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<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-HAMILTON03</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">LAMSABHI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization 21-agua/ CONF28 gas</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">714</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">183</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">183</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(H42O21)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(H42O21)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=GD3BJ</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
            </parameterList>
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                  <atom elementType="H" id="a45" x3="3.41711" y3="-2.92767" z3="-2.74323"/>
                  <atom elementType="O" id="a46" x3="0.65487" y3="0.95439" z3="-3.62283"/>
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                  <atom elementType="H" id="a56" x3="-0.29459" y3="-2.07861" z3="-3.4775"/>
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                  <atom elementType="H" id="a63" x3="-0.68006" y3="1.55506" z3="-2.58922"/>
               </atomArray>
               <bondArray/>
               <formula concise="H42O21"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">335.9874</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/21O.42H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60;62;63/rA:63nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5387,-2.1324,.1954;-2.382,-1.7859,.5589;-1.6795,-2.4871,-.7041;1.4904,-4.178,-1.7563;-3.59,.8711,.1388;-.0465,-2.7685,.9845;2.6554,.9485,2.7731;1.9208,1.5438,2.5111;-3.4691,-.6891,1.3253;-4.3216,-.9752,1.6587;2.1917,.1421,3.0444;-2.9157,-.4515,2.1275;-3.6315,1.6742,-.4024;-2.9108,1.6068,-1.0501;.7488,-4.6408,-1.3242;.8434,-4.4454,-.3834;.8569,-2.9512,1.3095;1.4388,-2.4095,.741;-.06,.1096,-.0725;-.6597,-.6574,.0582;-.4913,.6871,-.7552;-1.9812,-.0759,3.3594;-1.0721,-.4182,3.337;-1.9195,.8956,3.3981;-2.854,3.75,1.0528;-2.1808,4.1637,.5043;-3.2307,3.0146,.5018;.4873,2.142,1.7072;.23,1.3445,1.1984;-.258,2.3502,2.3055;2.4644,2.4822,-1.7356;2.0251,1.8547,-2.3242;2.881,1.958,-1.0401;-1.7657,2.6823,3.1282;-2.244,3.1182,2.356;-1.7793,3.3052,3.8569;.2257,3.7067,-.5881;1.068,3.5105,-1.0432;.3577,3.3055,.2911;-1.3033,-3.2691,-2.2622;-.5692,-3.8556,-1.9328;-1.9397,-3.8461,-2.689;2.4983,-2.8277,-2.489;2.4617,-2.1612,-1.7492;3.4171,-2.9277,-2.7432;.6549,.9544,-3.6228;.7179,1.3128,-4.5098;.5687,-.0305,-3.7309;2.1919,-1.2249,-.4666;1.374,-.6647,-.4717;2.9018,-.6205,-.1464;3.7694,.701,.4386;3.4022,.8067,1.366;4.724,.7494,.5095;.4312,-1.6454,-3.9525;-.2946,-2.0786,-3.4775;1.2317,-2.0859,-3.6198;.7193,-1.2082,3.3779;.8151,-1.6736,4.2111;.7926,-1.8983,2.6763;-1.1824,1.7761,-1.7793;-.7434,2.5818,-1.4008;-.6801,1.5551,-2.5892;</scalar>
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</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6067435/Gau-2185738.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6067435/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua/gas/CONF28/o</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
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                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization 21-agua/ CONF28 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="63">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="63">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="63">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="63">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="63">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">735</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">714</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1092</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">735</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2608.2682471084</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">63</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=   714 RedAO= T EigKep=  6.64D-05  NBF=   714</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   714 1.00D-06 EigRej= -1.00D+00 NBFU=   714</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 35 out of a maximum of 368</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="183">0.00052 0.00133 0.00254 0.00273 0.00363 0.00390 0.00485 0.00497 0.00546 0.00591 0.00619 0.00625 0.00656 0.00691 0.00711 0.00721 0.00794 0.00833 0.00863 0.00968 0.01053 0.01118 0.01198 0.01364 0.01405 0.01591 0.01625 0.01673 0.01759 0.01898 0.02004 0.02090 0.02221 0.02418 0.02467 0.02497 0.02561 0.02753 0.02867 0.03031 0.03079 0.03170 0.03276 0.03325 0.03454 0.03503 0.03601 0.03709 0.03810 0.03891 0.03915 0.04018 0.04095 0.04248 0.04336 0.04443 0.04478 0.04553 0.04661 0.04742 0.04848 0.04908 0.04936 0.05069 0.05109 0.05190 0.05249 0.05388 0.05454 0.05476 0.05575 0.05663 0.05755 0.05785 0.05855 0.05892 0.06040 0.06102 0.06145 0.06241 0.06340 0.06445 0.06498 0.06639 0.06732 0.06778 0.06921 0.07026 0.07129 0.07299 0.07335 0.07444 0.07593 0.07635 0.07682 0.07872 0.07881 0.08055 0.08120 0.08241 0.08345 0.08593 0.08611 0.08753 0.08859 0.09061 0.09119 0.09369 0.09407 0.09820 0.09945 0.10117 0.10440 0.10565 0.10842 0.10959 0.11312 0.11373 0.11611 0.11807 0.11981 0.12430 0.12617 0.12791 0.13038 0.13443 0.13577 0.14114 0.14498 0.15124 0.15805 0.16562 0.16700 0.17146 0.19091 0.19577 0.19960 0.20239 0.21922 0.32230 0.41085 0.42072 0.43519 0.44257 0.44391 0.45086 0.45515 0.45917 0.46916 0.47060 0.47396 0.47828 0.48996 0.49325 0.49438 0.49711 0.50112 0.50184 0.50492 0.50841 0.50965 0.51722 0.51967 0.52160 0.52425 0.52584 0.52776 0.53114 0.53325 0.53774 0.54030 0.54295 0.55055 0.55090 0.55520 0.55676 0.55711 0.55735 0.55785 0.55800 0.55894 0.60235 0.77889</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.55957148e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="358">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 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 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="358">1.85301 1.84814 3.39085 3.30054 3.35021 3.42975 1.84386 3.53237 1.83809 1.85312 1.85644 1.83763 3.11049 3.31984 1.81831 1.88707 3.10741 1.83851 3.29520 3.58562 1.83723 3.17458 1.85243 3.29636 3.47779 1.85560 1.86991 3.42003 3.26322 3.21514 1.84215 1.84327 3.65173 3.47385 1.82819 1.86686 3.07763 1.85568 1.84661 3.43428 3.38289 1.83590 1.83528 3.58843 1.89532 1.81704 1.84902 1.85087 3.33442 1.88278 1.81820 1.87705 1.81724 3.52818 3.16072 1.81843 1.87566 3.49614 3.19122 1.86994 1.85575 3.31137 1.89068 1.81741 1.83910 1.84099 1.81958 1.86967 1.86570 1.84493 1.92406 2.27747 1.76634 1.97583 1.97308 1.44412 2.72257 2.72276 2.78462 1.79509 1.73817 2.08656 2.83155 2.16698 1.74061 1.85944 1.86643 1.99082 1.78936 2.69934 1.83234 1.83343 1.94831 1.83611 1.73482 1.73315 1.84518 2.12622 1.78788 1.75452 2.06667 1.90188 2.12963 1.91235 1.88565 1.84871 2.01706 1.88291 1.77557 1.99127 2.25363 1.87923 1.66268 1.83885 1.86879 1.92136 2.00177 1.39736 2.12981 2.15436 1.61774 2.19038 1.87560 1.78254 1.64397 1.85421 2.68348 2.90235 1.69476 2.16485 1.86719 1.75493 2.19722 1.69624 1.88071 1.66415 2.16505 1.84820 2.10231 1.85883 1.74613 1.58557 2.12938 2.08895 2.05229 1.82661 2.84992 2.84517 1.71309 2.25053 1.86873 2.17105 1.96148 1.82632 2.84038 1.92442 1.89702 1.85053 1.57184 1.87962 2.51222 1.66751 1.72065 1.85374 2.72294 3.06198 3.09861 2.94388 3.26200 3.12767 3.08804 2.95919 2.98585 3.20691 3.05566 3.01522 3.01501 2.92689 3.16647 2.99261 2.99347 2.88732 2.98694 3.09193 3.08768 3.12933 3.04558 3.22878 3.21615 3.13436 2.84013 3.31880 3.03087 2.98608 3.08846 3.15734 3.07134 3.26542 3.18809 -2.46153 1.20162 -0.36894 -3.13467 -0.41803 1.18581 -2.23677 -0.46715 1.37500 -3.13856 -0.56092 1.20871 -1.16188 0.88168 2.95856 0.91787 2.96143 -1.24487 2.86011 -1.37952 0.69737 -2.84716 -0.79231 0.61433 2.63999 -1.33797 0.71883 0.91864 3.03359 -0.77150 -1.04688 1.10818 -1.58642 2.32789 0.30975 -2.05912 0.15589 2.17394 -1.70884 0.06922 2.27566 2.34798 -1.72877 -1.75225 0.34713 2.13504 0.01342 0.15361 -1.96801 1.33871 -0.33395 -3.11577 -1.95535 2.06536 -0.01622 -2.27869 -1.61787 0.47097 2.32080 2.89966 -1.29468 0.55515 -0.02606 2.07272 1.82967 -2.35473 1.64293 -0.53980 -2.38303 -2.60336 1.49710 -0.34613 -0.46365 -2.64638 1.79358 0.73936 2.61952 -1.79320 -1.47274 0.40742 2.27789 2.77306 -1.62997 0.24050 -1.01391 -3.03449 1.26028 -1.74465 -0.23015 2.33792 0.54733 2.06183 -1.65328 -2.09978 -0.09806 1.90992 -2.37154 -1.84410 -0.50142 1.72277 0.18042 1.52310 -2.53589 -1.20637 2.93554 0.98486 0.76569 -1.37558 2.95693 2.47667 0.33540 -1.61528 1.95607 0.04031 -1.87895 -2.13726 1.01827 -1.09029 0.93910 -0.93906 -1.49756 0.21419 2.96699 1.41842 -0.28898 1.16985 -0.37871 -2.08611 0.16009 -1.48460 2.50778 -2.15847 2.48002 0.18921 1.85939 0.21470 -2.07611 1.21221 -0.55705 -2.57561 -2.29106 1.75767 -0.03012 -2.26458 -2.92143 1.26096 0.37605 2.15764 -1.77919 -1.61563 2.50402 0.13765 1.18323 -3.00893 1.29011 -1.11223 -2.04324 -0.26173 1.45518</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 0.000008 0.001602 0.000279</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.096609e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 12 13 13 14 15 15 17 17 18 19 19 19 19 21 22 22 23 24 25 25 25 28 28 28 30 31 31 31 34 34 37 37 37 40 40 43 43 43 44 46 46 46 48 49 49 51 52 52 55 55 58 58 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 6 20 9 40 15 43 13 17 8 11 53 28 10 12 22 14 27 61 16 41 18 60 49 20 21 29 50 61 23 24 58 34 26 27 35 29 30 39 34 32 33 38 35 36 38 39 62 41 42 44 45 57 49 47 48 63 55 50 51 52 53 54 56 57 59 60 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">0.9806 0.978 1.7944 1.7466 1.7731 1.815 0.9757 1.8695 0.9727 0.9806 0.9824 0.9724 1.6459 1.7568 0.9622 0.9986 1.6444 0.9729 1.7436 1.8974 0.9722 1.68 0.9803 1.7444 1.8403 0.9819 0.9895 1.8099 1.7268 1.7015 0.9748 0.9754 1.9326 1.8385 0.9674 0.9879 1.6286 0.982 0.9772 1.8175 1.7901 0.9715 0.9712 1.8986 1.003 0.9615 0.9785 0.9794 1.7647 0.9963 0.9622 0.9933 0.9616 1.8673 1.6727 0.9623 0.9926 1.8503 1.6887 0.9895 0.982 1.7524 1.0005 0.9617 0.9732 0.9742 0.9629 0.9894 0.9873 0.9763</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 2 3 3 6 1 1 15 8 8 11 7 2 2 10 5 5 14 13 4 4 16 6 6 18 20 20 20 21 21 29 12 12 23 26 26 27 8 8 8 29 29 30 32 32 33 24 24 24 30 30 35 38 38 39 31 28 3 3 41 4 4 4 44 44 45 47 47 48 18 18 18 44 44 50 19 49 51 51 53 48 48 56 43 23 23 59 14 14 14 21 21 62 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 2 3 4 7 7 7 8 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 28 28 28 28 28 28 31 31 31 34 34 34 34 34 34 37 37 37 38 39 40 40 40 43 43 43 43 43 43 46 46 46 49 49 49 49 49 49 50 51 52 52 52 55 55 55 57 58 58 58 61 61 61 61 61 61 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 6 20 6 20 20 9 40 43 11 53 53 28 10 12 12 14 27 27 61 16 41 41 18 60 60 21 29 50 29 50 50 23 24 24 27 35 35 29 30 39 30 39 39 33 38 38 30 35 36 35 36 36 39 62 62 37 37 41 42 42 44 45 57 45 57 57 48 63 63 44 50 51 50 51 51 49 52 53 54 54 56 57 57 55 59 60 60 21 62 63 62 63 63 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">110.2357 130.4788 101.2139 113.2039 113.0701 82.7492 155.9924 156.0058 159.5424 102.8559 99.5954 119.5513 162.2317 124.1703 99.7192 106.5416 106.9395 114.0641 102.5368 154.6529 104.987 105.0416 111.6267 105.2049 99.396 99.3006 105.7184 121.8228 102.4347 100.5374 118.4033 108.9727 122.0261 109.5678 108.0388 105.9234 115.561 107.882 101.7333 114.0982 129.1207 107.6787 95.2552 105.356 107.0744 110.0857 114.6932 80.0614 122.0231 123.4291 92.696 125.5185 107.4629 102.1332 94.1758 106.2478 153.7989 166.2899 97.1019 124.0456 106.9823 100.5482 125.8872 97.192 107.7579 95.3542 124.0452 105.8934 120.4741 106.5059 100.0382 90.8504 122.0002 119.6915 117.5877 104.6613 163.2946 163.0075 98.1507 128.9499 107.0665 124.4055 112.3812 104.6464 162.7278 110.2743 108.6785 106.0267 90.0567 107.694 143.9368 95.5393 98.5996 106.2113 155.988</array>
