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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-BELVIS14</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">APULGAR</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization Phenothrin_RR CONF32 water</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Oct-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">52</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">52</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">94</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">94</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">728</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">150</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H26O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H26O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
            </parameterList>
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                        z3="1.96768"/>
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                        z3="-1.11545"/>
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                        id="a37"
                        x3="-3.83413"
                        y3="2.24666"
                        z3="-2.1838"/>
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                        id="a38"
                        x3="-3.78242"
                        y3="3.34785"
                        z3="-0.80473"/>
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                        id="a39"
                        x3="-3.55909"
                        y3="0.62371"
                        z3="1.80703"/>
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                        id="a40"
                        x3="-5.12231"
                        y3="1.2033"
                        z3="1.24788"/>
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                        x3="-3.84471"
                        y3="2.34933"
                        z3="1.57786"/>
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                        x3="2.53767"
                        y3="-3.32777"
                        z3="-1.63003"/>
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                        y3="-3.61845"
                        z3="0.0614"/>
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                        id="a44"
                        x3="1.49296"
                        y3="-0.21373"
                        z3="-1.19362"/>
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                        id="a45"
                        x3="4.45843"
                        y3="-2.7822"
                        z3="0.5484"/>
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                        x3="5.78022"
                        y3="-0.80114"
                        z3="1.17967"/>
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                        id="a47"
                        x3="4.92313"
                        y3="1.47648"
                        z3="0.71048"/>
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                        x3="1.33455"
                        y3="3.87454"
                        z3="-1.61617"/>
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                        x3="1.31098"
                        y3="0.98687"
                        z3="1.56211"/>
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                        z3="-0.84756"/>
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                        x3="-0.86204"
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                        z3="2.30664"/>
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                        id="a52"
                        x3="-1.96059"
                        y3="3.71053"
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               </atomArray>
               <bondArray/>
               <formula concise="C23H26O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</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=1/23C.3O.26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;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/rA:52nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7549,-2.5992,-1.0875;.2464,-2.1689,1.0468;2.6996,2.0082,-.53;-2.7115,-2.2,-.049;-2.2311,-.7851,.0341;-1.3827,-1.8178,-.6799;-3.8136,-2.5385,-1.0224;-2.7629,-3.0227,1.2135;-2.831,.3155,-.7566;-.0793,-2.2051,-.1181;-3.6171,1.2781,-.2661;-4.1399,2.3722,-1.1455;-4.0439,1.3579,1.1667;2.106,-2.875,-.7371;2.8779,-1.6414,-.3527;2.4211,-.3673,-.6567;4.0939,-1.7907,.3092;3.1531,.7403,-.2513;4.8354,-.6769,.6679;4.3626,.6025,.4056;1.461,2.3858,-.0777;.8487,3.4326,-.7556;.8456,1.803,1.025;-.3785,3.9075,-.3172;-.3858,2.2868,1.4467;-1.0023,3.3392,.7849;-1.8566,-.5053,1.0149;-1.3992,-1.7688,-1.7631;-3.7981,-3.603,-1.2634;-3.7333,-1.9858,-1.9581;-4.7886,-2.3127,-.5856;-3.7585,-2.9445,1.6542;-2.0501,-2.6973,1.9677;-2.5793,-4.0782,1.0045;-2.6021,.3324,-1.8183;-5.2314,2.4163,-1.1155;-3.8341,2.2467,-2.1838;-3.7824,3.3479,-.8047;-3.5591,.6237,1.807;-5.1223,1.2033,1.2479;-3.8447,2.3493,1.5779;2.5377,-3.3278,-1.63;2.1582,-3.6185,.0614;1.493,-.2137,-1.1936;4.4584,-2.7822,.5484;5.7802,-.8011,1.1797;4.9231,1.4765,.7105;1.3345,3.8745,-1.6162;1.311,.9869,1.5621;-.8508,4.7239,-.8476;-.862,1.8336,2.3066;-1.9606,3.7105,1.1224;</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/apulgar/opt-b3lyp-pople.com-6499488/Gau-1996284.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499488/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization Phenothrin_RR CONF32 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
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                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">10 14 10 18 21 5 6 7 8 6 9 27 10 28 29 30 31 32 33 34 11 35 12 13 36 37 38 39 40 41 15 42 43 16 17 18 44 19 45 20 20 46 47 22 23 24 48 25 49 26 50 26 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.3383 1.4228 1.2101 1.3751 1.3716 1.4965 1.5198 1.5088 1.5078 1.5153 1.482 1.0866 1.4712 1.0844 1.0915 1.0897 1.092 1.0916 1.0875 1.0916 1.3361 1.0862 1.4978 1.4972 1.0929 1.0897 1.0935 1.0881 1.0925 1.0917 1.5052 1.0903 1.0922 1.3873 1.3925 1.3881 1.0832 1.3853 1.0831 1.3832 1.3891 1.0816 1.0821 1.3893 1.3908 1.387 1.0826 1.3886 1.0822 1.3881 1.0821 1.3877 1.0825 1.0817</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">10 18 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 29 29 30 4 4 4 32 32 33 5 5 11 1 1 2 9 9 12 11 11 11 36 36 37 11 11 11 39 39 40 1 1 1 15 15 42 14 14 16 15 15 18 15 15 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 21 7 8 7 8 8 9 27 9 27 27 10 28 10 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 35 35 2 6 6 12 13 13 36 37 38 37 38 38 39 40 41 40 41 41 15 42 43 42 43 43 16 17 17 18 44 44 19 45 45 16 20 20 20 46 46 19 47 47 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">118.0736 119.0027 118.8414 