 1.14043 1.14171 1.14295 1.14861 1.15092 1.15436 1.15818 1.16233 1.16962 1.17069 1.17355 1.17584 1.17905 1.18070 1.18429 1.19023 1.19082 1.19527 1.20008 1.20464 1.20873 1.20995 1.21554 1.22061 1.22364 1.22814 1.23349 1.23485 1.23984 1.24141 1.24781 1.25288 1.25338 1.25831 1.26117 1.26572 1.26951 1.27201 1.27677 1.28314 1.28828 1.29091 1.29323 1.29989 1.30162 1.30386 1.30998 1.31420 1.31766 1.32092 1.32262 1.32989 1.33937 1.34169 1.34545 1.34906 1.35301 1.35681 1.36405 1.36733 1.37247 1.37778 1.38173 1.38442 1.38682 1.39517 1.39715 1.40489 1.40581 1.40872 1.40992 1.41444 1.41941 1.42127 1.42717 1.43075 1.43327 1.43741 1.44368 1.44838 1.45083 1.45556 1.45611 1.46673 1.47142 1.47216 1.48234 1.48614 1.48821 1.50078 1.50281 1.50493 1.50851 1.51286 1.51657 1.52011 1.52300 1.52909 1.53505 1.53790 1.54666 1.54862 1.55315 1.55723 1.56344 1.56632 1.56781 1.57020 1.57684 1.58119 1.58725 1.58946 1.59448 1.59842 1.60098 1.61178 1.61664 1.61794 1.62335 1.62633 1.63394 1.64177 1.64726 1.65530 1.65764 1.66454 1.67460 1.67975 1.68416 1.68640 1.69772 1.69947 1.70547 1.71019 1.72336 1.72813 1.73283 1.73882 1.74344 1.75109 1.75540 1.76460 1.77003 1.77407 1.78583 1.78756 1.79872 1.80171 1.81178 1.81611 1.82602 1.82932 1.83900 1.84615 1.85459 1.86889 1.87647 1.88878 1.89259 1.90499 1.91621 1.91985 1.93031 1.94875 1.95132 1.95570 1.96896 1.97406 1.98753 1.99840 2.01060 2.01332 2.02588 2.03999 2.04699 2.05344 2.06711 2.07445 2.08761 2.09338 2.10399 2.10892 2.12060 2.12862 2.12968 2.14184 2.16509 2.16950 2.18162 2.18770 2.20092 2.21414 2.21774 2.23391 2.23718 2.24267 2.24638 2.25551 2.26103 2.26697 2.27258 2.27871 2.28236 2.28703 2.29683 2.30408 2.30792 2.32340 2.33500 2.34153 2.34879 2.35860 2.37467 2.38003 2.38370 2.38804 2.39608 2.40695 2.40825 2.43600 2.44216 2.47710 2.49150 2.52043 2.58096 2.63882 2.67603 2.70842 2.72010 2.72638 2.73864 2.74041 2.74635 2.74877 2.76794 2.77143 2.77606 2.78198 2.78509 2.80295 2.80612 2.81833 2.82742 2.83588 2.83834 2.84164 2.84736 2.85041 2.85791 2.86363 2.87544 2.87677 2.88893 2.89149 2.90351 2.91060 2.92313 2.93134 2.94115 2.94899 2.95892 2.98444 3.00443 3.01109 3.02162 3.03431 3.05440 3.07005 3.08832 3.09118 3.11646 3.14219 3.14787 3.15103 3.15772 3.16709 3.18113 3.18292 3.19052 3.19240 3.19766 3.20514 3.20818 3.21567 3.23050 3.23774 3.24285 3.25204 3.25799 3.26282 3.27262 3.27563 3.28132 3.28222 3.29375 3.29635 3.30863 3.31070 3.31455 3.31828 3.32657 3.32884 3.33474 3.33714 3.34155 3.34910 3.35297 3.36320 3.36540 3.37266 3.37451 3.37893 3.38098 3.38891 3.39655 3.40167 3.40708 3.40857 3.41822 3.42430 3.42754 3.42978 3.43820 3.43966 3.44285 3.44672 3.45111 3.45164 3.46075 3.46654 3.46863 3.47364 3.47456 3.47701 3.48167 3.48640 3.48813 3.49654 3.49705 3.50042 3.50615 3.51117 3.51582 3.52188 3.52457 3.53512 3.54149 3.54496 3.54625 3.54842 3.55228 3.56143 3.56726 3.57402 3.57718 3.58334 3.59062 3.59662 3.59815 3.60409 3.60644 3.61784 3.62105 3.62899 3.63315 3.64119 3.64868 3.65445 3.67598 3.68961 3.70043 3.71273 3.71929 3.74163 3.76458 3.77010 3.81075 3.81808 3.82184 