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                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 9 17 1 19 22 22 13 19 28 25 15 43 46 7 17 37 1 9 17 1 19 22 22 13 19 28 25 15 43 46 7 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">6 12 18 20 21 23 24 27 29 30 35 41 44 48 53 60 62 6 12 18 20 21 23 24 27 29 30 35 41 44 48 53 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">17 22 49 19 61 58 34 25 28 34 34 40 49 55 52 58 61 17 22 49 19 61 58 34 25 28 34 34 40 49 55 52 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">4 4 3 5 5 1 5 7 11 1 1 1 3 1 1 5 11 4 4 3 5 5 1 5 7 11 1 1 1 3 1 1 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="33">-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</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">175.4327</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.5478</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">168.6642</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">186.9048</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1862</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.9276</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">169.5447</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.0839</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.7409</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.065</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">172.7623</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">172.7367</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.7071</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.4266</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.4729</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.5247</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">165.4116</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.1331</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.1724</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.9116</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.2943</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.5019</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.9974</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.2748</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.569</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">162.7267</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">190.1629</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.6643</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.0957</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.9585</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9179</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.9795</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">187.0939</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="158">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">3 6 20 2 6 20 2 2 3 3 20 20 2 2 2 3 3 3 6 6 6 1 1 1 1 43 43 15 15 15 11 53 8 8 11 11 7 7 7 2 2 10 10 5 27 5 5 14 14 13 13 13 4 4 16 16 6 6 6 60 60 60 6 6 18 18 20 20 20 21 21 21 50 50 50 20 20 20 29 29 29 50 50 50 20 21 29 12 12 12 23 23 23 12 12 24 24 26 26 26 27 27 27 8 8 8 29 29 29 39 39 39 8 29 30 32 32 33 39 62 38 62 38 38 38 39 39 39 4 4 4 45 45 45 57 57 57 4 44 45 47 47 63 63 47 48 18 44 51 18 44 50 49 49 48 56 14 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="158">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 4 7 7 7 7 7 7 8 8 8 9 9 9 9 13 13 13 13 13 13 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 31 31 31 37 37 37 37 37 37 37 37 37 37 43 43 43 43 43 43 43 43 43 43 43 43 46 46 46 46 46 46 49 49 49 49 49 49 51 51 55 55 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">2 2 2 3 3 3 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 9 9 40 40 15 15 43 43 43 8 8 52 52 52 52 28 28 28 22 22 22 22 14 14 25 25 25 25 61 61 61 40 40 40 40 49 49 49 49 49 49 58 58 58 58 28 28 28 28 28 28 28 28 28 61 61 61 61 61 61 61 61 61 50 50 50 34 34 34 34 34 34 58 58 58 58 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 39 39 39 33 38 38 38 38 39 39 61 61 61 61 61 61 49 49 49 49 49 49 49 49 49 57 57 57 55 55 55 55 63 63 50 50 50 51 51 51 52 52 57 57 63 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">9 9 9 40 40 40 18 60 18 60 18 60 21 29 50 21 29 50 21 29 50 10 12 41 42 16 41 44 45 57 28 28 51 54 51 54 29 30 39 23 24 23 24 61 61 26 35 26 35 21 62 63 3 42 3 42 44 50 51 44 50 51 23 59 23 59 8 30 39 8 30 39 8 30 39 14 62 63 14 62 63 14 62 63 49 49 49 30 35 36 30 35 36 59 60 59 60 24 30 36 24 30 36 24 35 36 24 35 36 24 35 36 37 37 37 38 37 37 31 31 28 28 14 21 63 14 21 63 18 50 51 18 50 51 18 50 51 55 55 55 56 57 56 57 61 61 19 19 19 52 52 52 53 54 43 43 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">-141.0627 68.8635 -21.1389 -179.6129 -23.9983 67.9114 -128.178 -26.7878 78.8054 -179.8044 -32.1395 69.2507 -66.5896 50.5123 169.5063 52.5832 169.6852 -71.3208 163.8634 -79.0346 39.9594 -163.1111 -45.3752 35.2359 151.3018 -76.6535 41.1871 52.6368 173.8121 -44.2072 -59.9718 63.508 -90.8977 133.3754 17.7566 -117.9704 8.911 124.5483 -97.9165 3.9461 130.3764 134.5147 -99.0551 -100.4457 19.8452 122.3414 0.7896 8.8057 -112.7461 76.7351 -19.0984 -178.4696 -112.0314 118.3319 -0.9293 -130.5661 -92.697 26.9885 132.9826 166.1404 -74.1741 31.8199 -1.4953 118.7643 104.8339 -134.9064 94.1445 -30.9284 -136.5308 -149.144 85.7831 -19.8193 -26.5511 -151.624 102.7736 42.3559 150.0802 -102.7478 -84.3881 23.3362 130.5082 158.8661 -93.4096 13.7623 -58.0873 -173.8486 72.2125 -99.9752 -13.1921 133.9172 31.352 118.1351 -94.7557 -120.2991 -5.6106 109.4358 -135.8758 -105.6603 -28.7234 98.7397 10.3328 87.2697 -145.2672 -69.1167 168.2033 56.4299 43.8816 -78.7984 169.4281 141.9015 19.2215 -92.5519 111.9576 2.2008 -107.7681 -122.4557 58.3104 -62.5018 53.8195 -53.7969 -85.6592 12.4022 169.9519 81.235 -16.6015 66.988 -21.7289 -119.5654 9.1737 -85.0632 143.6732 -123.6656 142.0975 10.834 106.5419 12.3051 -118.9585 69.4543 -31.9161 -147.5756 -131.3003 100.6578 -1.7279 -129.7698 -167.4061 72.2116 21.5333 123.6051 -101.9505 -92.5674 143.4867 7.894 67.7751 -172.4233 73.9201 -63.745 -117.0173 -14.932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="158">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0749056324</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">H42O21</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="O" id="a1" x3="0.802664" y3="-2.320181" z3="-0.967894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="0.004353" y3="-2.684754" z3="-1.407311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a3" x3="1.501748" y3="-2.146858" z3="-1.628115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a4" x3="4.608685" y3="-1.214067" z3="0.240372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a5" x3="-2.177727" y3="-1.209242" z3="-2.732836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="1.435145" y3="-2.464633" z3="0.715282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-1.139238" y3="0.436089" z3="3.760657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3828 -2.6371 1.7299</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6250</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.6475 -140.8879 -137.9335</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.4168 -5.8126 5.8806</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1755 -2.0649 0.8894 16.4168 -5.8126 5.8806</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.5776 -62.6006 35.9579 20.3231 21.6640 74.2397 77.6536 -22.7786 -36.9655 30.7714</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5539.9597 -3580.4021 -3190.3451 307.1010 -171.1542 223.0571 -22.9377 -64.4449 71.4427 -1610.5643 -1524.9685 -763.2588 165.4347 -16.0273 68.9919</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">H42O21</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="O" id="a1" x3="0.929964" y3="-2.273938" z3="-1.046745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="0.155555" y3="-2.705696" z3="-1.465538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a3" x3="1.655181" y3="-2.177015" z3="-1.695677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a4" x3="4.638709" y3="-1.111833" z3="0.383074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a5" x3="-2.092542" y3="-1.351385" z3="-2.693824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="1.502181" y3="-2.304119" z3="0.653749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-1.076527" y3="0.407957" z3="3.709971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="-1.683391" y3="0.533018" z3="2.947648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="-1.565318" y3="-2.980811" z3="-1.792079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-1.91693" y3="-3.776649" z3="-2.202998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="-0.791308" y3="-0.516311" z3="3.610105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="-1.919046" y3="-2.96287" z3="-0.858409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a13" x3="-2.430318" y3="-0.535716" z3="-3.10207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="-1.724667" y3="0.130213" z3="-3.030751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a15" x3="4.40799" y3="-2.024244" z3="0.125568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="3.722089" y3="-2.298101" z3="0.75782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a17" x3="1.832067" y3="-2.156395" z3="1.565331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="1.932595" y3="-1.184791" z3="1.648077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a19" x3="-0.059097" y3="0.117495" z3="-0.19674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="0.242233" y3="-0.745422" z3="-0.555573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-0.300907" y3="0.665576" z3="-0.984282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a22" x3="-2.457348" y3="-2.83677" z3="0.690309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.860535" y3="-2.615489" z3="1.428638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-3.217655" y3="-2.226647" z3="0.723239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a25" x3="-4.390874" y3="0.623728" z3="-1.608243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-4.054047" y3="1.512778" z3="-1.429109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-3.741974" y3="0.207416" z3="-2.225987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a28" x3="-2.316611" y3="0.630799" z3="1.311868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-1.570947" y3="0.266436" z3="0.786972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-3.096848" y3="0.064744" z3="1.151565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a31" x3="-0.064799" y3="3.737666" z3="0.55456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="0.597391" y3="3.464412" z3="-0.101706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="0.160124" y3="3.293665" z3="1.38852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a34" x3="-4.471841" y3="-0.89669" z3="0.527456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-4.538013" y3="-0.347007" z3="-0.308853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-5.349705" y3="-0.934788" z3="0.917923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a37" x3="-2.518904" y3="2.786598" z3="-0.429643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-1.812382" y3="3.373223" z3="-0.09181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-2.559827" y3="2.094251" z3="0.261911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a40" x3="3.306003" y3="-1.697773" z3="-2.278134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="3.796756" y3="-1.895778" z3="-1.433978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="3.777189" y3="-2.144098" z3="-2.988426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a43" x3="4.503111" y3="0.743596" z3="0.567177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="3.596642" y3="0.821003" z3="0.965802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="5.096037" y3="1.304437" z3="1.07576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a46" x3="1.498424" y3="3.021456" z3="-1.816861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="1.840269" y3="3.789537" z3="-2.285003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="2.201297" y3="2.324331" z3="-1.888675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a49" x3="2.004409" y3="0.643035" z3="1.446421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a50" x3="1.287466" y3="0.610831" z3="0.765167">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H" id="a51" x3="1.665879" y3="1.256226" z3="2.134724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a52" x3="0.632875" y3="2.314327" z3="3.075108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a53" x3="-0.007941" y3="1.623931" z3="3.412337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a54" x3="0.861834" y3="2.875564" z3="3.821785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a55" x3="3.430097" y3="1.171039" z3="-1.997201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a56" x3="3.294095" y3="0.246498" z3="-2.268936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a57" x3="3.957212" y3="1.11261" z3="-1.180014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a58" x3="-0.568106" y3="-2.332179" z3="2.83729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a59" x3="-0.605624" y3="-3.053111" z3="3.474459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a60" x3="0.339685" y3="-2.361339" z3="2.444968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a61" x3="-0.858146" y3="1.635327" z3="-2.266525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a62" x3="-1.526512" y3="2.126508" z3="-1.731049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a63" x3="-0.086021" y3="2.227167" z3="-2.348183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H42O21"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">335.9874</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21O.42H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60;62;63/rA:63nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.93,-2.2739,-1.0467;.1556,-2.7057,-1.4655;1.6552,-2.177,-1.6957;4.6387,-1.1118,.3831;-2.0925,-1.3514,-2.6938;1.5022,-2.3041,.6537;-1.0765,.408,3.71;-1.6834,.533,2.9476;-1.5653,-2.9808,-1.7921;-1.9169,-3.7766,-2.203;-.7913,-.5163,3.6101;-1.919,-2.9629,-.8584;-2.4303,-.5357,-3.1021;-1.7247,.1302,-3.0308;4.408,-2.0242,.1256;3.7221,-2.2981,.7578;1.8321,-2.1564,1.5653;1.9326,-1.1848,1.6481;-.0591,.1175,-.1967;.2422,-.7454,-.5556;-.3009,.6656,-.9843;-2.4573,-2.8368,.6903;-1.8605,-2.6155,1.4286;-3.2177,-2.2266,.7232;-4.3909,.6237,-1.6082;-4.054,1.5128,-1.4291;-3.742,.2074,-2.226;-2.3166,.6308,1.3119;-1.5709,.2664,.787;-3.0968,.0647,1.1516;-.0648,3.7377,.5546;.5974,3.4644,-.1017;.1601,3.2937,1.3885;-4.4718,-.8967,.5275;-4.538,-.347,-.3089;-5.3497,-.9348,.9179;-2.5189,2.7866,-.4296;-1.8124,3.3732,-.0918;-2.5598,2.0943,.2619;3.306,-1.6978,-2.2781;3.7968,-1.8958,-1.434;3.7772,-2.1441,-2.9884;4.5031,.7436,.5672;3.5966,.821,.9658;5.096,1.3044,1.0758;1.4984,3.0215,-1.8169;1.8403,3.7895,-2.285;2.2013,2.3243,-1.8887;2.0044,.643,1.4464;1.2875,.6108,.7652;1.6659,1.2562,2.1347;.6329,2.3143,3.0751;-.0079,1.6239,3.4123;.8618,2.8756,3.8218;3.4301,1.171,-1.9972;3.2941,.2465,-2.2689;3.9572,1.1126,-1.18;-.5681,-2.3322,2.8373;-.6056,-3.0531,3.4745;.3397,-2.3613,2.445;-.8581,1.6353,-2.2665;-1.5265,2.1265,-1.731;-.086,2.2272,-2.3482;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1790279 0.1304992 0.1251179</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=   732   730   731   732   732 MxSgAt=    63 MxSgA2=    63.