118.706 115.2911 120.9707 113.1338 122.8619 113.84 118.775 114.0705 115.4601 123.3532 114.3752 119.704 115.5548 114.007 110.5454 112.7309 110.3522 107.6915 107.6156 107.714 109.2675 113.2734 111.1919 107.2416 107.4561 108.1762 125.2638 116.5955 118.1401 122.5716 110.6778 126.7406 121.069 123.8785 115.0524 111.2186 112.1691 110.7741 108.1234 106.3769 107.9386 113.5931 110.1811 110.905 107.494 108.0491 106.2974 113.0162 104.7587 110.9426 110.2681 110.284 107.2899 121.8661 118.7739 119.3531 119.6804 121.3964 118.9168 120.2875 119.8022 119.9096 120.1727 118.4513 121.3547 120.6254 119.8526 119.5039 118.6262 120.4201 120.9532 116.3963 123.0686 120.4997 119.5876 119.8435 120.5677 119.1572 121.281 119.5604 120.5564 119.3182 120.1242 120.888 119.0489 120.0626 119.3072 120.3494 120.3431</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">14 14 10 10 10 21 21 18 18 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 27 27 4 4 6 6 27 27 4 4 5 5 28 28 5 5 35 35 9 9 9 13 13 13 9 9 9 12 12 12 1 1 42 42 43 43 14 14 17 17 14 14 16 16 15 15 44 44 15 15 45 45 3 3 16 16 17 17 46 46 3 3 23 23 3 3 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">10 10 14 14 14 18 18 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">2 6 15 42 43 16 20 22 23 9 27 9 27 10 28 10 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 28 10 28 11 35 11 35 11 35 1 2 1 2 1 2 12 13 12 13 36 37 38 36 37 38 39 40 41 39 40 41 16 17 16 17 16 17 18 44 18 44 19 45 19 45 3 20 3 20 20 46 20 46 19 47 19 47 18 47 18 47 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-5.4227 173.4976 -69.0326 170.8926 55.4309 57.7072 -123.9489 -157.4231 24.7351 2.766 150.4346 -141.6178 6.0508 -142.5399 3.8651 -0.3203 146.0847 157.9845 37.3954 -83.086 89.4076 -31.1815 -151.663 -55.7566 -176.3458 63.1728 93.0549 -26.4273 -148.4978 163.7849 44.3026 -77.7678 -53.2535 -172.7357 65.1938 133.0102 -9.3594 -8.4777 -150.8473 106.9028 -73.3763 178.7361 -1.543 -40.2909 139.4301 137.6488 -43.4867 -151.7809 27.0836 -8.8658 169.9987 178.1002 -1.9921 -1.6168 178.2909 123.4403 2.2072 -118.4753 -56.4751 -177.7082 61.6093 6.9151 -113.7494 128.8353 -173.1722 66.1633 -51.252 -16.0564 164.9016 100.8108 -78.2312 -140.8785 40.0795 178.4042 -0.6702 -2.5592 178.3664 179.4801 -0.8194 0.4136 -179.8859 -179.0415 2.6636 0.0559 -178.2391 1.708 -179.848 -177.9922 0.4519 -178.8806 1.3715 -0.5571 179.695 -1.6299 178.1165 179.9206 -0.3329 -177.1525 2.4608 0.7485 -179.6382 177.3054 -2.2619 -0.451 179.9818 -0.4981 179.9123 179.8915 0.3019 -0.1002 -179.8413 179.4746 -0.2665 -0.0446 -179.8369 179.5417 -0.2506 0.3465 -179.8612 -179.915 -0.1227</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">754</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">728</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1144</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">754</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2362.9281883078</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 728 RedAO= T EigKep= 1.05D-06 NBF= 728</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 727 1.00D-06 EigRej= 8.48D-07 NBFU= 727</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 32 out of a maximum of 277</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="150">0.00136 0.00213 0.00273 0.00472 0.00520 0.00667 0.00729 0.00980 0.01495 0.01647 0.01876 0.01975 0.02054 0.02141 0.02164 0.02169 0.02228 0.02228 0.02234 0.02239 0.02246 0.02252 0.02255 0.02259 0.02264 0.02277 0.02281 0.02298 0.02394 0.02464 0.02508 0.02587 0.02987 0.03346 0.03772 0.04465 0.04975 0.05573 0.05590 0.05882 0.05924 0.06430 0.06887 0.06982 0.07076 0.07386 0.07464 0.09095 0.09611 0.10962 0.11210 0.12021 0.12443 0.15131 0.15767 0.15834 0.15950 0.15970 0.15987 0.15990 0.15997 0.15999 0.16001 0.16001 0.16004 0.16011 0.16012 0.16019 0.16036 0.16050 0.16060 0.16088 0.16091 0.16122 0.16238 0.16315 0.17622 0.18103 0.21005 0.21988 0.22105 0.22196 0.22524 0.22762 0.23429 0.23481 0.24048 0.24402 0.24739 0.24882 0.25020 0.25923 0.26128 0.26514 0.27989 0.30894 0.31378 0.31686 0.31952 0.32820 0.33089 0.34119 0.34399 0.34500 0.34520 0.34565 0.34597 0.34621 0.34631 0.34658 0.34780 0.34828 0.34873 0.34993 0.35063 0.35136 0.35275 0.35307 0.35400 0.35515 0.35631 0.35660 0.35686 0.35722 0.35741 0.35774 0.35780 0.35897 0.36342 0.37327 0.40298 0.42954 0.43333 0.43457 0.43750 0.47222 0.47424 0.47607 0.47679 0.47848 0.47948 0.48472 0.49454 0.50363 0.55955 0.56640 0.64062 0.71536 1.00947 6.31602</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.73515244e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="267">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 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 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</array>
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                  </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">0.000134 0.000015 0.000974 0.000284</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.307715e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">10 14 10 18 21 5 6 7 8 6 9 27 10 28 29 30 31 32 33 34 11 35 12 13 36 37 38 39 40 41 15 42 43 16 17 18 44 19 45 20 20 46 47 22 23 24 48 25 49 26 50 26 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.3588 1.4463 1.2188 1.3929 1.3942 1.5105 1.5381 1.5167 1.5155 1.5303 1.4826 1.0844 1.4714 1.0829 1.0943 1.0908 1.095 1.0946 1.0897 1.095 1.3418 1.0872 1.507 1.5054 1.0966 1.0925 1.0963 1.0899 1.0966 1.0958 1.5119 1.0905 1.0914 1.3919 1.3996 1.3933 1.0819 1.3928 1.0847 1.3896 1.3957 1.084 1.0831 1.3921 1.3955 1.3949 1.0835 1.3932 1.0825 1.3948 1.0842 1.3954 1.0834 1.0828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">10 18 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 29 29 30 4 4 4 32 32 33 5 5 11 1 1 2 9 9 12 11 11 11 36 36 37 11 11 11 39 39 40 1 1 1 15 15 42 14 14 16 15 15 18 15 15 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 21 7 8 7 8 8 9 27 9 27 27 10 28 10 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 35 35 2 6 6 12 13 13 36 37 38 37 38 38 39 40 41 40 41 41 15 42 43 42 43 43 16 17 17 18 44 44 19 45 45 16 20 20 20 46 46 19 47 47 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">117.5565 119.0247 119.7734 118.2052 115.6908 119.9408 113.2576 122.6338 113.4782 118.9892 113.1031 116.1918 121.2468 114.8346 120.3319 116.7466 113.9897 110.0675 112.6144 109.9358 108.1092 107.8688 108.1036 109.2514 112.4658 110.6638 108.1318 107.8122 108.3764 126.6137 115.6448 117.7375 122.41 110.7617 126.8268 120.8725 124.7925 114.3344 110.6636 112.1315 110.6432 108.382 106.4952 108.3223 113.6329 109.9329 110.2791 107.9491 108.2946 106.4733 113.3091 104.0439 109.4888 110.7037 110.4653 108.5672 121.4338 118.9448 119.6206 119.5743 120.8674 119.5336 120.0684 119.79 120.1395 121.0323 117.525 121.4005 120.6106 119.8794 119.4948 118.6691 119.7456 121.5815 116.6576 122.2385 121.0378 119.288 119.3573 121.3547 119.0319 120.4154 120.5497 120.4097 119.3981 120.1896 120.6566 119.2395 120.1038 119.572 120.3012 120.1251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">14 