3.82837 3.84237 3.85103 3.85340 3.85681 3.87876 3.90657 3.91982 3.92624 3.94472 3.96226 3.96432 3.97661 3.98315 3.99230 3.99680 4.01207 4.01627 4.02038 4.02575 4.03035 4.03564 4.03761 4.04222 4.05026 4.07483 4.08203 4.09032 4.10506 4.11071 4.11543 4.11828 4.12084 4.12350 4.13564 4.14424 4.15251 4.15801 4.15821 4.15989 4.17327 4.17436 4.18726 4.19829 4.20279 4.20683 4.21155 4.21517 4.22267 4.23016 4.23587 4.24318 4.24571 4.25963 4.27285 4.27420 4.28261 4.29631 4.29854 4.30818 4.31379 4.31870 4.33198 4.33947 4.34217 4.35235 4.35575 4.35635 4.35974 4.36227 4.36972 4.37407 4.38162 4.39337 4.40102 4.41037 4.42043 4.42832 4.43515 4.45782 4.46779 4.47698 4.48977 4.50345 4.52482 4.57756 4.63972 4.64138 4.64799 4.65485 4.65844 4.67236 4.68273 4.70690 4.72016 4.72389 4.72860 4.73229 4.74518 4.74978 4.75631 4.76239 4.77135 4.77363 4.77541 4.78653 4.79020 4.80307 4.81524 4.81859 4.82622 4.83413 4.83499 4.84031 4.85550 4.85867 4.86166 4.86748 4.87588 4.88530 4.88587 4.88764 4.89771 4.89945 4.90452 4.90992 4.91494 4.92603 4.93347 4.93697 4.94027 4.94697 4.95832 4.96936 4.98108 4.99386 5.00542 5.02310 5.02883 5.03046 5.03518 5.03679 5.03845 5.04252 5.04556 5.06060 5.06190 5.06866 5.07515 5.08467 5.09578 5.10405 5.10653 5.11916 5.12241 5.13636 5.15946 5.16358 5.17054 5.17710 5.17781 5.18114 5.18850 5.19315 5.19644 5.20287 5.21009 5.21307 5.21575 5.22395 5.22820 5.23860 5.24171 5.24929 5.26010 5.26363 5.26702 5.27354 5.28213 5.28393 5.28842 5.29287 5.29491 5.29749 5.30137 5.30610 5.31019 5.31251 5.31407 5.32312 5.32533 5.32554 5.33053 5.33669 5.33911 5.34283 5.34636 5.35286 5.35691 5.35933 5.36741 5.37032 5.37505 5.37630 5.38273 5.38463 5.39611 5.39787 5.40284 5.40686 5.40907 5.41160 5.41413 5.41982 5.42133 5.42443 5.43024 5.43187 5.43804 5.44502 5.44739 5.45617 5.45847 5.46260 5.46745 5.46971 5.47378 5.47719 5.48224 5.48752 5.49160 5.49707 5.50200 5.50917 5.51142 5.52184 5.53263 5.53854 5.54561 5.55211 5.55860 5.56515 5.56759 5.57120 5.57589 5.57739 5.57814 5.58115 5.58409 5.58530 5.58800 5.59107 5.59745 5.59848 5.59922 5.60211 5.60861 5.61005 5.61318 5.62005 5.62246 5.62741 5.62864 5.63389 5.63790 5.64130 5.64670 5.65298 5.66069 5.66365 5.66910 5.67567 5.68261 5.68934 5.69702 5.69908 5.70527 5.71703 5.72269 5.73006 5.73207 5.74048 5.74407 5.74943 5.75529 5.76522 5.77167 5.77769 5.78622 5.80116 5.80480 5.81065 5.84288 5.84980 5.85849 5.86469 5.86839 5.87651 5.89321 5.89581 5.90586 5.91865 5.92837 5.93188 5.95195 5.95613 5.96369 5.97355 5.98381 5.98696 5.99797 6.01374 6.02079 6.03992 6.11489 6.21045 6.52226 6.54749 6.58030 6.60681 6.62195 6.64529 6.65017 6.65981 6.66428 6.69314 6.72638 6.73063 6.75459 6.78105 6.78383 6.80491 6.87292 6.88125 6.91939 6.93879 6.95186 6.95603 6.95792 6.96565 6.96898 6.97470 6.98129 6.98636 6.99612 6.99805 7.00207 7.00685 7.01032 7.01599 7.01779 7.02437 7.02799 7.03412 7.03545 7.03843 7.03993 7.04566 7.05175 7.05807 7.06536 7.07421 7.07826 7.08330 7.08505 7.09558 7.09819 7.10436 7.10868 7.11845 7.12737 7.13269 7.13475 7.16141 7.17954 7.18626 7.19114 7.21349 7.21992 7.29030 