</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=   714 RedAO= T EigKep=  6.79D-05  NBF=   714</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   714 1.00D-06 EigRej= -1.00D+00 NBFU=   714</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=   728   728   728   728   728 MxSgAt=    63 MxSgA2=    63.</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">1.33088845e+00 -1.03752819e+00 6.80593344e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="63">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">0.002175183 -0.000191808 0.001494833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001259142 -0.000155588 -0.000521446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001281155 -0.001167453 -0.001294238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002583137 0.000877742 -0.000920752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000221364 -0.003909604 0.001479548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002092086 0.000139430 -0.000914330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001737941 0.000443131 0.000289877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001710705 0.001291366 0.000190761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000558048 0.002040990 -0.002594336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003127960 -0.000925006 0.001054951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201336 -0.002806658 0.001879348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000759603 -0.000428050 0.000626400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002398928 0.001321752 0.000294466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002887705 -0.000732403 -0.002693205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001770810 -0.000609938 -0.001260694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001002631 0.000218749 0.004352783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095735 -0.001298605 0.000101894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001675153 0.000793164 -0.001715033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001314868 0.000925127 0.001519614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000538555 -0.000705415 -0.000146848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001084147 -0.000137619 -0.000054660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000839664 -0.001063188 0.000258339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003624546 -0.001195942 0.000795559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000654451 0.003066282 0.000406034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001202974 0.000368352 0.001025711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002166897 0.002171630 -0.002416205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532861 0.000079531 -0.000845370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001670664 0.001507635 -0.000739688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000938897 -0.001527706 -0.000927210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000974411 -0.000126173 0.000867714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001092168 0.003828610 0.000056743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002045758 -0.003619118 -0.003512178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003028669 -0.003035487 0.003229121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000567328 -0.002410113 0.000412876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270709 0.000796899 0.000793316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000638014 0.001847723 0.002807065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002137913 0.001822190 -0.000465763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001820683 0.000514924 -0.000475680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000856984 -0.000459106 0.002755667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001083748 0.003288988 -0.000639392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000077158 -0.001719613 -0.000066071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002421509 -0.001732856 -0.001686953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002939187 -0.002104250 -0.002051332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001338077 0.001175320 0.001315338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003106399 -0.000440864 -0.001023947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001259457 0.002769311 0.004109058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000534520 0.001112768 -0.003525146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000091872 -0.000660845 -0.001248802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000916859 -0.001307639 0.001012669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000121350 0.000576653 0.000404319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000323953 -0.000061852 -0.000710487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001775001 0.001872255 -0.003219457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001165558 0.000009094 0.001152809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003361401 0.000668679 0.000118271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000401794 0.001639455 -0.001170191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002883455 -0.002441536 0.001518090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002410237 -0.002112642 0.000975942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000933070 0.005151821 -0.001078831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000528983 -0.001848739 0.003353508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000560588 -0.002647897 -0.000961733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002479774 0.000146388 -0.000202221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000341208 0.000782849 -0.000833166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010837 0.000334907 -0.000737258</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.005151821</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001719290</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">-1606.05538595109</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.05538688136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000930268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.05538686389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.05538690246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.05538690277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.05538690291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</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">-1606.05538690</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">1.600882846296e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.013826079234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.199310987444e+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=  1414482284 LenY=  1413941324</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">PT175536.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Feb 13 18:31:46 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="63">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="63">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="63">-0.856834 0.425524 0.405774 0.356403 0.363591 0.354557 -0.619659 0.345152 -0.757554 0.293657 0.320128 0.423411 -0.666506 0.346898 -0.639228 0.304825 -0.677335 0.353857 -0.768175 0.386553 0.442055 -0.691871 0.358756 0.384313 -0.652997 0.272882 0.403206 -0.878144 0.410601 0.485680 -0.638433 0.329696 0.350287 -0.831555 0.459825 0.303843 -0.705007 0.371404 0.335100 -0.741428 0.419843 0.297674 -0.772542 0.436019 0.302027 -0.789459 0.288174 0.459245 -0.841910 0.364552 0.467979 -0.787870 0.419979 0.302375 -0.664879 0.339451 0.358293 -0.728086 0.286759 0.398203 -0.841313 0.411420 0.410815</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="105">-19.15211 -19.15037 -19.14774 -19.14401 -19.14084 -19.13977 -19.13948 -19.13866 -19.13600 -19.13508 -19.13281 -19.12758 -19.12596 -19.12484 -19.12448 -19.12124 -19.11540 -19.11448 -19.10930 -19.10833 -19.10781 -1.04954 -1.04309 -1.04112 -1.03703 -1.03484 -1.03375 -1.03138 -1.02964 -1.02335 -1.02116 -1.01989 -1.01550 -1.01253 -1.00918 -1.00907 -1.00434 -1.00296 -1.00032 -0.99656 -0.99245 -0.98673 -0.57543 -0.57299 -0.56236 -0.56131 -0.56001 -0.55779 -0.55268 -0.55174 -0.55153 -0.54962 -0.54512 -0.54183 -0.54069 -0.53973 -0.53480 -0.53361 -0.53009 -0.52570 -0.52335 -0.52219 -0.51108 -0.46413 -0.45228 -0.44867 -0.44638 -0.44337 -0.43510 -0.43092 -0.42420 -0.41805 -0.41225 -0.40951 -0.40411 -0.40186 -0.39464 -0.39388 -0.38816 -0.38612 -0.37818 -0.37711 -0.37094 -0.35963 -0.35084 -0.34759 -0.34459 -0.34222 -0.34130 -0.34016 -0.33927 -0.33841 -0.33698 -0.33520 -0.33309 -0.32814 -0.32681 -0.32524 -0.32353 -0.32296 -0.31740 -0.31445 -0.31019 -0.30280 -0.29966</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="609">-0.02013 0.00216 0.00897 0.01457 0.02383 0.02778 0.02915 0.05135 0.05759 0.06573 0.07228 0.07524 0.07768 0.08402 0.08851 0.09148 0.09815 0.10103 0.10559 0.10926 0.11269 0.11564 0.12338 0.12699 0.13060 0.13484 0.13636 0.14020 0.14076 0.14599 0.14712 0.15655 0.15966 0.16039 0.16485 0.16579 0.16824 0.17393 0.17626 0.17929 0.18250 0.18268 0.18787 0.18854 0.19392 0.19727 0.20139 0.20338 0.20689 0.20796 0.20990 0.21230 0.21438 0.21674 0.21998 0.22361 0.22576 0.22822 0.23084 0.23240 0.23550 0.24099 0.24418 0.24657 0.24903 0.25023 0.25298 0.25345 0.25517 0.25881 0.26112 0.26370 0.26598 0.26701 0.26840 0.27067 0.27397 0.27439 0.27686 0.27889 0.28338 0.28379 0.28722 0.28910 0.29140 0.29179 0.29313 0.29917 0.30162 0.30708 0.30887 0.31170 0.31395 0.31832 0.32486 0.32536 0.33201 0.34186 0.34824 0.35296 0.36357 0.37386 0.38211 0.38755 0.39048 0.39547 0.40844 0.41969 0.42630 0.43153 0.43474 0.43920 0.44346 0.44591 0.44870 0.45556 0.47010 0.48633 0.48837 0.49214 0.50401 0.50796 0.50896 0.51724 0.52226 0.52962 0.53164 0.53452 0.53717 0.54439 0.54833 0.55381 0.55447 0.55740 0.56359 0.57077 0.57500 0.58468 0.59448 0.59892 0.60116 0.60554 0.61058 0.61250 0.62001 0.62855 0.63227 0.63780 0.64173 0.64608 0.64773 0.65165 0.65779 0.66648 0.67081 0.67155 0.67487 0.67818 0.68260 0.69123 0.70089 0.70367 0.71787 0.72488 0.73983 0.74771 0.77870 0.78537 0.92473 0.93420 0.93885 0.94508 0.95484 0.95740 0.96594 0.96957 0.97566 0.98690 0.98960 0.99061 0.99824 1.00003 1.00303 1.00441 1.01684 1.01863 1.02455 1.03091 1.03492 1.03689 1.03912 1.04313 1.04649 1.04726 1.05497 1.05868 1.05950 1.06117 1.06558 1.06786 1.06944 1.07435 1.08422 1.08566 1.08668 1.09162 1.09285 1.09616 1.10018 1.10901 1.11046 1.11288 1.12109 1.12706 1.12806 1.13479 1.14239 1.14300 1.14977 1.15111 1.16065 1.16343 1.17162 1.17904 1.18503 1.19387 1.20278 1.21171 1.23123 1.23984 1.24583 1.25203 1.26202 1.26432 1.27147 1.27361 1.28179 1.28460 1.29411 1.29949 1.30823 1.31347 1.32002 1.32103 1.33087 1.33368 1.34176 1.34915 1.35164 1.35773 1.36002 1.36160 1.36456 1.36728 1.37650 1.38027 1.38897 1.39283 1.39997 1.40298 1.41074 1.41375 1.41578 1.42400 1.42873 1.43402 1.44172 1.44894 1.45564 1.45915 1.47120 1.47193 1.47558 1.48154 1.49406 1.49637 1.50682 1.50837 1.51328 1.52384 1.52477 1.52782 1.53226 1.53561 1.53981 1.54608 1.55356 1.55636 1.55850 1.57066 1.57868 1.58214 1.58852 1.59424 1.59977 1.61039 1.61303 1.62343 1.62787 1.63587 1.63958 1.64428 1.65888 1.66476 1.67018 1.67830 1.69376 1.70302 1.70682 1.71979 1.72136 1.73380 1.73391 1.73986 1.75220 1.75400 1.76461 1.76915 1.77313 1.77572 1.77846 1.78340 1.78835 1.79344 1.80234 1.81319 1.82042 1.82956 1.83780 1.84186 1.84593 1.84951 1.85836 1.86895 1.89100 1.91228 2.01140 2.01548 2.02246 2.02506 2.03153 2.03865 2.04050 2.13965 2.15927 2.16917 2.18454 2.19521 2.20598 2.20768 2.21543 2.22642 2.23847 2.25124 2.26147 2.27283 2.27877 2.29242 2.29314 2.30377 2.31923 2.32755 2.33600 2.35310 2.35698 2.36752 2.37249 2.37785 2.38119 2.39559 2.40469 2.41993 2.43272 2.44472 2.45524 2.47836 2.49841 2.50506 2.51543 2.52075 2.52550 2.52621 2.54079 2.54431 2.56214 2.59190 2.62299 2.62716 2.63782 2.64409 2.65251 2.68149 2.68594 2.69164 2.69740 2.71199 2.73079 2.73249 2.74021 2.74434 2.75447 2.75749 2.76576 2.77389 2.77971 2.78801 2.79593 2.80241 2.81370 2.81546 2.82464 2.83335 2.84571 2.84928 2.86915 2.87396 2.88002 2.89492 2.95660 2.98736 3.04770 3.05250 3.05916 3.06641 3.07033 3.07671 3.08021 3.08743 3.09353 3.09666 3.09872 3.10714 3.10819 3.10933 3.11124 3.12113 3.12523 3.12754 3.13016 3.13631 3.13843 3.14434 3.14840 3.15215 3.15407 3.15718 3.16067 3.16240 3.16510 3.17967 3.18604 3.19012 3.19261 3.19596 3.19885 3.20079 3.20811 3.21000 3.21446 3.22635 3.23200 3.25140 3.28751 3.28778 3.29363 3.29590 3.29752 3.29905 3.30094 3.31178 3.31659 3.31927 3.33443 3.33857 3.34333 3.34789 3.35023 3.35978 3.36428 3.36738 3.37404 3.38935 3.41425 3.65756 3.67268 3.69502 3.69983 3.70371 3.71274 3.71836 3.72876 3.73871 3.74379 3.74944 3.75357 3.75519 3.75886 3.76257 3.76708 3.77861 3.79698 3.81062 3.81268 3.83379 3.89093 3.90168 3.90517 3.90759 3.91271 3.91536 3.91756 3.92227 3.92301 3.92592 3.93366 3.93910 3.94071 3.94680 3.96236 3.96586 3.97100 3.98555 3.98843 4.01119 4.07496 5.00170 5.00341 5.00768 5.01025 5.02151 5.02275 5.02665 5.03038 5.03154 5.03787 5.04866 5.05746 5.06002 5.06390 5.07349 5.08451 5.12449 5.13347 5.18720 5.21698 5.25827 5.38031 5.38164 5.38543 5.39117 5.39700 5.40111 5.41574 5.42916 5.43494 5.44724 5.45448 5.45721 5.47639 5.48239 5.49514 5.50701 5.51210 5.52813 5.53765 5.56417 5.57622 5.64675 5.65273 5.66332 5.66630 5.66705 5.66934 5.67239 5.67798 5.68326 5.69202 5.69817 5.70144 5.71058 5.72120 5.72176 5.72861 5.73471 5.74630 5.77083 5.79896 5.84722 49.86931 49.87871 49.88801 49.89717 49.89832 49.90710 49.91277 49.92060 49.92596 49.92935 49.93067 49.94301 49.94518 49.94567 49.95410 49.95615 49.96183 49.96322 49.97590 49.97880 50.00749</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="63">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="63">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="63">-0.841643 0.416261 0.398266 0.346477 0.360876 0.366453 -0.619172 0.343043 -0.735233 0.295111 0.323321 0.417411 -0.658186 0.328451 -0.651809 0.329698 -0.698415 0.349159 -0.753257 0.386095 0.415806 -0.709812 0.369362 0.379825 -0.663469 0.303534 0.392211 -0.867762 0.426949 0.461845 -0.661284 0.342933 0.354002 -0.795512 0.430842 0.307797 -0.710785 0.378488 0.328296 -0.738073 0.406121 0.302408 -0.746578 0.407821 0.308709 -0.768227 0.290978 0.437127 -0.777418 0.331086 0.439487 -0.764777 0.399036 0.307565 -0.668184 0.352422 0.347731 -0.725399 0.289039 0.399161 -0.792874 0.379705 0.396966</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">1.70224374e+00 -9.59322812e-01 8.11360381e-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">4.3267 -2.4384 2.0623</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3776</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.5015 -134.8249 -137.3275</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">19.4369 -8.8809 6.7786</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9502 1.7264 -0.7762 19.4369 -8.8809 6.7786</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.9123 -48.9228 40.6915 29.6427 12.6117 63.9904 80.9070 -20.4655 -26.3837 32.9490</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5457.1394 -3443.0339 -3156.5473 407.3601 -263.7429 252.3382 15.0240 -94.5760 62.8165 -1578.0310 -1503.9155 -715.0612 182.3576 -19.0266 49.3814</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="609">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="H" id="a59" x3="-0.605624" y3="-3.053111" z3="3.474459">