14 10 10 10 21 21 18 18 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 27 27 4 4 6 6 27 27 4 4 5 5 28 28 5 5 35 35 9 9 9 13 13 13 9 9 9 12 12 12 1 1 42 42 43 43 14 14 17 17 14 14 16 16 15 15 44 44 15 15 45 45 3 3 16 16 17 17 46 46 3 3 23 23 3 3 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">10 10 14 14 14 18 18 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">2 6 15 42 43 16 20 22 23 9 27 9 27 10 28 10 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 28 10 28 11 35 11 35 11 35 1 2 1 2 1 2 12 13 12 13 36 37 38 36 37 38 39 40 41 39 40 41 16 17 16 17 16 17 18 44 18 44 19 45 19 45 3 20 3 20 20 46 20 46 19 47 19 47 18 47 18 47 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-0.7706 179.6381 -74.5802 165.1157 49.2222 43.6311 -138.7011 -147.1115 35.8179 3.147 151.3121 -142.2423 5.9229 -139.9852 3.6069 1.528 145.1201 157.4817 36.7744 -83.8335 88.526 -32.1812 -152.7891 -55.5312 -176.2384 63.1537 90.8905 -29.1839 -150.5538 160.9646 40.8901 -80.4798 -56.6551 -176.7296 61.9005 136.1932 -9.1289 -5.5237 -150.8458 126.9459 -52.3081 -161.0023 19.7437 -20.4273 160.3187 127.8835 -51.6854 -162.2017 18.2294 -15.9899 164.4412 -179.8411 -0.133 -0.6009 179.1072 120.7608 -0.3853 -121.4408 -58.9761 179.8778 58.8223 2.3068 -118.7912 124.1073 -177.9681 60.9338 -56.1676 -11.2733 169.0542 105.1699 -74.5025 -134.5401 45.7875 178.117 -0.065 -2.2127 179.6052 179.9272 -0.597 0.2487 179.7245 -179.849 2.5742 -1.6424 -179.2193 1.4279 -179.9955 -178.046 0.5306 -178.5683 2.1329 -0.9096 179.7916 -1.098 178.1874 -179.6801 -0.3947 -177.136 2.931 -0.0279 -179.9608 177.4944 -3.1273 0.55 179.9284 -0.4611 -179.8733 179.4705 0.0583 -0.592 179.2724 -179.9694 -0.1051 0.4191 -179.1049 179.8266 0.3026 0.1141 179.6389 -179.7491</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0593486234</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H26O3</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="1.03633"
                                 y3="-2.549345"
                                 z3="-1.008993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.527067"
                                 y3="-2.102269"
                                 z3="1.1217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.602683"
                                 y3="2.215899"
                                 z3="-0.609677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.434758"
                                 y3="-2.406793"
                                 z3="0.079737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.071537"
                                 y3="-0.955503"
                                 z3="0.116333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.151922"
                                 y3="-1.934776"
                                 z3="-0.584675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.520035"
                                 y3="-2.861867"
                                 z3="-0.864499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.398536"
                                 y3="-3.195034"
                                 z3="1.364573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.77232"
                                 y3="0.069522"
                                 z3="-0.692794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.187499"
                                 y3="-2.19792"
                                 z3="-0.035812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.627459"
                                 y3="0.977797"
                                 z3="-0.214415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.252237"
                                 y3="2.000092"
                                 z3="-1.11335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.037164"
                                 y3="1.06258"
                                 z3="1.223095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.410799"
                                 y3="-2.703448"
                                 z3="-0.675284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.084174"
                                 y3="-1.400291"
                                 z3="-0.337889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.519105"
                                 y3="-0.176982"
                                 z3="-0.667723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.318421"
                                 y3="-1.430616"
                                 z3="0.306097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.163447"
                                 y3="0.997849"
                                 z3="-0.305246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.970979"
                                 y3="-0.250123"
                                 z3="0.62169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.390165"
                                 y3="0.978339"
                                 z3="0.333569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.344268"
                                 y3="2.50325"
                                 z3="-0.145797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.637238"
                                 y3="3.476722"
                                 z3="-0.840522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.796128"
                                 y3="1.903178"
                                 z3="0.982821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.61797"
                                 y3="3.861573"
                                 z3="-0.393311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.464311"
                                 y3="2.295964"
                                 z3="1.413196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.175689"
                                 y3="3.27522"
                                 z3="0.734517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.706277"
                                 y3="-0.618427"
                                 z3="1.082568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.189159"
                                 y3="-1.917859"
                                 z3="-1.668309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.420555"
                                 y3="-3.927821"
                                 z3="-1.077209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.500177"
                                 y3="-2.331038"
                                 z3="-1.816006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.503571"
                                 y3="-2.704596"
                                 z3="-0.416742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.390285"
                                 y3="-3.186388"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.70351"
                                 y3="-2.791182"
                                 z3="2.09698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.131782"