7.34423 7.38783 7.42789 7.48992 7.51186 7.69447 8.08395 8.09634 14.37158 14.37310 14.37781 14.37827 14.37953 14.38294 14.38539 14.38758 14.38868 14.38949 14.39149 14.39305 14.39366 14.39554 14.39962 14.40084 14.40147 14.40349 14.40667 14.40726 14.40962 14.41315 14.41911 14.42100 14.42315 14.42596 14.42844 14.43079 14.43175 14.43535 14.43595 14.44091 14.44673 14.44786 14.44967 14.45140 14.45641 14.45955 14.46242 14.46447 14.46558 14.46977 14.47108 14.47785 14.48018 14.48488 14.48777 14.49158 14.49894 14.50108 14.51023 14.51858 14.52311 14.52517 14.52818 14.54174 14.54824 14.56141 14.57609 14.57914 14.59512 14.63882 14.66651 14.66999 14.67133 14.67912 14.67971 14.68202 14.68328 14.69122 14.69419 14.69691 14.69843 14.70103 14.70563 14.72031 14.72334 14.75323 14.75666 14.76977 14.78911 14.81176 14.83297 14.83316 14.88548 15.01136 15.04898 15.05919 15.06031 15.06123 15.06457 15.06576 15.06592 15.06866 15.07013 15.07707 15.07901 15.08366 15.08417 15.08536 15.09646 15.09832 15.09881 15.09999 15.11023 16.13568 19.36170 19.38666 19.39396 19.40859 19.41853 19.42899 19.44197 19.46969 19.51026 19.52110 19.57024 19.58721 19.61676 19.67051 19.68752 50.02328 50.02560 50.03705 50.04101 50.04352 50.04550 50.04801 50.05928 50.06436 50.06477 50.07336 50.07791 50.08342 50.08566 50.09306 50.10158 50.11160 50.13042 50.14928 50.17528 50.28500 67.04004 67.08109 67.09246</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="67">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="67">B F F F O H 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="67">1.328259 -0.423452 -0.477183 -0.470678 -1.481284 0.644408 0.585723 0.354911 0.292960 0.426526 -0.900791 0.638871 -0.867100 0.406199 0.637760 0.438731 -0.810971 0.497380 -0.732811 0.340695 -0.903564 0.528082 -0.798313 0.500075 0.286772 -0.899194 0.468452 0.428193 -0.905513 0.425655 0.413838 -0.744146 0.322520 0.434736 -0.772965 0.488480 0.284701 -0.778535 0.291470 0.474451 -0.667304 0.309037 0.325378 -0.803710 0.286596 0.484190 -0.808486 0.479959 0.313511 -0.774296 0.311924 0.438898 -1.045111 0.571681 0.477970 -0.949478 0.510208 0.513952 -0.878244 0.400341 0.444190 -0.998449 0.465972 0.528164 -0.817218 0.472433 0.434543</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.3122 -7.7969 1.0259</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.0840</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-190.2721 -149.7296 -204.0178</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-20.0882 -8.8022 -1.8725</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.9323 31.6102 -22.6780 -20.0882 -8.8022 -1.8725</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-100.1424 -44.0031 -15.2963 -70.8152 -91.6367 -84.7221 -27.6732 -20.0337 7.2360 -66.5906</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6635.8437 -5074.4330 -4244.5848 128.1821 -104.7622 -584.5034 -272.8728 -70.6711 -65.6833 -1822.9136 -1791.3357 -1472.9893 375.6824 9.1693 -71.4330</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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