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                        <scalar dataType="xsd:integer">0</scalar>
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                        <scalar dataType="xsd:integer">0</scalar>
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               <bondArray/>
               <formula concise="H42O21"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">335.9874</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/21O.42H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60;62;63/rA:63nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.93,-2.2739,-1.0467;.1556,-2.7057,-1.4655;1.6552,-2.177,-1.6957;4.6387,-1.1118,.3831;-2.0925,-1.3514,-2.6938;1.5022,-2.3041,.6537;-1.0765,.408,3.71;-1.6834,.533,2.9476;-1.5653,-2.9808,-1.7921;-1.9169,-3.7766,-2.203;-.7913,-.5163,3.6101;-1.919,-2.9629,-.8584;-2.4303,-.5357,-3.1021;-1.7247,.1302,-3.0308;4.408,-2.0242,.1256;3.7221,-2.2981,.7578;1.8321,-2.1564,1.5653;1.9326,-1.1848,1.6481;-.0591,.1175,-.1967;.2422,-.7454,-.5556;-.3009,.6656,-.9843;-2.4573,-2.8368,.6903;-1.8605,-2.6155,1.4286;-3.2177,-2.2266,.7232;-4.3909,.6237,-1.6082;-4.054,1.5128,-1.4291;-3.742,.2074,-2.226;-2.3166,.6308,1.3119;-1.5709,.2664,.787;-3.0968,.0647,1.1516;-.0648,3.7377,.5546;.5974,3.4644,-.1017;.1601,3.2937,1.3885;-4.4718,-.8967,.5275;-4.538,-.347,-.3089;-5.3497,-.9348,.9179;-2.5189,2.7866,-.4296;-1.8124,3.3732,-.0918;-2.5598,2.0943,.2619;3.306,-1.6978,-2.2781;3.7968,-1.8958,-1.434;3.7772,-2.1441,-2.9884;4.5031,.7436,.5672;3.5966,.821,.9658;5.096,1.3044,1.0758;1.4984,3.0215,-1.8169;1.8403,3.7895,-2.285;2.2013,2.3243,-1.8887;2.0044,.643,1.4464;1.2875,.6108,.7652;1.6659,1.2562,2.1347;.6329,2.3143,3.0751;-.0079,1.6239,3.4123;.8618,2.8756,3.8218;3.4301,1.171,-1.9972;3.2941,.2465,-2.2689;3.9572,1.1126,-1.18;-.5681,-2.3322,2.8373;-.6056,-3.0531,3.4745;.3397,-2.3613,2.445;-.8581,1.6353,-2.2665;-1.5265,2.1265,-1.731;-.086,2.2272,-2.3482;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <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/ CONF28 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="63">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="63">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="63">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="63">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>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua/gas/CONF28/opt-b3lyp.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 12 13 13 14 15 15 17 17 18 19 19 19 19 21 22 22 23 24 25 25 25 28 28 28 30 31 31 31 34 34 37 37 37 40 40 43 43 43 44 46 46 46 48 49 49 51 52 52 55 55 58 58 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 6 20 9 40 15 43 13 17 8 11 53 28 10 12 22 14 27 61 16 41 18 60 49 20 21 29 50 61 23 24 58 34 26 27 35 29 30 39 34 32 33 38 35 36 38 39 62 41 42 44 45 57 49 47 48 63 55 50 51 52 53 54 56 57 59 60 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">0.9806 0.978 1.7944 1.7466 1.7731 1.815 0.9757 1.8695 0.9727 0.9806 0.9824 0.9724 1.6459 1.7568 0.9622 0.9986 1.6444 0.9729 1.7436 1.8974 0.9722 1.68 0.9803 1.7444 1.8403 0.9819 0.9895 1.8099 1.7268 1.7015 0.9748 0.9754 1.9326 1.8385 0.9674 0.9879 1.6286 0.982 0.9772 1.8175 1.7901 0.9715 0.9712 1.8986 1.003 0.9615 0.9785 0.9794 1.7647 0.9963 0.9622 0.9933 0.9616 1.8673 1.6727 0.9623 0.9926 1.8503 1.6887 0.9895 0.982 1.7524 1.0005 0.9617 0.9732 0.9742 0.9629 0.9894 0.9873 0.9763</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 2 3 3 6 1 1 15 8 8 11 7 2 2 10 5 5 14 13 4 4 16 6 6 18 20 20 20 21 21 29 12 12 23 26 26 27 8 8 8 29 29 30 32 32 33 24 24 24 30 30 35 38 38 39 31 28 3 3 41 4 4 4 44 44 45 47 47 48 18 18 18 44 44 50 19 49 51 51 53 48 48 56 43 23 23 59 14 14 14 21 21 62 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 2 3 4 7 7 7 8 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 28 28 28 28 28 28 31 31 31 34 34 34 34 34 34 37 37 37 38 39 40 40 40 43 43 43 43 43 43 46 46 46 49 49 49 49 49 49 50 51 52 52 52 55 55 55 57 58 58 58 61 61 61 61 61 61 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 6 20 6 20 20 9 40 43 11 53 53 28 10 12 12 14 27 27 61 16 41 41 18 60 60 21 29 50 29 50 50 23 24 24 27 35 35 29 30 39 30 39 39 33 38 38 30 35 36 35 36 36 39 62 62 37 37 41 42 42 44 45 57 45 57 57 48 63 63 44 50 51 50 51 51 49 52 53 54 54 56 57 57 55 59 60 60 21 62 63 62 63 63 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">110.2357 130.4788 101.2139 113.2039 113.0701 82.7492 155.9924 156.0058 159.5424 102.8559 99.5954 119.5513 162.2317 124.1703 99.7192 106.5416 106.9395 114.0641 102.5368 154.6529 104.987 105.0416 111.6267 105.2049 99.396 99.3006 105.7184 121.8228 102.4347 100.5374 118.4033 108.9727 122.0261 109.5678 108.0388 105.9234 115.561 107.882 101.7333 114.0982 129.1207 107.6787 95.2552 105.356 107.0744 110.0857 114.6932 80.0614 122.0231 123.4291 92.696 125.5185 107.4629 102.1332 94.1758 106.2478 153.7989 166.2899 97.1019 124.0456 106.9823 100.5482 125.8872 97.192 107.7579 95.3542 124.0452 105.8934 120.4741 106.5059 100.0382 90.8504 122.0002 119.6915 117.5877 104.6613 163.2946 163.0075 98.1507 128.9499 107.0665 124.4055 112.3812 104.6464 162.7278 110.2743 108.6785 106.0267 90.0567 107.694 143.9368 95.5393 98.5996 106.2113 155.988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 9 17 1 19 22 22 13 19 28 25 15 43 46 7 17 37 1 9 17 1 19 22 22 13 19 28 25 15 43 46 7 17 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">6 12 18 20 21 23 24 27 29 30 35 41 44 48 53 60 62 6 12 18 20 21 23 24 27 29 30 35 41 44 48 53 60 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">17 22 49 19 61 58 34 25 28 34 34 40 49 55 52 58 61 17 22 49 19 61 58 34 25 28 34 34 40 49 55 52 58 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">4 4 3 5 5 1 5 7 11 1 1 1 3 1 1 5 11 4 4 3 5 5 1 5 7 11 1 1 1 3 1 1 5 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="34">-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</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">175.4327</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">177.5478</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">168.6642</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">186.9048</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1862</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.9276</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">169.5447</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.0839</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.7409</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.065</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">172.7623</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">172.7367</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.7071</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.4266</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.4729</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.5247</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">165.4116</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.1331</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.1724</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.9116</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.2943</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.5019</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.9974</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.2748</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.569</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">162.7267</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">190.1629</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.6643</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.0957</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.9585</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9179</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.9795</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">187.0939</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.687</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="159">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="159">3 6 20 2 6 20 2 2 3 3 20 20 2 2 2 3 3 3 6 6 6 1 1 1 1 43 43 15 15 15 11 53 8 8 11 11 7 7 7 2 2 10 10 5 27 5 5 14 14 13 13 13 4 4 16 16 6 6 6 60 60 60 6 6 18 18 20 20 20 21 21 21 50 50 50 20 20 20 29 29 29 50 50 50 20 21 29 12 12 12 23 23 23 12 12 24 24 26 26 26 27 27 27 8 8 8 29 29 29 39 39 39 8 29 30 32 32 33 39 62 38 62 38 38 38 39 39 39 4 4 4 45 45 45 57 57 57 4 44 45 47 47 63 63 47 48 18 44 51 18 44 50 49 49 48 56 14 21 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="159">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 4 7 7 7 7 7 7 8 8 8 9 9 9 9 13 13 13 13 13 13 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 31 31 31 37 37 37 37 37 37 37 37 37 37 43 43 43 43 43 43 43 43 43 43 43 43 46 46 46 46 46 46 49 49 49 49 49 49 51 51 55 55 61 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="159">2 2 2 3 3 3 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 9 9 40 40 15 15 43 43 43 8 8 52 52 52 52 28 28 28 22 22 22 22 14 14 25 25 25 25 61 61 61 40 40 40 40 49 49 49 49 49 49 58 58 58 58 28 28 28 28 28 28 28 28 28 61 61 61 61 61 61 61 61 61 50 50 50 34 34 34 34 34 34 58 58 58 58 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 39 39 39 33 38 38 38 38 39 39 61 61 61 61 61 61 49 49 49 49 49 49 49 49 49 57 57 57 55 55 55 55 63 63 50 50 50 51 51 51 52 52 57 57 63 63 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="159">9 9 9 40 40 40 18 60 18 60 18 60 21 29 50 21 29 50 21 29 50 10 12 41 42 16 41 44 45 57 28 28 51 54 51 54 29 30 39 23 24 23 24 61 61 26 35 26 35 21 62 63 3 42 3 42 44 50 51 44 50 51 23 59 23 59 8 30 39 8 30 39 8 30 39 14 62 63 14 62 63 14 62 63 49 49 49 30 35 36 30 35 36 59 60 59 60 24 30 36 24 30 36 24 35 36 24 35 36 24 35 36 37 37 37 38 37 37 31 31 28 28 14 21 63 14 21 63 18 50 51 18 50 51 18 50 51 55 55 55 56 57 56 57 61 61 19 19 19 52 52 52 53 54 43 43 46 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="159">-141.0627 68.8635 -21.1389 -179.6129 -23.9983 67.9114 -128.178 -26.7878 78.8054 -179.8044 -32.1395 69.2507 -66.5896 50.5123 169.5063 52.5832 169.6852 -71.3208 163.8634 -79.0346 39.9594 -163.1111 -45.3752 35.2359 151.3018 -76.6535 41.1871 52.6368 173.8121 -44.2072 -59.9718 63.508 -90.8977 133.3754 17.7566 -117.9704 8.911 124.5483 -97.9165 3.9461 130.3764 134.5147 -99.0551 -100.4457 19.8452 122.3414 0.7896 8.8057 -112.7461 76.7351 -19.0984 -178.4696 -112.0314 118.3319 -0.9293 -130.5661 -92.697 26.9885 132.9826 166.1404 -74.1741 31.8199 -1.4953 118.7643 104.8339 -134.9064 94.1445 -30.9284 -136.5308 -149.144 85.7831 -19.8193 -26.5511 -151.624 102.7736 42.3559 150.0802 -102.7478 -84.3881 23.3362 130.5082 158.8661 -93.4096 13.7623 -58.0873 -173.8486 72.2125 -99.9752 -13.1921 133.9172 31.352 118.1351 -94.7557 -120.2991 -5.6106 109.4358 -135.8758 -105.6603 -28.7234 98.7397 10.3328 87.2697 -145.2672 -69.1167 168.2033 56.4299 43.8816 -78.7984 169.4281 141.9015 19.2215 -92.5519 111.9576 2.2008 -107.7681 -122.4557 58.3104 -62.5018 53.8195 -53.7969 -85.6592 12.4022 169.9519 81.235 -16.6015 66.988 -21.7289 -119.5654 9.1737 -85.0632 143.6732 -123.6656 142.0975 10.834 106.5419 12.3051 -118.9585 69.4543 -31.9161 -147.5756 -131.3003 100.6578 -1.7279 -129.7698 -167.4061 72.2116 21.5333 123.6051 -101.9505 -92.5674 143.4867 7.894 67.7751 -172.4233 73.9201 -63.745 -117.0173 -14.932 83.4421</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="159">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="183">0.00026 0.00039 0.00045 0.00052 0.00053 0.00064 0.00067 0.00073 0.00088 0.00096 0.00127 0.00154 0.00173 0.00211 0.00241 0.00260 0.00266 0.00279 0.00296 0.00304 0.00334 0.00343 0.00371 0.00386 0.00399 0.00443 0.00449 0.00462 0.00482 0.00532 0.00547 0.00579 0.00582 0.00627 0.00662 0.00686 0.00717 0.00726 0.00744 0.00772 0.00800 0.00822 0.00848 0.00859 