                                 y3="-4.237428"
                                 z3="1.180628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.562059"
                                 y3="0.07518"
                                 z3="-1.758419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.343129"
                                 y3="1.955287"
                                 z3="-1.065175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.95328"
                                 y3="1.870869"
                                 z3="-2.153197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.971267"
                                 y3="3.010992"
                                 z3="-0.805262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.483608"
                                 y3="0.388995"
                                 z3="1.87418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.097769"
                                 y3="0.822403"
                                 z3="1.327503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.914122"
                                 y3="2.078229"
                                 z3="1.603952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.864492"
                                 y3="-3.144195"
                                 z3="-1.563307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.536503"
                                 y3="-3.417267"
                                 z3="0.141759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.57331"
                                 y3="-0.11531"
                                 z3="-1.192049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.767144"
                                 y3="-2.381744"
                                 z3="0.565321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.930599"
                                 y3="-0.281929"
                                 z3="1.11975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.881373"
                                 y3="1.903578"
                                 z3="0.604971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.07164"
                                 y3="3.932658"
                                 z3="-1.721112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.335529"
                                 y3="1.143446"
                                 z3="1.533316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.16422"
                                 y3="4.6212"
                                 z3="-0.93692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.888159"
                                 y3="1.829622"
                                 z3="2.293302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.155995"
                                 y3="3.576048"
                                 z3="1.078828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H26O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/23C.3O.26H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;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/rA:52nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0363,-2.5493,-1.009;.5271,-2.1023,1.1217;2.6027,2.2159,-.6097;-2.4348,-2.4068,.0797;-2.0715,-.9555,.1163;-1.1519,-1.9348,-.5847;-3.52,-2.8619,-.8645;-2.3985,-3.195,1.3646;-2.7723,.0695,-.6928;.1875,-2.1979,-.0358;-3.6275,.9778,-.2144;-4.2522,2.0001,-1.1134;-4.0372,1.0626,1.2231;2.4108,-2.7034,-.6753;3.0842,-1.4003,-.3379;2.5191,-.177,-.6677;4.3184,-1.4306,.3061;3.1634,.9978,-.3052;4.971,-.2501,.6217;4.3902,.9783,.3336;1.3443,2.5032,-.1458;.6372,3.4767,-.8405;.7961,1.9032,.9828;-.618,3.8616,-.3933;-.4643,2.296,1.4132;-1.1757,3.2752,.7345;-1.7063,-.6184,1.0826;-1.1892,-1.9179,-1.6683;-3.4206,-3.9278,-1.0772;-3.5002,-2.331,-1.816;-4.5036,-2.7046,-.4167;-3.3903,-3.1864,1.8205;-1.7035,-2.7912,2.097;-2.1318,-4.2374,1.1806;-2.5621,.0752,-1.7584;-5.3431,1.9553,-1.0652;-3.9533,1.8709,-2.1532;-3.9713,3.011,-.8053;-3.4836,.389,1.8742;-5.0978,.8224,1.3275;-3.9141,2.0782,1.604;2.8645,-3.1442,-1.5633;2.5365,-3.4173,.1418;1.5733,-.1153,-1.192;4.7671,-2.3817,.5653;5.9306,-.2819,1.1198;4.8814,1.9036,.605;1.0716,3.9327,-1.7211;1.3355,1.1434,1.5333;-1.1642,4.6212,-.9369;-.8882,1.8296,2.2933;-2.156,3.576,1.0788;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2597636 0.1755284 0.1165378</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-19.17640 -19.16998 -19.11901 -10.30996 -10.24054 -10.23900 -10.23188 -10.19328 -10.19200 -10.18337 -10.17988 -10.17874 -10.17669 -10.17507 -10.17506 -10.17481 -10.17371 -10.17332 -10.17259 -10.17156 -10.16745 -10.15601 -10.15360 -10.15250 -10.15240 -10.15234 -1.12542 -1.09531 -1.03483 -0.88938 -0.87558 -0.86005 -0.80771 -0.79382 -0.76882 -0.75444 -0.74643 -0.73581 -0.72472 -0.69355 -0.68835 -0.68491 -0.64945 -0.64044 -0.61702 -0.60604 -0.58794 -0.56582 -0.55610 -0.54992 -0.53542 -0.51365 -0.50185 -0.49347 -0.49149 -0.48270 -0.47988 -0.47363 -0.46427 -0.45769 -0.44658 -0.44213 -0.44039 -0.43396 -0.42803 -0.42705 -0.42011 -0.41328 -0.40855 -0.40382 -0.39712 -0.39067 -0.38287 -0.37877 -0.37618 -0.37296 -0.36912 -0.36394 -0.36335 -0.36079 -0.35738 -0.35076 -0.34589 -0.33377 -0.33009 -0.31979 -0.30395 -0.29687 -0.28387 -0.26725 -0.25999 -0.25439 -0.23267 -0.22614</array>
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23.91374 23.96558 23.97173 23.98144 23.99152 23.99543 23.99992 24.01330 24.02050 24.03618 24.10065 24.10634 24.11887 24.12777 24.21650 24.22513 24.30344 49.93890 49.99226 50.04358</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1248 -1.4451 -1.1510</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8157</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.0980 -149.4490 -156.6950</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.3052 1.1159 3.1868</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.3160 -2.0350 -9.2810 -11.3052 1.1159 3.1868</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.0911 -43.6522 -11.2988 -7.5397 -29.9694 35.6030 -11.7604 3.9349 -26.1355 6.0786</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6954.4684 -4654.2027 -881.9788 -145.4535 133.6630 -159.5415 -77.7324 -15.2486 0.8291 -1879.6729 -1399.3772 -956.0438 31.1302 -15.0583 -4.7193</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">C23H26O3</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="0.849169"
                                 y3="-2.418463"
                                 z3="-1.036124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.297823"
                                 y3="-2.024432"
                                 z3="1.119748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.96725"
                                 y3="2.139004"
                                 z3="-0.407422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.620905"
                                 y3="-2.39797"
                                 z3="-0.076394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.35695"
                                 y3="-0.934912"
                                 z3="0.190685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.341408"
                                 y3="-1.74136"
                                 z3="-0.621886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.648521"
                                 y3="-2.800203"
                                 z3="-1.11691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.537726"
                                 y3="-3.364936"
                                 z3="1.087551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.114451"
                                 y3="0.149408"
                                 z3="-0.478972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.020394"
                                 y3="-2.057762"
                                 z3="-0.056335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.756583"
                                 y3="1.164457"
                                 z3="0.119213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.493043"
                                 y3="2.198981"
                                 z3="-0.692222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.822697"
                                 y3="1.381098"
                                 z3="1.607477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.199648"
                                 y3="-2.754181"
                                 z3="-0.641901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.033547"
                                 y3="-1.547342"
                                 z3="-0.276011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.595752"
                                 y3="-0.253795"
                                 z3="-0.545357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.274627"
                                 y3="-1.743285"
                                 z3="0.340571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.377507"
                                 y3="0.831821"
                                 z3="-0.156025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.062713"
                                 y3="-0.648197"
                                 z3="0.686295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.614624"
                                 y3="0.652511"
                                 z3="0.450845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.638359"
                                 y3="2.488263"
                                 z3="-0.170866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.085728"
                                 y3="3.449238"
                                 z3="-1.012949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.906527"
                                 y3="1.955929"
                                 z3="0.891411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.220634"
                                 y3="3.883596"
                                 z3="-0.788069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.400801"
                                 y3="2.391287"
                                 z3="1.09711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.969494"
                                 y3="3.354503"
                                 z3="0.262941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.027352"
                                 y3="-0.73332"
                                 z3="1.203885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.334525"
                                 y3="-1.578785"
                                 z3="-1.692469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.445949"
                                 y3="-3.815364"
                                 z3="-1.471895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.654028"
                                 y3="-2.133812"
                                 z3="-1.980497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.650243"
                                 y3="-2.792502"
                                 z3="-0.674802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.526096"
                                 y3="-3.461386"
                                 z3="1.547965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.83731"
                                 y3="-3.034551"
                                 z3="1.854132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.230035"
                                 y3="-4.357974"
                                 z3="0.743698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.153254"
                                 y3="0.095465"
                                 z3="-1.564131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.554237"
                                 y3="2.22328"
                                 z3="-0.416796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.419953"
                                 y3="2.008714"
                                 z3="-1.765494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.096478"
                                 y3="3.201276"
                                 z3="-0.492102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.257479"
                                 y3="0.646901"
                                 z3="2.181412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.865441"
                                 y3="1.343664"
                                 z3="1.944752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.449125"
                                 y3="2.379019"
                                 z3="1.862962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.613151"
                                 y3="-3.257772"
                                 z3="-1.51637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.171289"
                                 y3="-3.463851"
                                 z3="0.186755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.642758"
                                 y3="-0.079301"
                                 z3="-1.026963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.616485"
                                 y3="-2.749912"
                                 z3="0.555791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.023465"
                                 y3="-0.803496"
                                 z3="1.16366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.2017"
                                 y3="1.515732"
                                 z3="0.739644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.67825"
                                 y3="3.843622"
                                 z3="-1.829918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.345823"
                                 y3="1.20824"
                                 z3="1.539298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.653503"
                                 y3="4.630411"