0.00875 0.00888 0.00925 0.00967 0.00986 0.01019 0.01062 0.01093 0.01107 0.01126 0.01143 0.01173 0.01202 0.01205 0.01245 0.01274 0.01303 0.01313 0.01342 0.01377 0.01424 0.01436 0.01445 0.01462 0.01507 0.01549 0.01569 0.01587 0.01606 0.01659 0.01700 0.01743 0.01754 0.01794 0.01844 0.01870 0.01908 0.01919 0.02013 0.02040 0.02089 0.02124 0.02135 0.02217 0.02259 0.02267 0.02305 0.02340 0.02416 0.02442 0.02484 0.02487 0.02601 0.02690 0.02825 0.02857 0.02900 0.02925 0.02978 0.03075 0.03183 0.03284 0.03405 0.03502 0.03631 0.03678 0.04028 0.04112 0.04479 0.04568 0.04905 0.04994 0.05216 0.05452 0.05549 0.05947 0.06104 0.06265 0.06280 0.06822 0.07018 0.07191 0.07467 0.07659 0.08189 0.08286 0.08706 0.09487 0.09753 0.10243 0.10568 0.11007 0.11591 0.14046 0.17455 0.27826 0.35045 0.36016 0.37018 0.37775 0.39038 0.39557 0.40389 0.40966 0.41750 0.42124 0.42921 0.43285 0.43865 0.44375 0.45164 0.45629 0.45918 0.46213 0.46392 0.47320 0.47500 0.47629 0.47822 0.47980 0.48434 0.48461 0.48901 0.49006 0.49150 0.49260 0.49388 0.49455 0.49786 0.50276 0.51458 0.53549 0.53705 0.53968 0.53992 0.54015 0.54154 0.54189 0.54331</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 79.03 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">0.00103242 0.00001185 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000757 0.00000238 0.00000238</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="358">1.85301 1.84810 3.39159 3.30108 3.34971 3.43018 1.84388 3.53250 1.83802 1.85306 1.85647 1.83761 3.11085 3.31949 1.81829 1.88697 3.10766 1.83848 3.29587 3.58457 1.83722 3.17431 1.85244 3.29654 3.47785 1.85557 1.87003 3.41914 3.26328 3.21442 1.84213 1.84322 3.65231 3.47419 1.82824 1.86680 3.07783 1.85577 1.84657 3.43361 3.38294 1.83581 1.83528 3.59261 1.89526 1.81703 1.84889 1.85090 3.33531 1.88280 1.81820 1.87706 1.81724 3.52847 3.16051 1.81841 1.87562 3.49468 3.19117 1.86992 1.85577 3.31167 1.89056 1.81739 1.83914 1.84100 1.81955 1.86960 1.86561 1.84498 1.92415 2.27817 1.76564 1.97617 1.97221 1.44350 2.72331 2.72242 2.78447 1.79500 1.73897 2.08646 2.83080 2.16680 1.74019 1.85957 1.86649 1.99005 1.78903 2.70037 1.83240 1.83340 1.94823 1.83621 1.73490 1.73305 1.84503 2.12584 1.78798 1.75429 2.06586 1.90319 2.13020 1.91331 1.88563 1.84868 2.01621 1.88370 1.77588 1.99190 2.25211 1.87947 1.66287 1.83921 1.86853 1.92198 2.00250 1.39677 2.12927 2.15468 1.61782 2.19096 1.87570 1.78246 1.64394 1.85328 2.67934 2.90374 1.69477 2.16500 1.86709 1.75477 2.19717 1.69694 1.88072 1.66386 2.16474 1.84824 2.10266 1.85907 1.74681 1.58512 2.12942 2.08875 2.05229 1.82643 2.84944 2.84532 1.71261 2.25071 1.86871 2.17110 1.96177 1.82633 2.84062 1.92502 1.89657 1.85056 1.57303 1.87923 2.51177 1.66820 1.72115 1.85382 2.72380 3.06202 3.09854 2.94407 3.26195 3.12752 3.08800 2.95839 2.98545 3.20633 3.05567 3.01502 3.01576 2.92655 3.16586 2.99277 2.99354 2.88718 2.98683 3.09146 3.08805 3.12969 3.04540 3.22835 3.21634 3.13363 2.83952 3.31813 3.03049 2.98656 3.08833 3.15710 3.07120 3.26549 3.18717 -2.46131 1.19921 -0.37006 -3.13432 -0.41541 1.18747 -2.23539 -0.46586 1.37358 -3.14008 -0.56115 1.20838 -1.16150 0.88133 2.95993 0.91745 2.96028 -1.24431 2.85985 -1.38051 0.69809 -2.84539 -0.79083 0.61210 2.63771 -1.34013 0.71660 0.92045 3.03523 -0.76951 -1.04830 1.10692 -1.58697 2.32739 0.30957 -2.05925 0.15728 2.17608 -1.70729 0.06881 2.27659 2.34728 -1.72812 -1.74951 0.34887 2.13435 0.01352 0.15344 -1.96738 1.33673 -0.33703 -3.11535 -1.95556 2.06500 -0.01626 -2.27888 -1.61775 0.47086 2.32023 2.89963 -1.29494 0.55443 -0.02621 2.07308 1.82962 -2.35427 1.64415 -0.53967 -2.38337 -2.60263 1.49674 -0.34696 -0.46353 -2.64734 1.79214 0.73929 2.61915 -1.79328 -1.47214 0.40772 2.27847 2.77257 -1.63077 0.23999 -1.01708 -3.03713 1.25746 -1.74485 -0.23043 2.33734 0.54835 2.06276 -1.65265 -2.09979 -0.09790 1.90812 -2.37317 -1.84349 -0.50149 1.72332 0.18095 1.52296 -2.53542 -1.20741 2.93503 0.98381 0.76541 -1.37534 2.95663 2.47688 0.33612 -1.61509 1.97241 0.05665 -1.86299 -2.13833 1.02090 -1.08830 0.93661 -0.94057 -1.51541 0.19605 2.97169 1.42160 -0.28648 1.17464 -0.37546 -2.08353 0.15984 -1.48460 2.50827 -2.15853 2.48021 0.18989 1.85981 0.21537 -2.07495 1.20925 -0.55989 -2.57809 -2.28979 1.75865 -0.02828 -2.26303 -2.92145 1.26044 0.37873 2.16082 -1.77638 -1.61644 2.50207 0.13617 1.18496 -3.00761 1.29311 -1.10955 -2.04621 -0.26211 1.45572</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 0.000008 0.007742 0.001036</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.649038e-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">735</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">714</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">714</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1092</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">735</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">105</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2607.6519680956</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">63</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">-0.0751095049</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">H42O21</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">0.1790279 0.1304992 0.1251179</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=   714 RedAO= T EigKep=  6.79D-05  NBF=   714</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   714 1.00D-06 EigRej= -1.00D+00 NBFU=   714</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=   728   728   728   728   728 MxSgAt=    63 MxSgA2=    63.</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">-1606.05538690281</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1606.05538690</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">1.600882830294e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.013826039506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.199310963718e+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=  1414482284 LenY=  1413941324</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=    63.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     64 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=1111111111111</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">19321 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= 820000000 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=   72 NMatS0=     72 NMatT0=    0 NMatD0=   72 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FMM levels:  10  Number of levels for PrismC:   9</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   192 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">192 vectors produced by pass  0 Test12= 6.39D-14 1.00D-09 XBig12= 9.44D+01 1.24D+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">189 vectors produced by pass  1 Test12= 6.39D-14 1.00D-09 XBig12= 3.94D+00 1.74D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">189 vectors produced by pass  2 Test12= 6.39D-14 1.00D-09 XBig12= 3.31D-02 1.32D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">189 vectors produced by pass  3 Test12= 6.39D-14 1.00D-09 XBig12= 1.01D-04 7.07D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">189 vectors produced by pass  4 Test12= 6.39D-14 1.00D-09 XBig12= 1.53D-07 1.99D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">113 vectors produced by pass  5 Test12= 6.39D-14 1.00D-09 XBig12= 1.24D-10 4.75D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">34 vectors produced by pass  6 Test12= 6.39D-14 1.00D-09 XBig12= 9.25D-14 2.04D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">8 vectors produced by pass  7 Test12= 6.39D-14 1.00D-09 XBig12= 9.94D-16 1.67D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">8 vectors produced by pass  8 Test12= 6.39D-14 1.00D-09 XBig12= 2.66D-15 3.11D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">8 vectors produced by pass  9 Test12= 6.39D-14 1.00D-09 XBig12= 5.39D-15 4.13D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass 10 Test12= 6.39D-14 1.00D-09 XBig12= 4.52D-15 3.65D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 11 Test12= 6.39D-14 1.00D-09 XBig12= 2.56D-15 2.94D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 12 Test12= 6.39D-14 1.00D-09 XBig12= 1.30D-15 2.69D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 13 Test12= 6.39D-14 1.00D-09 XBig12= 1.42D-15 1.78D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.20D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1136 with   192 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      188.97 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">196.736 2.223 185.710 -1.288 0.999 184.478</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">225.144 2.899 223.351 -1.861 1.694 223.387</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">PT113140.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Feb 13 22:28:45 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-19.15211 -19.15037 -19.14774 -19.14401 -19.14084 -19.13977 -19.13948 -19.13866 -19.13600 -19.13508 -19.13281 -19.12758 -19.12596 -19.12484 -19.12448 -19.12124 -19.11540 -19.11448 -19.10930 -19.10833 -19.10781 -1.04954 -1.04309 -1.04112 -1.03703 -1.03484 -1.03375 -1.03138 -1.02964 -1.02335 -1.02116 -1.01989 -1.01550 -1.01253 -1.00918 -1.00907 -1.00434 -1.00296 -1.00032 -0.99656 -0.99245 -0.98673 -0.57543 -0.57299 -0.56236 -0.56131 -0.56001 -0.55779 -0.55268 -0.55174 -0.55153 -0.54962 -0.54512 -0.54183 -0.54069 -0.53973 -0.53480 -0.53361 -0.53009 -0.52570 -0.52335 -0.52219 -0.51108 -0.46413 -0.45228 -0.44867 -0.44638 -0.44337 -0.43510 -0.43092 -0.42420 -0.41805 -0.41225 -0.40951 -0.40411 -0.40186 -0.39464 -0.39388 -0.38816 -0.38612 -0.37818 -0.37711 -0.37094 -0.35963 -0.35084 -0.34759 -0.34459 -0.34222 -0.34130 -0.34016 -0.33927 -0.33841 -0.33698 -0.33520 -0.33309 -0.32814 -0.32681 -0.32524 -0.32353 -0.32296 -0.31740 -0.31445 -0.31019 -0.30280 -0.29966</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="609">-0.02013 0.00216 0.00897 0.01457 0.02383 0.02778 0.02915 0.05135 0.05759 0.06573 0.07228 0.07524 0.07768 0.08402 0.08851 0.09148 0.09815 0.10103 0.10559 0.10926 0.11269 0.11564 0.12338 0.12699 0.13060 0.13484 0.13636 0.14020 0.14076 0.14599 0.14712 0.15655 0.15966 0.16039 0.16485 0.16579 0.16824 0.17393 0.17626 0.17929 0.18250 0.18268 0.18787 0.18854 0.19392 0.19727 0.20139 0.20338 0.20689 0.20796 0.20990 0.21230 0.21438 0.21674 0.21998 0.22361 0.22576 0.22822 0.23084 0.23240 0.23550 0.24099 0.24418 0.24657 0.24903 0.25023 0.25298 0.25345 0.25517 0.25881 0.26112 0.26370 0.26598 0.26701 0.26840 0.27067 0.27397 0.27439 0.27686 0.27889 0.28338 0.28379 0.28722 0.28910 0.29140 0.29179 0.29313 0.29917 0.30162 0.30708 0.30887 0.31170 0.31395 0.31832 0.32486 0.32536 0.33201 0.34186 0.34824 0.35296 0.36357 0.37386 0.38211 0.38755 0.39048 0.39547 0.40844 0.41969 0.42630 0.43153 0.43474 0.43920 0.44346 0.44591 0.44870 0.45556 0.47010 0.48633 0.48837 0.49214 0.50401 0.50796 0.50896 0.51724 0.52226 0.52962 0.53164 0.53452 0.53717 0.54439 0.54833 0.55381 0.55447 0.55740 0.56359 0.57077 0.57500 0.58468 0.59448 0.59892 0.60116 0.60554 0.61058 0.61250 0.62001 0.62855 0.63227 0.63780 0.64173 0.64608 0.64773 0.65165 0.65779 0.66648 0.67081 0.67155 0.67487 0.67818 0.68260 0.69123 0.70089 0.70367 0.71787 0.72488 0.73983 0.74771 0.77870 0.78537 0.92473 0.93420 0.93885 0.94508 0.95484 0.95740 0.96594 0.96957 0.97566 0.98690 0.98960 0.99061 0.99824 1.00003 1.00303 1.00441 1.01684 1.01863 1.02455 1.03091 1.03492 1.03689 1.03912 1.04313 1.04649 1.04726 1.05497 1.05868 1.05950 1.06117 1.06558 1.06786 1.06944 1.07435 1.08422 1.08566 1.08668 1.09162 1.09285 1.09616 1.10018 1.10901 1.11046 1.11288 1.12109 1.12706 1.12806 1.13479 1.14239 1.14300 1.14977 1.15111 1.16065 1.16343 1.17162 1.17904 1.18503 1.19387 1.20278 1.21171 1.23123 1.23984 1.24583 1.25203 1.26202 1.26432 1.27147 1.27361 1.28179 1.28460 1.29411 1.29949 1.30823 1.31347 1.32002 1.32103 1.33087 1.33368 1.34176 1.34915 1.35164 1.35773 1.36002 1.36160 1.36456 1.36728 1.37650 1.38027 1.38897 1.39283 1.39997 1.40298 1.41074 1.41375 1.41578 1.42400 1.42873 1.43402 1.44172 1.44894 1.45564 1.45915 1.47120 1.47193 1.47558 1.48154 1.49406 1.49637 1.50682 1.50837 1.51328 1.52384 1.52477 1.52782 1.53226 1.53561 1.53981 1.54608 1.55356 1.55636 1.55850 1.57066 1.57868 1.58214 1.58852 1.59424 1.59977 1.61039 1.61303 1.62343 1.62787 1.63587 1.63958 1.64428 1.65888 1.66476 1.67018 1.67830 1.69376 1.70302 1.70682 1.71979 1.72136 1.73380 1.73391 1.73986 1.75220 1.75400 1.76461 1.76915 1.77313 1.77572 1.77846 1.78340 1.78835 1.79344 1.80234 1.81319 1.82042 1.82956 1.83780 1.84186 1.84593 1.84951 1.85836 1.86895 1.89100 1.91228 2.01140 2.01548 2.02246 2.02506 2.03153 2.03865 2.04050 2.13965 2.15927 2.16917 2.18454 2.19521 2.20598 2.20768 2.21543 2.22642 2.23847 2.25124 2.26147 2.27283 2.27877 2.29242 2.29314 2.30377 2.31923 2.32755 2.33600 2.35310 2.35698 2.36752 2.37249 2.37785 2.38119 2.39559 2.40469 2.41993 2.43272 2.44472 2.45524 2.47836 2.49841 2.50506 2.51543 2.52075 2.52550 2.52621 2.54079 2.54431 2.56214 2.59190 2.62299 2.62716 2.63782 2.64409 2.65251 2.68149 2.68594 2.69164 2.69740 2.71199 2.73079 2.73249 2.74021 2.74434 2.75447 2.75749 2.76576 2.77389 2.77971 2.78801 2.79593 2.80241 2.81370 2.81546 2.82464 2.83335 2.84571 2.84928 2.86915 2.87396 2.88002 2.89492 2.95660 2.98736 3.04770 3.05250 3.05916 3.06641 3.07033 3.07671 3.08021 3.08743 3.09353 3.09666 3.09872 3.10714 3.10819 3.10933 3.11124 3.12113 3.12523 3.12754 3.13016 3.13631 3.13843 3.14434 3.14840 3.15215 3.15407 3.15718 3.16067 3.16240 3.16510 3.17967 3.18604 3.19012 3.19261 3.19596 3.19885 3.20079 3.20811 3.21000 3.21446 3.22635 3.23200 3.25140 3.28751 3.28778 3.29363 3.29590 3.29752 3.29905 3.30094 3.31178 3.31659 3.31927 3.33443 3.33857 3.34333 3.34789 3.35023 3.35978 3.36428 3.36738 3.37404 3.38935 3.41425 3.65756 3.67268 3.69502 3.69983 3.70371 