                                 z3="-1.444027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.976067"
                                 y3="1.971542"
                                 z3="1.913596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.988327"
                                 y3="3.682398"
                                 z3="0.427088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H26O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/23C.3O.26H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;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/rA:52nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8492,-2.4185,-1.0361;.2978,-2.0244,1.1197;2.9672,2.139,-.4074;-2.6209,-2.398,-.0764;-2.3569,-.9349,.1907;-1.3414,-1.7414,-.6219;-3.6485,-2.8002,-1.1169;-2.5377,-3.3649,1.0876;-3.1145,.1494,-.479;-.0204,-2.0578,-.0563;-3.7566,1.1645,.1192;-4.493,2.199,-.6922;-3.8227,1.3811,1.6075;2.1996,-2.7542,-.6419;3.0335,-1.5473,-.276;2.5958,-.2538,-.5454;4.2746,-1.7433,.3406;3.3775,.8318,-.156;5.0627,-.6482,.6863;4.6146,.6525,.4508;1.6384,2.4883,-.1709;1.0857,3.4492,-1.0129;.9065,1.9559,.8914;-.2206,3.8836,-.7881;-.4008,2.3913,1.0971;-.9695,3.3545,.2629;-2.0274,-.7333,1.2039;-1.3345,-1.5788,-1.6925;-3.4459,-3.8154,-1.4719;-3.654,-2.1338,-1.9805;-4.6502,-2.7925,-.6748;-3.5261,-3.4614,1.548;-1.8373,-3.0346,1.8541;-2.23,-4.358,.7437;-3.1533,.0955,-1.5641;-5.5542,2.2233,-.4168;-4.42,2.0087,-1.7655;-4.0965,3.2013,-.4921;-3.2575,.6469,2.1814;-4.8654,1.3437,1.9448;-3.4491,2.379,1.863;2.6132,-3.2578,-1.5164;2.1713,-3.4639,.1868;1.6428,-.0793,-1.027;4.6165,-2.7499,.5558;6.0235,-.8035,1.1637;5.2017,1.5157,.7396;1.6783,3.8436,-1.8299;1.3458,1.2082,1.5393;-.6535,4.6304,-1.444;-.9761,1.9715,1.9136;-1.9883,3.6824,.4271;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2569235 0.1662331 0.1111847</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 750 750 750 750 750 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 728 RedAO= T EigKep= 1.18D-06 NBF= 728</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 727 1.00D-06 EigRej= 9.82D-07 NBFU= 727</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 749 749 749 749 749 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.35969834e-01 -5.68530937e-01 -4.52845994e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001688385 -0.002703892 -0.013868494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003352724 0.000369502 0.015596278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007550290 0.008405468 -0.007042468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004959643 -0.004380179 0.002192405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000753627 0.007596040 0.003905354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006779463 -0.001056980 -0.005858454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002918382 -0.001131003 -0.003564812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000077853 -0.001720571 0.003922494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498035 -0.000151607 -0.001961565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012000904 0.002478269 -0.004010956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000151429 0.000771722 -0.000163115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001015350 0.002429576 -0.002287387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000134002 -0.000230258 0.003651726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010703363 -0.005263532 0.001360290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043422 -0.001040253 -0.000906575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003826662 0.000456355 -0.003506793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002204820 -0.004618664 0.001468599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002796186 -0.007614562 0.002088419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004488595 -0.000648558 0.002474506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003791705 0.003597521 0.001196733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007714916 0.002060052 0.001416389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001388738 0.003127991 -0.003835498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001505019 -0.003727270 0.004145424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002174622 0.003808895 -0.002528630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002285818 -0.001650646 0.004025189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004573468 0.001788593 0.002156272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000699278 -0.000782903 -0.000660845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001415009 -0.000337293 0.000830553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000396177 -0.002206134 -0.000033060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000362883 0.001109635 -0.000722883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001515687 0.000614635 0.001294252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002331886 0.000266642 0.000348171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002391607 0.000987741 -0.000126192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000521259 -0.002098728 -0.000931724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000263955 -0.000396383 -0.000803371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002489532 -0.000203636 0.000551858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000723930 -0.000466804 -0.001835930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000943092 0.001755116 0.001228866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000923573 -0.001316913 0.000605021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002988954 -0.000267358 -0.000274519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000624314 0.002445848 0.000476722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000539178 0.000062801 -0.001277516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002138658 0.000583416 0.000806887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000538403 -0.000285715 0.001138872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000185065 -0.001226429 0.000321702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001465462 -0.000202233 0.000837357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000657595 0.001428456 -0.000124832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001437179 -0.000622541 -0.000514393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001009426 -0.000203570 -0.001140983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000664238 0.001163007 -0.000806860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000754184 -0.000756279 0.000727870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000994905 0.000003613 0.000019643</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015596278</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003305039</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">-1118.11705863241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.11706675070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008118299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.11706678757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.11706681178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.11706681559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.11706681616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.11706681607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.11706681619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</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">-1118.11706682</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.113161724982e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.271066503325e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.705679383929e+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=  1414426050 LenY=  1413856780</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">PT444940.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  8 04:51:39 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="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.057817 -0.302628 -0.037812 0.586973 0.860003 -0.269434 -0.550214 -0.550336 -0.893210 -0.788082 0.580217 -0.623788 -0.895644 -0.108430 0.424686 0.581081 -0.464887 -0.721607 -0.212413 -0.121044 -0.729765 -0.195040 0.225688 -0.230340 -0.003811 0.025145 0.179507 0.192905 0.160611 0.157775 0.156765 0.159244 0.162136 0.160836 0.146449 0.159128 0.150915 0.155914 0.157586 0.168790 0.158182 0.218022 0.213285 0.175529 0.160107 0.168374 0.163160 0.161015 0.185260 0.164658 0.163830 0.156888</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="94">-19.17564 -19.17023 -19.12141 -10.31269 -10.24242 -10.24162 -10.23352 -10.19793 -10.19452 -10.18677 -10.18350 -10.18132 -10.17858 -10.17803 -10.17781 -10.17697 -10.17660 -10.17629 -10.17506 -10.17442 -10.17141 -10.15948 -10.15599 -10.15467 -10.15445 -10.15422 -1.11445 -1.08379 -1.02946 -0.88414 -0.87248 -0.85812 -0.80567 -0.79042 -0.76545 -0.75418 -0.74423 -0.73529 -0.72257 -0.69327 -0.68652 -0.68443 -0.64744 -0.63708 -0.61753 -0.60324 -0.58713 -0.56373 -0.55274 -0.54755 -0.53530 -0.51347 -0.49951 -0.49292 -0.48979 -0.48003 -0.47639 -0.47118 -0.46256 -0.45754 -0.44774 -0.44121 -0.43860 -0.43120 -0.43003 -0.42643 -0.41869 -0.41111 -0.40675 -0.40139 -0.39674 -0.39002 -0.38219 -0.37856 -0.37725 -0.37348 -0.36937 -0.36519 -0.36241 -0.36062 -0.35948 -0.35109 -0.34710 -0.33353 -0.32838 -0.31948 -0.31385 -0.29755 -0.28049 -0.26772 -0.26093 -0.25545 -0.23179 -0.22525</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="633">-0.02846 -0.02250 -0.01739 -0.01111 -0.00529 0.00332 0.01090 0.01330 0.01755 0.02165 0.02843 0.03052 0.03495 0.03823 0.04058 0.04435 0.04637 0.04715 0.05409 0.05608 0.05871 0.06168 0.06674 0.06823 0.06878 0.07310 0.07642 0.07800 0.08420 0.08735 0.08925 0.09241 0.09965 0.09999 0.10467 0.10529 0.10815 0.11278 0.11418 0.11756 0.12197 0.12267 0.12461 0.12571 0.12753 0.13099 0.13151 0.13481 0.13976 0.14219 0.14486 0.14813 0.14988 0.15371 0.15595 0.15607 0.16007 0.16209 0.16375 0.16636 0.16918 0.17201 0.17470 0.17548 0.18028 0.18553 0.18846 0.19059 0.19388 0.19452 0.19711 0.19840 0.20136 0.20407 0.20475 0.20618 0.21003 0.21179 0.21390 0.21716 0.21814 0.22130 0.22435 0.22616 0.22841 0.22908 0.23155 0.23374 0.23609 0.23814 0.23969 0.24021 0.24186 0.24497 0.24592 0.24830 0.25002 0.25175 0.25294 0.25670 0.26041 0.26188 0.26443 0.26660 0.27090 0.27369 0.27509 0.27782 0.27907 0.28164 0.28352 0.28482 0.28861 0.29048 0.29225 0.29392 0.29846 0.29964 0.30258 0.30972 0.31137 0.31257 0.31504 0.31632 0.31888 0.32479 0.32569 0.32833 0.33344 0.33847 0.34048 0.34470 0.34952 0.35018 0.35525 0.35718 0.36068 0.36313 0.36479 0.37092 0.37248 0.37437 0.37892 0.38246 0.38575 0.38723 0.39363 0.39753 0.40450 0.40942 0.41328 0.41810 0.42827 0.43879 0.44230 0.44408 0.45265 0.46102 0.46890 0.47138 0.47526 0.47713 0.48968 0.49423 0.49948 0.51172 0.51732 0.52387 0.52975 0.53774 0.53984 0.54537 0.54717 0.55105 0.55576 0.56099 0.56769 0.57006 0.57284 0.57598 0.57723 0.58465 0.59060 0.59490 0.60253 0.60576 0.60940 0.61078 0.61686 0.62642 0.62964 0.63110 0.63608 0.64286 0.64539 0.64780 0.65740 0.65988 0.66212 0.66514 0.66892 0.67369 0.67543 0.68060 0.68320 0.68741 0.69438 0.69614 0.69849 0.70169 0.70765 0.70810 0.71459 0.71833 0.72132 0.72521 0.72920 0.73447 0.73576 0.73834 0.74027 0.74490 0.74927 0.75183 0.75443 0.75773 0.76423 0.76650 0.77241 0.77382 0.77630 0.78207 0.78588 0.79023 0.79369 0.80377 0.80660 0.81003 0.81705 0.82351 0.82684 0.83193 0.83580 0.83784 0.84559 0.85341 0.85770 0.86049 0.86730 0.87682 0.88105 0.89053 0.90154 0.90330 0.90945 0.92502 0.92946 0.93381 0.93648 0.94649 0.95140 0.95619 0.96159 0.97050 0.97650 0.98645 0.99011 0.99721 1.00353 1.01034 1.02414 1.02799 1.03632 1.04518 1.04933 1.04991 1.06415 1.06934 1.07273 1.08297 1.08743 1.09014 1.09716 1.10348 1.10904 1.12533 1.13111 1.14328 1.14730 1.15274 1.16180 1.17210 1.17868 1.19190 1.20146 1.20960 1.21483 1.22658 1.27900 1.28395 1.29205 1.29713 1.30704 1.31700 1.32391 1.33568 1.34021 1.35124 1.36161 1.36861 1.37778 1.39417 1.40372 1.41430 1.42313 1.43021 1.43841 1.44536 1.44901 1.46352 1.46729 1.47496 1.48019 1.48092 1.48847 1.49710 1.50581 1.51361 1.52033 1.52500 1.52957 1.53697 1.53885 1.54584 1.54798 1.55442 1.56152 1.56743 1.57117 1.58021 1.58504 1.58994 1.59651 1.60020 1.60243 1.61491 1.61652 1.62302 1.63454 1.64039 1.64203 1.64788 1.65527 1.66508 1.66569 1.67819 1.68394 1.68513 1.69483 1.69632 1.69835 1.71028 1.71559 1.71769 1.72488 1.73428 1.73876 1.74614 1.74904 1.75669 1.76295 1.76718 1.76954 1.77660 1.78427 1.79373 1.80352 1.81046 1.81310 1.82283 1.82927 1.83797 1.84447 1.85562 1.86437 1.87049 1.87866 1.88555 1.89451 1.90560 1.91335 1.91743 1.92519 1.92852 1.93421 1.93702 1.94177 1.95284 1.95742 1.96208 1.96688 1.97737 1.99059 1.99751 1.99911 2.00621 2.01373 2.01810 2.02921 2.03166 2.03365 2.04194 2.04261 2.05597 2.05826 2.06759 2.08137 2.08406 2.09924 2.10384 2.11430 2.11751 2.12551 2.13954 2.14603 2.15534 2.16267 2.18277 2.18460 2.19162 2.20092 2.23375 2.24562 2.25698 2.26642 2.28352 2.28667 2.29564 2.32224 2.34117 2.34441 2.34916 2.35979 2.36710 2.38019 2.39834 2.41194 2.41876 2.42079 2.43341 2.45432 2.46944 2.47419 2.47761 2.49042 2.49452 2.50551 2.51448 2.52181 2.52389 2.53575 2.54230 2.54690 2.55506 2.55917 2.56489 2.57087 2.57603 2.58734 2.59831 2.62266 2.62976 2.63513 2.63755 2.65276 2.65869 2.66358 2.66833 2.67415 2.67809 2.68484 2.69201 2.69653 2.71234 2.71847 2.72434 2.73782 2.74526 2.74907 2.75266 2.75598 2.76280 2.77148 2.77824 2.78091 2.79151 2.80021 2.80282 2.81532 2.81866 2.82174 2.84052 2.84423 2.85304 2.85475 2.86153 2.88234 2.88432 2.88569 2.88802 2.89892 2.91883 2.92822 2.92969 2.93355 2.95005 2.95646 2.96179 2.96433 2.97288 2.99199 2.99507 3.01232 3.03091 3.03600 3.06394 3.07337 3.07915 3.08831 3.10527 3.10726 3.11816 3.12614 3.14287 3.15158 3.16635 3.17360 3.17765 3.19892 3.20473 3.22383 3.22983 3.23330 3.25347 