3.71274 3.71836 3.72876 3.73871 3.74379 3.74944 3.75357 3.75519 3.75886 3.76257 3.76708 3.77861 3.79698 3.81062 3.81268 3.83379 3.89093 3.90168 3.90517 3.90759 3.91271 3.91536 3.91756 3.92227 3.92301 3.92592 3.93366 3.93910 3.94071 3.94680 3.96236 3.96586 3.97100 3.98555 3.98843 4.01119 4.07496 5.00170 5.00341 5.00768 5.01025 5.02151 5.02275 5.02665 5.03038 5.03154 5.03787 5.04866 5.05746 5.06002 5.06390 5.07349 5.08451 5.12449 5.13347 5.18720 5.21698 5.25827 5.38031 5.38164 5.38543 5.39117 5.39700 5.40111 5.41574 5.42916 5.43494 5.44724 5.45448 5.45721 5.47639 5.48239 5.49514 5.50701 5.51210 5.52813 5.53765 5.56417 5.57622 5.64675 5.65273 5.66332 5.66630 5.66705 5.66934 5.67239 5.67798 5.68326 5.69202 5.69817 5.70144 5.71058 5.72120 5.72176 5.72861 5.73471 5.74630 5.77083 5.79896 5.84722 49.86931 49.87871 49.88801 49.89717 49.89832 49.90710 49.91277 49.92060 49.92596 49.92935 49.93067 49.94301 49.94518 49.94567 49.95410 49.95615 49.96183 49.96322 49.97590 49.97880 50.00749</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="63">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="63">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="63">-0.841643 0.416261 0.398266 0.346477 0.360876 0.366453 -0.619173 0.343043 -0.735233 0.295111 0.323321 0.417411 -0.658186 0.328451 -0.651809 0.329698 -0.698415 0.349159 -0.753257 0.386095 0.415806 -0.709812 0.369362 0.379825 -0.663469 0.303534 0.392211 -0.867762 0.426949 0.461845 -0.661284 0.342933 0.354002 -0.795512 0.430842 0.307797 -0.710785 0.378488 0.328296 -0.738073 0.406121 0.302408 -0.746578 0.407821 0.308709 -0.768227 0.290978 0.437127 -0.777417 0.331085 0.439487 -0.764777 0.399036 0.307565 -0.668184 0.352422 0.347731 -0.725399 0.289039 0.399161 -0.792874 0.379705 0.396966</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="21">1 7 9 13 15 17 19 22 25 28 31 34 37 40 43 46 49 52 55 58 61</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">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="21">-0.027116 0.047191 -0.022711 0.031141 0.024366 0.017197 0.048644 0.039374 0.032275 0.021032 0.035651 -0.056873 -0.004001 -0.029544 -0.030049 -0.040122 -0.006845 -0.058177 0.031969 -0.037199 -0.016203</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">1.70224397e+00 -9.59323046e-01 8.11360181e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">1.96735625e+02 2.22339559e+00 1.85709539e+02 -1.28776661e+00 9.99331596e-01 1.84477997e+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">-4.1296 -3.0856 -2.2083 -0.0003 0.0003 0.0006 36.7950 45.8094 47.7252</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">714</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1092</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">735</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">105</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2607.6519680956</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">63</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">-0.0751095049</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">H42O21</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">0.1790279 0.1304992 0.1251179</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=   714 RedAO= T EigKep=  6.79D-05  NBF=   714</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   714 1.00D-06 EigRej= -1.00D+00 NBFU=   714</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=   728   728   728   728   728 MxSgAt=    63 MxSgA2=    63.</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">-1606.05538690279</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1606.05538690</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">1.600882853316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.013826049081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.199310950272e+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=  1414482284 LenY=  1413941324</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">PT577.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Feb 13 22:29:59 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-19.15211 -19.15037 -19.14774 -19.14401 -19.14084 -19.13977 -19.13948 -19.13866 -19.13600 -19.13508 -19.13281 -19.12758 -19.12596 -19.12484 -19.12448 -19.12124 -19.11540 -19.11448 -19.10930 -19.10833 -19.10781 -1.04954 -1.04309 -1.04112 -1.03703 -1.03484 -1.03375 -1.03138 -1.02964 -1.02335 -1.02116 -1.01989 -1.01550 -1.01253 -1.00918 -1.00907 -1.00434 -1.00296 -1.00032 -0.99656 -0.99245 -0.98673 -0.57543 -0.57299 -0.56236 -0.56131 -0.56001 -0.55779 -0.55268 -0.55174 -0.55153 -0.54962 -0.54512 -0.54183 -0.54069 -0.53973 -0.53480 -0.53361 -0.53009 -0.52570 -0.52335 -0.52219 -0.51108 -0.46413 -0.45228 -0.44867 -0.44638 -0.44337 -0.43510 -0.43092 -0.42420 -0.41805 -0.41225 -0.40951 -0.40411 -0.40186 -0.39464 -0.39388 -0.38816 -0.38612 -0.37818 -0.37711 -0.37094 -0.35963 -0.35084 -0.34759 -0.34459 -0.34222 -0.34130 -0.34016 -0.33927 -0.33841 -0.33698 -0.33520 -0.33309 -0.32814 -0.32681 -0.32524 -0.32353 -0.32296 -0.31740 -0.31445 -0.31019 -0.30280 -0.29966</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="609">-0.02013 0.00216 0.00897 0.01457 0.02383 0.02778 0.02915 0.05135 0.05759 0.06573 0.07228 0.07524 0.07768 0.08402 0.08851 0.09148 0.09815 0.10103 0.10559 0.10926 0.11269 0.11564 0.12338 0.12699 0.13060 0.13484 0.13636 0.14020 0.14076 0.14599 0.14712 0.15655 0.15966 0.16039 0.16485 0.16579 0.16824 0.17393 0.17626 0.17929 0.18250 0.18268 0.18787 0.18854 0.19392 0.19727 0.20139 0.20338 0.20689 0.20796 0.20990 0.21230 0.21438 0.21674 0.21998 0.22361 0.22576 0.22822 0.23084 0.23240 0.23550 0.24099 0.24418 0.24657 0.24903 0.25023 0.25298 0.25345 0.25517 0.25881 0.26112 0.26370 0.26598 0.26701 0.26840 0.27067 0.27397 0.27439 0.27686 0.27889 0.28338 0.28379 0.28722 0.28910 0.29140 0.29179 0.29313 0.29917 0.30162 0.30708 0.30887 0.31170 0.31395 0.31832 0.32486 0.32536 0.33201 0.34186 0.34824 0.35296 0.36357 0.37386 0.38211 0.38755 0.39048 0.39547 0.40844 0.41969 0.42630 0.43153 0.43474 0.43920 0.44346 0.44591 0.44870 0.45556 0.47010 0.48633 0.48837 0.49214 0.50401 0.50796 0.50896 0.51724 0.52226 0.52962 0.53164 0.53452 0.53717 0.54439 0.54833 0.55381 0.55447 0.55740 0.56359 0.57077 0.57500 0.58468 0.59448 0.59892 0.60116 0.60554 0.61058 0.61250 0.62001 0.62855 0.63227 0.63780 0.64173 0.64608 0.64773 0.65165 0.65779 0.66648 0.67081 0.67155 0.67487 0.67818 0.68260 0.69123 0.70089 0.70367 0.71787 0.72488 0.73983 0.74771 0.77870 0.78537 0.92473 0.93420 0.93885 0.94508 0.95484 0.95740 0.96594 0.96957 0.97566 0.98690 0.98960 0.99061 0.99824 1.00003 1.00303 1.00441 1.01684 1.01863 1.02455 1.03091 1.03492 1.03689 1.03912 1.04313 1.04649 1.04726 1.05497 1.05868 1.05950 1.06117 1.06558 1.06786 1.06944 1.07435 1.08422 1.08566 1.08668 1.09162 1.09285 1.09616 1.10018 1.10901 1.11046 1.11288 1.12109 1.12706 1.12806 1.13479 1.14239 1.14300 1.14977 1.15111 1.16065 1.16343 1.17162 1.17904 1.18503 1.19387 1.20278 1.21171 1.23123 1.23984 1.24583 1.25203 1.26202 1.26432 1.27147 1.27361 1.28179 1.28460 1.29411 1.29949 1.30823 1.31347 1.32002 1.32103 1.33087 1.33368 1.34176 1.34915 1.35164 1.35773 1.36002 1.36160 1.36456 1.36728 1.37650 1.38027 1.38897 1.39283 1.39997 1.40298 1.41074 1.41375 1.41578 1.42400 1.42873 1.43402 1.44172 1.44894 1.45564 1.45915 1.47120 1.47193 1.47558 1.48154 1.49406 1.49637 1.50682 1.50837 1.51328 1.52384 1.52477 1.52782 1.53226 1.53561 1.53981 1.54608 1.55356 1.55636 1.55850 1.57066 1.57868 1.58214 1.58852 1.59424 1.59977 1.61039 1.61303 1.62343 1.62787 1.63587 1.63958 1.64428 1.65888 1.66476 1.67018 1.67830 1.69376 1.70302 1.70682 1.71979 1.72136 1.73380 1.73391 1.73986 1.75220 1.75400 1.76461 1.76915 1.77313 1.77572 1.77846 1.78340 1.78835 1.79344 1.80234 1.81319 1.82042 1.82956 1.83780 1.84186 1.84593 1.84951 1.85836 1.86895 1.89100 1.91228 2.01140 2.01548 2.02246 2.02506 2.03153 2.03865 2.04050 2.13965 2.15927 2.16917 2.18454 2.19521 2.20598 2.20768 2.21543 2.22642 2.23847 2.25124 2.26147 2.27283 2.27877 2.29242 2.29314 2.30377 2.31923 2.32755 2.33600 2.35310 2.35698 2.36752 2.37249 2.37785 2.38119 2.39559 2.40469 2.41993 2.43272 2.44472 2.45524 2.47836 2.49841 2.50506 2.51543 2.52075 2.52550 2.52621 2.54079 2.54431 2.56214 2.59190 2.62299 2.62716 2.63782 2.64409 2.65251 2.68149 2.68594 2.69164 2.69740 2.71199 2.73079 2.73249 2.74021 2.74434 2.75447 2.75749 2.76576 2.77389 2.77971 2.78801 2.79593 2.80241 2.81370 2.81546 2.82464 2.83335 2.84571 2.84928 2.86915 2.87396 2.88002 2.89492 2.95660 2.98736 3.04770 3.05250 3.05916 3.06641 3.07033 3.07671 3.08021 3.08743 3.09353 3.09666 3.09872 3.10714 3.10819 3.10933 3.11124 3.12113 3.12523 3.12754 3.13016 3.13630 3.13843 3.14434 3.14840 3.15215 3.15407 3.15718 3.16067 3.16240 3.16510 3.17967 3.18604 3.19012 3.19261 3.19596 3.19885 3.20079 3.20811 3.21000 3.21446 3.22635 3.23200 3.25140 3.28751 3.28778 3.29363 3.29590 3.29752 3.29905 3.30094 3.31178 3.31659 3.31927 3.33443 3.33857 3.34333 3.34789 3.35023 3.35978 3.36428 3.36738 3.37404 3.38935 3.41425 3.65756 3.67268 3.69502 3.69983 3.70371 3.71274 3.71836 3.72876 3.73871 3.74379 3.74944 3.75357 3.75518 3.75886 3.76257 3.76708 3.77861 3.79698 3.81062 3.81268 3.83379 3.89093 3.90168 3.90517 3.90759 3.91271 3.91536 3.91756 3.92227 3.92301 3.92592 3.93366 3.93910 3.94071 3.94680 3.96236 3.96586 3.97100 3.98555 3.98843 4.01119 4.07496 5.00170 5.00341 5.00768 5.01025 5.02151 5.02275 5.02665 5.03038 5.03154 5.03787 5.04866 5.05746 5.06002 5.06390 5.07349 5.08451 5.12449 5.13347 5.18720 5.21698 5.25827 5.38031 5.38164 5.38543 5.39117 5.39700 5.40111 5.41574 5.42916 5.43494 5.44724 5.45448 5.45721 5.47639 5.48239 5.49514 5.50701 5.51210 5.52813 5.53765 5.56417 5.57622 5.64675 5.65273 5.66332 5.66630 5.66705 5.66934 5.67239 5.67798 5.68326 5.69202 5.69817 5.70144 5.71058 5.72120 5.72176 5.72861 5.73471 5.74630 5.77083 5.79896 5.84722 49.86931 49.87871 49.88801 49.89717 49.89832 49.90710 49.91277 49.92060 49.92596 49.92935 49.93067 49.94301 49.94518 49.94567 49.95410 49.95615 49.96183 49.96322 49.97590 49.97880 50.00749</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="63">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="63">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="63">-0.841643 0.416261 0.398266 0.346477 0.360876 0.366453 -0.619172 0.343043 -0.735233 0.295111 0.323321 0.417411 -0.658186 0.328451 -0.651809 0.329698 -0.698415 0.349159 -0.753257 0.386095 0.415806 -0.709812 0.369362 0.379825 -0.663470 0.303534 0.392211 -0.867762 0.426949 0.461845 -0.661284 0.342933 0.354002 -0.795512 0.430842 0.307797 -0.710785 0.378488 0.328296 -0.738073 0.406121 0.302408 -0.746578 0.407821 0.308709 -0.768227 0.290978 0.437127 -0.777418 0.331086 0.439487 -0.764777 0.399036 0.307565 -0.668184 0.352422 0.347731 -0.725399 0.289039 0.399161 -0.792874 0.379705 0.396967</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">4.3267 -2.4384 2.0623</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3776</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.5015 -134.8249 -137.3275</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">19.4369 -8.8809 6.7786</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9502 1.7264 -0.7762 19.4369 -8.8809 6.7786</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.9124 -48.9229 40.6915 29.6427 12.6116 63.9904 80.9070 -20.4655 -26.3837 32.9490</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5457.1391 -3443.0337 -3156.5471 407.3602 -263.7430 252.3382 15.0240 -94.5760 62.8165 -1578.0309 -1503.9154 -715.0612 182.3576 -19.0266 49.3814</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </module>
            </module>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">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>
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            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(H42O21)]</scalar>
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
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               <parameter dictRef="g:operation">
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               </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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
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               <parameter dictRef="g:keyword">
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            </parameterList>
            <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">335.9874</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/21O.42H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60;62;63/rA:63nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.93,-2.2739,-1.0467;.1556,-2.7057,-1.4655;1.6552,-2.177,-1.6957;4.6387,-1.1118,.3831;-2.0925,-1.3514,-2.6938;1.5022,-2.3041,.6537;-1.0765,.408,3.71;-1.6834,.533,2.9476;-1.5653,-2.9808,-1.7921;-1.9169,-3.7766,-2.203;-.7913,-.5163,3.6101;-1.919,-2.9629,-.8584;-2.4303,-.5357,-3.1021;-1.7247,.1302,-3.0308;4.408,-2.0242,.1256;3.7221,-2.2981,.7578;1.8321,-2.1564,1.5653;1.9326,-1.1848,1.6481;-.0591,.1175,-.1967;.2422,-.7454,-.5556;-.3009,.6656,-.9843;-2.4573,-2.8368,.6903;-1.8605,-2.6155,1.4286;-3.2177,-2.2266,.7232;-4.3909,.6237,-1.6082;-4.054,1.5128,-1.4291;-3.742,.2074,-2.226;-2.3166,.6308,1.3119;-1.5709,.2664,.787;-3.0968,.0647,1.1516;-.0648,3.7377,.5546;.5974,3.4644,-.1017;.1601,3.2937,1.3885;-4.4718,-.8967,.5275;-4.538,-.347,-.3089;-5.3497,-.9348,.9179;-2.5189,2.7866,-.4296;-1.8124,3.3732,-.0918;-2.5598,2.0943,.2619;3.306,-1.6978,-2.2781;3.7968,-1.8958,-1.434;3.7772,-2.1441,-2.9884;4.5031,.7436,.5672;3.5966,.821,.9658;5.096,1.3044,1.0758;1.4984,3.0215,-1.8169;1.8403,3.7895,-2.285;2.2013,2.3243,-1.8887;2.0044,.643,1.4464;1.2875,.6108,.7652;1.6659,1.2562,2.1347;.6329,2.3143,3.0751;-.0079,1.6239,3.4123;.8618,2.8756,3.8218;3.4301,1.171,-1.9972;3.2941,.2465,-2.2689;3.9572,1.1126,-1.18;-.5681,-2.3322,2.8373;-.6056,-3.0531,3.4745;.3397,-2.3613,2.445;-.8581,1.6353,-2.2665;-1.5265,2.1265,-1.731;-.086,2.2272,-2.3482;</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/gas/CONF2</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,163=2,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Wavefunction 21-agua/ CONF28 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="63">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="63">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="63">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="63">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="63">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">735</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">714</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">714</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1092</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">735</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">105</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2607.6519680956</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">63</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">-0.0751095049</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">H42O21</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">0.1790279 0.1304992 0.1251179</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=   714 RedAO= T EigKep=  6.79D-05  NBF=   714</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   714 1.00D-06 EigRej= -1.00D+00 NBFU=   714</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=   728   728   728   728   728 MxSgAt=    63 MxSgA2=    63.</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">-1606.05538690279</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1606.05538690</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">1.600882853316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.013826049081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.199310950272e+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=  1414482284 LenY=  1413941324</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">PT101849.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb 14 02:33:03 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-19.15211 -19.15037 -19.14774 -19.14401 -19.14084 -19.13977 -19.13948 -19.13866 -19.13600 -19.13508 -19.13281 -19.12758 -19.12596 -19.12484 -19.12448 -19.12124 -19.11540 -19.11448 -19.10930 -19.10833 -19.10781 -1.04954 -1.04309 -1.04112 -1.03703 -1.03484 -1.03375 -1.03138 -1.02964 -1.02335 -1.02116 -1.01989 -1.01550 -1.01253 -1.00918 -1.00907 -1.00434 -1.00296 -1.00032 -0.99656 -0.99245 -0.98673 -0.57543 -0.57299 -0.56236 -0.56131 -0.56001 -0.55779 -0.55268 -0.55174 -0.55153 -0.54962 -0.54512 -0.54183 -0.54069 -0.53973 -0.53480 -0.53361 -0.53009 -0.52570 -0.52335 -0.52219 -0.51108 -0.46413 -0.45228 -0.44867 -0.44638 -0.44337 -0.43510 -0.43092 -0.42420 -0.41805 -0.41225 -0.40951 -0.40411 -0.40186 -0.39464 -0.39388 -0.38816 -0.38612 -0.37818 -0.37711 -0.37094 -0.35963 -0.35084 -0.34759 -0.34459 -0.34222 -0.34130 -0.34016 -0.33927 -0.33841 -0.33698 -0.33520 -0.33309 -0.32814 -0.32681 -0.32524 -0.32353 -0.32296 -0.31740 -0.31445 -0.31019 -0.30280 -0.29966</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="609">-0.02013 0.00216 0.00897 0.01457 0.02383 0.02778 0.02915 0.05135 0.05759 0.06573 0.07228 0.07524 0.07768 0.08402 0.08851 0.09148 0.09815 0.10103 0.10559 0.10926 0.11269 0.11564 0.12338 0.12699 0.13060 0.13484 0.13636 0.14020 0.14076 0.14599 0.14712 0.15655 0.15966 0.16039 0.16485 0.16579 0.16824 0.17393 0.17626 0.17929 0.18250 0.18268 0.18787 0.18854 0.19392 0.19727 0.20139 0.20338 0.20689 0.20796 0.20990 0.21230 0.21438 0.21674 0.21998 0.22361 0.22576 0.22822 0.23084 0.23240 0.23550 0.24099 0.24418 0.24657 0.24903 0.25023 0.25298 0.25345 0.25517 0.25881 0.26112 0.26370 0.26598 0.26701 0.26840 0.27067 0.27397 0.27439 0.27686 0.27889 0.28338 0.28379 0.28722 0.28910 0.29140 0.29179 0.29313 0.29917 0.30162 0.30708 0.30887 0.31170 0.31395 0.31832 0.32486 0.32536 0.33201 0.34186 0.34824 0.35296 0.36357 0.37386 0.38211 0.38755 0.39048 0.39547 0.40844 0.41969 0.42630 0.43153 0.43474 0.43920 0.44346 0.44591 0.44870 0.45556 0.47010 0.48633 0.48837 0.49214 0.50401 0.50796 0.50896 0.51724 0.52226 0.52962 0.53164 0.53452 0.53717 0.54439 0.54833 0.55381 0.55447 0.55740 0.56359 0.57077 0.57500 0.58468 0.59448 0.59892 0.60116 0.60554 0.61058 0.61250 0.62001 0.62855 0.63227 0.63780 0.64173 0.64608 0.64773 0.65165 0.65779 0.66648 0.67081 0.67155 0.67487 0.67818 0.68260 0.69123 0.70089 0.70367 0.71787 0.72488 0.73983 0.74771 0.77870 0.78537 0.92473 0.93420 0.93885 0.94508 0.95484 0.95740 0.96594 0.96957 0.97566 0.98690 0.98960 0.99061 0.99824 1.00003 1.00303 1.00441 1.01684 1.01863 1.02455 1.03091 1.03492 1.03689 1.03912 1.04313 1.04649 1.04726 1.05497 1.05868 1.05950 1.06117 1.06558 1.06786 1.06944 1.07435 1.08422 1.08566 1.08668 1.09162 1.09285 1.09616 1.10018 1.10901 1.11046 1.11288 1.12109 1.12706 1.12806 1.13479 1.14239 1.14300 1.14977 1.15111 1.16065 1.16343 1.17162 1.17904 1.18503 1.19387 1.20278 1.21171 1.23123 1.23984 1.24583 1.25203 1.26202 1.26432 1.27147 1.27361 1.28179 1.28460 1.29411 1.29949 1.30823 1.31347 1.32002 1.32103 1.33087 1.33368 1.34176 1.34915 1.35164 1.35773 1.36002 1.36160 1.36456 1.36728 1.37650 1.38027 1.38897 1.39283 1.39997 1.40298 1.41074 1.41375 1.41578 1.42400 1.42873 1.43402 1.44172 1.44894 1.45564 1.45915 1.47120 1.47193 1.47558 1.48154 1.49406 1.49637 1.50682 1.50837 1.51328 1.52384 1.52477 1.52782 1.53226 1.53561 1.53981 1.54608 1.55356 1.55636 1.55850 1.57066 1.57868 1.58214 1.58852 1.59424 1.59977 1.61039 1.61303 1.62343 1.62787 1.63587 1.63958 1.64428 1.65888 1.66476 1.67018 1.67830 1.69376 1.70302 1.70682 1.71979 1.72136 1.73380 1.73391 1.73986 1.75220 1.75400 1.76461 1.76915 1.77313 1.77572 1.77846 1.78340 1.78835 1.79344 1.80234 1.81319 1.82042 1.82956 1.83780 1.84186 1.84593 1.84951 1.85836 1.86895 1.89100 1.91228 2.01140 2.01548 2.02246 2.02506 2.03153 2.03865 2.04050 2.13965 2.15927 2.16917 2.18454 2.19521 2.20598 2.20768 2.21543 2.22642 2.23847 2.25124 2.26147 2.27283 2.27877 2.29242 2.29314 2.30377 2.31923 2.32755 2.33600 2.35310 2.35698 2.36752 2.37249 2.37785 2.38119 2.39559 2.40469 2.41993 2.43272 2.44472 2.45524 2.47836 2.49841 2.50506 2.51543 2.52075 2.52550 2.52621 2.54079 2.54431 2.56214 2.59190 2.62299 2.62716 2.63782 2.64409 2.65251 2.68149 2.68594 2.69164 2.69740 2.71199 2.73079 2.73249 2.74021 2.74434 2.75447 2.75749 2.76576 2.77389 2.77971 2.78801 2.79593 2.80241 2.81370 2.81546 2.82464 2.83335 2.84571 2.84928 2.86915 2.87396 2.88002 2.89492 2.95660 2.98736 3.04770 3.05250 3.05916 3.06641 3.07033 3.07671 3.08021 3.08743 3.09353 3.09666 3.09872 3.10714 3.10819 3.10933 3.11124 3.12113 3.12523 3.12754 3.13016 3.13630 3.13843 3.14434 3.14840 3.15215 3.15407 3.15718 3.16067 3.16240 3.16510 3.17967 3.18604 3.19012 3.19261 3.19596 3.19885 3.20079 3.20811 3.21000 3.21446 3.22635 3.23200 3.25140 3.28751 3.28778 3.29363 3.29590 3.29752 3.29905 3.30094 3.31178 3.31659 3.31927 3.33443 3.33857 3.34333 3.34789 3.35023 3.35978 3.36428 3.36738 3.37404 3.38935 3.41425 3.65756 3.67268 3.69502 3.69983 3.70371 3.71274 3.71836 3.72876 3.73871 3.74379 3.74944 3.75357 3.75518 3.75886 3.76257 3.76708 3.77861 3.79698 3.81062 3.81268 3.83379 3.89093 3.90168 3.90517 3.90759 3.91271 3.91536 3.91756 3.92227 3.92301 3.92592 3.93366 3.93910 3.94071 3.94680 3.96236 3.96586 3.97100 3.98555 3.98843 4.01119 4.07496 5.00170 5.00341 5.00768 5.01025 5.02151 5.02275 5.02665 5.03038 5.03154 5.03787 5.04866 5.05746 5.06002 5.06390 5.07349 5.08451 5.12449 5.13347 5.18720 5.21698 5.25827 5.38031 5.38164 5.38543 5.39117 5.39700 5.40111 5.41574 5.42916 5.43494 5.44724 5.45448 5.45721 5.47639 5.48239 5.49514 5.50701 5.51210 5.52813 5.53765 5.56417 5.57622 5.64675 5.65273 5.66332 5.66630 5.66705 5.66934 5.67239 5.67798 5.68326 5.69202 5.69817 5.70144 5.71058 5.72120 5.72176 5.72861 5.73471 5.74630 5.77083 5.79896 5.84722 49.86931 49.87871 49.88801 49.89717 49.89832 49.90710 49.91277 49.92060 49.92596 49.92935 49.93067 49.94301 49.94518 49.94567 49.95410 49.95615 49.96183 49.96322 49.97590 49.97880 50.00749</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="63">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="63">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="63">-0.841643 0.416261 0.398266 0.346477 0.360876 0.366453 -0.619172 0.343043 -0.735233 0.295111 0.323321 0.417411 -0.658186 0.328451 -0.651809 0.329698 -0.698415 0.349159 -0.753257 0.386095 0.415806 -0.709812 0.369362 0.379825 -0.663470 0.303534 0.392211 -0.867762 0.426949 0.461845 -0.661284 0.342933 0.354002 -0.795512 0.430842 0.307797 -0.710785 0.378488 0.328296 -0.738073 0.406121 0.302408 -0.746578 0.407821 0.308709 -0.768227 0.290978 0.437127 -0.777418 0.331086 0.439487 -0.764777 0.399036 0.307565 -0.668184 0.352422 0.347731 -0.725399 0.289039 0.399161 -0.792874 0.379705 0.396967</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">4.3267 -2.4384 2.0623</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3776</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.5015 -134.8249 -137.3275</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">19.4369 -8.8809 6.7786</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9502 1.7264 -0.7762 19.4369 -8.8809 6.7786</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.9124 -48.9229 40.6915 29.6427 12.6116 63.9904 80.9070 -20.4655 -26.3837 32.9490</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5457.1391 -3443.0337 -3156.5471 407.3602 -263.7430 252.3382 15.0240 -94.5760 62.8165 -1578.0309 -1503.9154 -715.0612 182.3576 -19.0266 49.3814</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="609">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="105">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03</scalar>
                           <formula concise="H 42.0 O 21.0" formalCharge="0">
                              <atomArray count="42.0 21.0" elementType="H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">LAMSABHI</scalar>
                           <scalar dataType="xsd:string">14-Feb-2024</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction 21-agua/ CONF28 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1606.0553869</scalar>
                           <scalar dataType="xsd:string">RMSD=2.349e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.7885748,-1.9589084,0.1306479</scalar>
                           <scalar dataType="xsd:string">Quadrupole=5.6922541,-15.1659974,9.4737433,5.1377333,-6.9422136,5.3282722</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(H42O21)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.6094670717</scalar>
                           <scalar dataType="xsd:string">-2.1264752893</scalar>
                           <scalar dataType="xsd:string">0.0791016073</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.4520886184</scalar>
                           <scalar dataType="xsd:string">-1.8050449965</scalar>
                           <scalar dataType="xsd:string">0.4640480328</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.7751270172</scalar>
                           <scalar dataType="xsd:string">-2.5643777431</scalar>
                           <scalar dataType="xsd:string">-0.7795278348</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.5201208618</scalar>
                           <scalar dataType="xsd:string">-4.2269703295</scalar>
                           <scalar dataType="xsd:string">-1.6364905109</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5686455156</scalar>
                           <scalar dataType="xsd:string">0.8496014834</scalar>
                           <scalar dataType="xsd:string">0.1432023325</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.1014571511</scalar>
                           <scalar dataType="xsd:string">-2.6825457007</scalar>
                           <scalar dataType="xsd:string">0.877044427</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.6304478844</scalar>
                           <scalar dataType="xsd:string">0.8441352542</scalar>
                           <scalar dataType="xsd:string">2.7330615638</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.875813125</scalar>
                           <scalar dataType="xsd:string">1.4293171712</scalar>
                           <scalar dataType="xsd:string">2.5025209939</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5107330606</scalar>
                           <scalar dataType="xsd:string">-0.6774745303</scalar>
                           <scalar dataType="xsd:string">1.3309844361</scalar>
                        </list>
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                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/21H2O/21-agua/gas/CONF2</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
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                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Single Point 21-agua/ CONF28 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="63">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</array>
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                  <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>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1197</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1323</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">105</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2607.6519680956</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">63</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>
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                  <module cmlx:templateRef="l301.dispersion">
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                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0751095049</scalar>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">H42O21</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">0.1790279 0.1304992 0.1251179</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=  1197 RedAO= T EigKep=  4.09D-05  NBF=  1197</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=  1197 1.00D-06 EigRej= -1.00D+00 NBFU=  1197</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=  1286  1286  1286  1286  1286 MxSgAt=    63 MxSgA2=    63.</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">-1606.07242269717</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11609698497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043674287798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11633736576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000240380789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11649646398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159098223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11652066690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024202918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11652157114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000904241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11652164940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11652166517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11652166522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1606.11652167</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">1.600714303076e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.014178911805e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.199771228473e+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=  1412053256 LenY=  1410301604</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">PT14820.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb 14 03:04:03 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-19.14985 -19.14854 -19.14573 -19.14249 -19.13879 -19.13826 -19.13721 -19.13675 -19.13322 -19.13289 -19.13171 -19.12385 -19.12362 -19.12353 -19.12335 -19.11909 -19.11501 -19.11368 -19.10829 -19.10816 -19.10673 -1.04649 -1.04015 -1.03826 -1.03425 -1.03193 -1.03119 -1.02862 -1.02679 -1.02023 -1.01842 -1.01684 -1.01260 -1.00984 -1.00671 -1.00652 -1.00168 -1.00071 -0.99750 -0.99405 -0.99059 -0.98433 -0.57257 -0.56969 -0.55934 -0.55849 -0.55692 -0.55475 -0.54986 -0.54867 -0.54811 -0.54668 -0.54255 -0.53936 -0.53792 -0.53704 -0.53257 -0.53013 -0.52822 -0.52333 -0.52144 -0.52016 -0.50896 -0.46197 -0.45082 -0.44720 -0.44473 -0.44193 -0.43342 -0.42952 -0.42232 -0.41661 -0.41110 -0.40834 -0.40337 -0.40001 -0.39323 -0.39280 -0.38728 -0.38510 -0.37703 -0.37614 -0.37062 -0.35923 -0.34912 -0.34616 -0.34308 -0.34096 -0.33986 -0.33845 -0.33815 -0.33661 -0.33543 -0.33328 -0.33026 -0.32727 -0.32568 -0.32388 -0.32223 -0.32187 -0.31710 -0.31401 -0.30937 -0.30319 -0.29924</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1092">-0.01951 0.00195 0.00853 0.01445 0.02339 0.02708 0.02862 0.05097 0.05746 0.06550 0.07195 0.07527 0.07801 0.08422 0.08819 0.09121 0.09796 0.10075 0.10549 0.10887 0.11225 0.11545 0.12312 0.12626 0.12965 0.13397 0.13594 0.13879 0.14016 0.14499 0.14627 0.15538 0.15825 0.15876 0.16323 0.16395 0.16649 0.17248 0.17427 0.17828 0.18014 0.18066 0.18547 0.18626 0.19036 0.19388 0.19843 0.19981 0.20510 0.20542 0.20680 0.20924 0.21060 0.21469 0.21770 0.21957 0.22438 0.22531 0.22787 0.22926 0.23261 0.23788 0.24082 0.24357 0.24464 0.24705 0.24932 0.25131 0.25172 0.25576 0.25807 0.26073 0.26212 0.26390 0.26602 0.26693 0.26846 0.27192 0.27380 0.27591 0.27718 0.28109 0.28479 0.28655 0.28813 0.29011 0.29111 0.29466 0.29853 0.30061 0.30428 0.30829 0.30993 0.31235 0.31378 0.31807 0.32400 0.33384 0.33830 0.34618 0.35113 0.36188 0.36680 0.36912 0.38099 0.38475 0.39629 0.40925 0.41102 0.41885 0.42023 0.42548 0.42827 0.43268 0.43452 0.43882 0.44663 0.45437 0.45946 0.46294 0.47048 0.47555 0.47991 0.48623 0.48892 0.49465 0.49591 0.50155 0.50263 0.50860 0.51054 0.51414 0.51751 0.52250 0.52740 0.53009 0.53363 0.53623 0.54680 0.55120 0.55344 0.55549 0.56479 0.56959 0.57048 0.57738 0.58092 0.58353 0.58814 0.59424 0.59498 0.59992 0.60716 0.60982 0.61581 0.61657 0.62032 0.62590 0.62891 0.63308 0.63386 0.63853 0.63963 0.64318 0.64785 0.65222 0.65556 0.66200 0.66451 0.67131 0.67189 0.67860 0.68141 0.68454 0.69111 0.69509 0.69824 0.70073 0.70594 0.70967 0.71907 0.72267 0.72697 0.73246 0.73493 0.73690 0.74524 0.75296 0.75537 0.75694 0.76083 0.76798 0.77364 0.77727 0.78463 0.78659 0.78994 0.79594 0.79947 0.80109 0.80627 0.81474 0.81580 0.82089 0.82783 0.83159 0.83418 0.84049 0.84189 0.84450 0.84787 0.85058 0.85610 0.85888 0.86330 0.86564 0.87010 0.87240 0.88039 0.88296 0.88625 0.88815 0.88969 0.89423 0.89898 0.90161 0.90432 0.90924 0.91263 0.91566 0.92098 0.92394 0.92894 0.93074 0.93666 0.94076 0.94212 0.94632 0.95155 0.95278 0.95467 0.95739 0.96017 0.96390 0.97197 0.97553 0.97898 0.98444 0.98504 0.98830 0.99162 0.99512 0.99903 1.00066 1.00580 1.00757 1.01103 1.01377 1.01657 1.02157 1.02479 1.02653 1.02785 1.02925 1.03283 1.04029 1.04145 1.04282 1.04636 1.05009 1.05611 1.06322 1.06497 1.06754 1.06936 1.07143 1.07414 1.07916 1.08352 1.08775 1.08839 1.09127 1.09360 1.09774 1.10308 1.10516 1.10659 1.10985 1.11548 1.11560 1.11817 1.12245 1.12532 1.13121 1.13572 1.14052 1.14368 1.14551 1.14586 1.14846 1.15521 1.15944 1.16501 1.16638 1.16982 1.17319 1.17939 1.17979 1.18271 1.19199 1.19440 1.19860 1.20263 1.20990 1.21158 1.21532 1.21766 1.22035 1.23005 1.23720 1.23988 1.24406 1.25130 1.25269 1.25805 1.26115 1.26473 1.26575 1.27136 1.27996 1.28228 1.29172 1.29843 1.30392 1.30691 1.30914 1.31553 1.31980 1.32739 1.33139 1.33568 1.33846 1.34070 1.34500 1.34955 1.35049 1.35613 1.36239 1.36857 1.37073 1.38107 1.38379 1.38615 1.39573 1.40117 1.40524 1.40747 1.41155 1.41572 1.41939 1.42212 1.42614 1.42775 1.43372 1.43489 1.44859 1.45359 1.45578 1.46069 1.46230 1.46506 1.47928 1.48176 1.48592 1.49259 1.49819 1.50121 1.50585 1.51374 1.51981 1.52284 1.52960 1.53694 1.54196 1.54416 1.54633 1.55546 1.56129 1.56558 1.56786 1.57646 1.58110 1.58271 1.59133 1.59568 1.60298 1.61150 1.61570 1.62721 1.62823 1.63594 1.64480 1.64751 1.64990 1.65713 1.66074 1.67021 1.67715 1.69030 1.69140 1.69958 1.71002 1.71765 1.72572 1.72905 1.73717 1.74690 1.75706 1.76925 1.77817 1.78891 1.79339 1.80013 1.81526 1.83354 1.84407 1.84593 1.85555 1.86475 1.87904 1.88121 1.89154 1.89625 1.91338 1.91818 1.92593 1.94577 1.95909 1.97485 1.98464 1.99398 1.99785 2.00319 2.02657 2.03120 2.05370 2.05851 2.06505 2.07277 2.07909 2.08353 2.09104 2.09621 2.11321 2.11341 2.12594 2.13906 2.14175 2.14205 2.15940 2.17174 2.18095 2.21006 2.22048 2.23839 2.24220 2.24515 2.25338 2.26541 2.27205 2.28121 2.29761 2.30091 2.31027 2.32517 2.32836 2.34292 2.36471 2.37827 2.40344 2.40532 2.42983 2.45345 2.70480 2.72425 2.72949 2.74013 2.74554 2.74857 2.76084 2.76837 2.76949 2.77467 2.78439 2.78875 2.79881 2.80488 2.80860 2.81347 2.82249 2.82772 2.83580 2.84236 2.85563 2.85801 2.87355 2.88313 2.89986 2.90396 2.90878 2.91992 2.92621 2.94258 2.96019 2.97125 3.00099 3.00501 3.01517 3.01637 3.03342 3.05568 3.07022 3.08365 3.12147 3.13284 3.14129 3.14409 3.15200 3.15503 3.17270 3.18604 3.19263 3.19826 3.20008 3.20854 3.22091 3.22221 3.22534 3.23133 3.23676 3.24990 3.25071 3.25408 3.26274 3.26751 3.27669 3.28216 3.28413 3.29494 3.30217 3.30774 3.32190 3.32894 3.33593 3.33739 3.33891 3.34734 3.35287 3.35425 3.35772 3.35990 3.36688 3.37305 3.37701 3.38332 3.38796 3.38891 3.39552 3.40027 3.40329 3.40608 3.40988 3.41482 3.42276 3.42662 3.42904 3.43706 3.44126 3.44426 3.44541 3.44713 3.45006 3.45552 3.46170 3.46654 3.47166 3.47361 3.47686 3.48414 3.48720 3.49550 3.49692 3.49854 3.49996 3.50668 3.50862 3.51569 3.51923 3.52105 3.52424 3.52564 3.53328 3.53980 3.54542 3.55062 3.55526 3.55931 3.56023 3.56731 3.57238 3.57495 3.58234 3.58330 3.58922 3.59480 3.60280 3.61365 3.61966 3.62479 3.63178 3.64288 3.65983 3.67517 3.67794 3.69576 3.70586 3.73346 3.74375 3.74820 3.76951 3.80130 3.80455 3.81217 3.81837 3.82812 3.83213 3.83827 3.86589 3.87583 3.88659 3.90236 3.92304 3.92937 3.95702 3.95946 3.97088 3.98317 3.98743 3.99822 4.00293 4.01857 4.02384 4.02849 4.03212 4.04359 4.04798 4.06101 4.08147 4.09600 4.10323 4.11247 4.11785 4.12663 4.13311 4.14724 4.15372 4.15837 4.16218 4.16856 4.16927 4.17750 4.19071 4.19248 4.19982 4.20357 4.20897 4.21280 4.21450 4.22408 4.23604 4.24094 4.24764 4.25514 4.26530 4.27581 4.28466 4.28972 4.29394 4.29616 4.29925 4.31120 4.32233 4.32739 4.33249 4.34510 4.34528 4.34937 4.35303 4.36550 4.36911 4.37735 4.38125 4.38959 4.40655 4.41196 4.41412 4.41804 4.42383 4.43297 4.45271 4.45837 4.47938 4.51138 4.54083 4.62952 4.63664 4.63812 4.64355 4.64829 4.65148 4.65992 4.69609 4.70230 4.71316 4.72062 4.72161 4.73199 4.73926 4.74376 4.75834 4.76400 4.78110 4.80526 4.80668 4.82398 4.84399 4.84544 4.85295 4.85821 4.86206 4.86970 4.87340 4.88273 4.88615 4.89306 4.89544 4.89992 4.90588 4.91236 4.92409 4.93453 4.93609 4.94930 4.95782 4.96444 5.00437 5.03329 5.04340 5.07594 5.08600 5.09467 5.10158 5.10850 5.11668 5.12699 5.13079 5.13359 5.14694 5.15338 5.15534 5.16053 5.16348 5.16590 5.17316 5.17426 5.18008 5.18472 5.19037 5.19328 5.19912 5.21065 5.22032 5.22377 5.22599 5.23155 5.23511 5.23635 5.24268 5.24933 5.25274 5.25421 5.25959 5.26030 5.26494 5.27009 5.27541 5.28845 5.29030 5.29441 5.29768 5.30168 5.30570 5.30858 5.31273 5.31853 5.32272 5.32486 5.33136 5.33897 5.34179 5.34391 5.34783 5.35906 5.36114 5.36405 5.36690 5.36916 5.37644 5.37845 5.38312 5.38717 5.39530 5.40059 5.40379 5.40728 5.41410 5.42039 5.42142 5.42757 5.43710 5.44214 5.45004 5.45199 5.45684 5.46478 5.46878 5.46970 5.47403 5.47823 5.48290 5.48556 5.48734 5.49134 5.49620 5.49850 5.50097 5.50825 5.51267 5.52116 5.52937 5.52968 5.53392 5.53777 5.53865 5.54341 5.54689 5.55354 5.55719 5.55917 5.56094 5.56587 5.56864 5.57532 5.57688 5.58164 5.58526 5.58723 5.59279 5.59542 5.59895 5.60123 5.60545 5.60844 5.61029 5.61688 5.62034 5.62479 5.63007 5.63346 5.63501 5.64189 5.64937 5.65582 5.66426 5.66902 5.68166 5.68679 5.69205 5.70042 5.70552 5.70609 5.72062 5.72306 5.72651 5.73347 5.73508 5.75302 5.75619 5.76191 5.76969 5.77243 5.79125 5.80183 5.80251 5.81279 5.81600 5.82165 5.84732 5.85417 5.85680 5.86987 5.87777 5.88774 5.89517 5.90683 5.91264 5.91612 5.93015 5.94727 5.95239 5.95806 5.97854 5.99426 6.02816 6.90854 6.91129 6.91381 6.92564 6.93635 6.94774 6.95048 6.97518 6.97762 6.98960 6.99571 7.00183 7.00375 7.00745 7.01117 7.01443 7.01620 7.02540 7.03201 7.03437 7.04016 7.04759 7.05108 7.05508 7.05741 7.06895 7.07242 7.07874 7.08435 7.09002 7.09489 7.09863 7.10635 7.11354 7.12604 7.13826 7.14140 7.14312 7.14467 7.15834 7.17650 7.21672 14.34031 14.35038 14.35945 14.36849 14.37202 14.37756 14.37922 14.38088 14.38269 14.38622 14.38627 14.39099 14.39337 14.39393 14.39762 14.39929 14.40428 14.40723 14.40795 14.40860 14.40985 14.41386 14.41845 14.41995 14.42132 14.42289 14.42372 14.42717 14.43023 14.43209 14.43539 14.43730 14.44100 14.44434 14.45049 14.45269 14.45911 14.46288 14.46454 14.46583 14.46884 14.47117 14.47279 14.47344 14.47691 14.47846 14.47953 14.48442 14.49221 14.49519 14.49847 14.50099 14.50698 14.50834 14.51462 14.52329 14.53224 14.53846 14.54435 14.56334 14.56799 14.58121 14.60074 14.65674 14.65829 14.66114 14.66221 14.66454 14.66916 14.67756 14.67955 14.68233 14.68564 14.69220 14.69610 14.70968 14.71683 14.72107 14.72293 14.72639 14.75174 14.75921 14.78375 14.79104 15.02335 15.02794 15.03063 15.03393 15.03537 15.03613 15.04213 15.05664 15.05947 15.06585 15.06770 15.06822 15.07087 15.07509 15.08739 15.08977 15.09552 15.09723 15.10183 15.10773 15.15284 50.00723 50.00879 50.01925 50.02461 50.02514 50.03637 50.03909 50.04957 50.05685 50.05923 50.06786 50.06925 50.07449 50.08030 50.08567 50.09120 50.09525 50.10223 50.11501 50.12057 50.15782</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="63">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>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1066</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.4999 -8.4551 6.5498</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5758 1.4661 -0.8904 18.4999 -8.4551 6.5498</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.4660 -46.4504 39.0044 28.2289 11.2528 59.5998 76.8402 -20.1149 -25.3347 31.4447</array>
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               <property dictRef="cc:occupiedorbs">
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                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-HAMILTON03</scalar>
                           <formula concise="H 42.0 O 21.0" formalCharge="0">
                              <atomArray count="42.0 21.0" elementType="H O"/>
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                           <scalar dataType="xsd:string" dictRef="cc:jobname">LAMSABHI</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:title">Single Point 21-agua/ CONF28 gas</scalar>
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                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
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                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1606.1165217</scalar>
                           <scalar dataType="xsd:string">RMSD=6.812e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.7138805,-1.873155,0.1345942</scalar>
                           <scalar dataType="xsd:string">Quadrupole=5.4101363,-14.3619875,8.9518512,4.8154317,-6.6830112,5.2560563</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(H42O21)]</scalar>
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