3.27297 3.29028 3.31751 3.35833 3.36822 3.37947 3.38849 3.40618 3.41635 3.46083 3.49023 3.53341 3.55082 3.56457 3.58814 3.61199 3.62019 3.64420 3.66415 3.66656 3.69620 3.70939 3.73268 3.73603 3.77645 3.80220 3.83157 3.83938 3.84691 3.85010 3.85334 3.85693 3.87114 3.93195 4.00185 4.00668 4.04164 4.04710 4.10998 4.13778 4.14384 4.16348 4.16805 4.18218 4.18950 4.24139 4.28454 4.31165 4.32272 4.40239 4.56569 4.60120 4.84792 4.85459 5.10320 5.14174 5.15152 5.29570 5.42110 5.43839 5.66639 5.86459 5.89852 23.59815 23.63016 23.73620 23.81214 23.84316 23.87976 23.89537 23.95053 23.95553 23.96699 23.97345 23.98108 23.98636 24.00006 24.00553 24.02586 24.07932 24.08131 24.09838 24.10770 24.19057 24.19962 24.26727 49.93699 49.98229 50.02826</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="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.043806 -0.306043 -0.037953 0.470338 0.400048 -0.009681 -0.535569 -0.544399 -0.415357 -0.925419 0.436243 -0.601301 -0.885544 -0.022582 0.339934 0.832163 -0.350737 -0.981569 -0.282300 -0.143371 -0.795223 -0.086071 0.405661 -0.419781 0.152515 -0.104959 0.170611 0.193580 0.163186 0.155110 0.158400 0.160232 0.157222 0.160099 0.142991 0.163804 0.150787 0.153203 0.156623 0.167210 0.159989 0.218110 0.214723 0.183361 0.161540 0.170652 0.164608 0.163955 0.181511 0.167859 0.168467 0.159320</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">-1.06310813e+00 -6.23540120e-01 -5.32638381e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7022 -1.5849 -1.3538</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4127</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.2069 -147.1788 -156.5488</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.3172 2.0541 2.0853</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4380 0.4660 -8.9040 -12.3172 2.0541 2.0853</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.0036 -50.5585 -11.5435 -9.1797 -36.3589 34.2201 -12.1614 7.7751 -29.6899 -1.2906</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7480.5446 -4750.6567 -852.3405 -163.7868 154.6992 -159.5168 -87.8903 -12.6321 -3.2715 -1985.0670 -1455.4660 -954.6747 18.9882 -18.8563 5.7664</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="633">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="94">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1118.1170668</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.37E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.516E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.6973235,0.8296625,-6.526986,-9.3473821,1.7838693,1.3475269</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H26O3)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0674581 -0.5909801 -0.5603397</array>
               </module>
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            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.7296981"
                        y3="-2.41322788"
                        z3="-1.05097064">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="-0.969494"
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                  </atom>
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                        id="a27"
                        x3="-2.027352"
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                        id="a31"
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                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a41"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a42"
                        x3="2.613151"
                        y3="-3.257772"
                        z3="-1.51637">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a43"
                        x3="2.171289"
                        y3="-3.463851"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="1.642758"
                        y3="-0.079301"
                        z3="-1.026963">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="4.616485"
                        y3="-2.749912"
                        z3="0.555791">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="6.023465"
                        y3="-0.803496"
                        z3="1.16366">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="5.2017"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="1.67825"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="H"
                        id="a49"
                        x3="1.345823"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.653503"
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                        z3="-1.444027">
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                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a51"
                        x3="-0.976067"
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                        <scalar dataType="xsd:integer">0</scalar>
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C23H26O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/23C.3O.26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;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/rA:52nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8492,-2.4185,-1.0361;.2978,-2.0244,1.1197;2.9672,2.139,-.4074;-2.6209,-2.398,-.0764;-2.3569,-.9349,.1907;-1.3414,-1.7414,-.6219;-3.6485,-2.8002,-1.1169;-2.5377,-3.3649,1.0876;-3.1145,.1494,-.479;-.0204,-2.0578,-.0563;-3.7566,1.1645,.1192;-4.493,2.199,-.6922;-3.8227,1.3811,1.6075;2.1996,-2.7542,-.6419;3.0335,-1.5473,-.276;2.5958,-.2538,-.5454;4.2746,-1.7433,.3406;3.3775,.8318,-.156;5.0627,-.6482,.6863;4.6146,.6525,.4508;1.6384,2.4883,-.1709;1.0857,3.4492,-1.0129;.9065,1.9559,.8914;-.2206,3.8836,-.7881;-.4008,2.3913,1.0971;-.9695,3.3545,.2629;-2.0274,-.7333,1.2039;-1.3345,-1.5788,-1.6925;-3.4459,-3.8154,-1.4719;-3.654,-2.1338,-1.9805;-4.6502,-2.7925,-.6748;-3.5261,-3.4614,1.548;-1.8373,-3.0346,1.8541;-2.23,-4.358,.7437;-3.1533,.0955,-1.5641;-5.5542,2.2233,-.4168;-4.42,2.0087,-1.7655;-4.0965,3.2013,-.4921;-3.2575,.6469,2.1814;-4.8654,1.3437,1.9448;-3.4491,2.379,1.863;2.6132,-3.2578,-1.5164;2.1713,-3.4639,.1868;1.6428,-.0793,-1.027;4.6165,-2.7499,.5558;6.0235,-.8035,1.1637;5.2017,1.5157,.7396;1.6783,3.8436,-1.8299;1.3458,1.2082,1.5393;-.6535,4.6304,-1.444;-.9761,1.9715,1.9136;-1.9883,3.6824,.4271;</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 Phenothrin_RR CONF32 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "opt-b3lyp-pople.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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">10 14 10 18 21 5 6 7 8 6 9 27 10 28 29 30 31 32 33 34 11 35 12 13 36 37 38 39 40 41 15 42 43 16 17 18 44 19 45 20 20 46 47 22 23 24 48 25 49 26 50 26 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.3588 1.4463 1.2188 1.3929 1.3942 1.5105 1.5381 1.5167 1.5155 1.5303 1.4826 1.0844 1.4714 1.0829 1.0943 1.0908 1.095 1.0946 1.0897 1.095 1.3418 1.0872 1.507 1.5054 1.0966 1.0925 1.0963 1.0899 1.0966 1.0958 1.5119 1.0905 1.0914 1.3919 1.3996 1.3933 1.0819 1.3928 1.0847 1.3896 1.3957 1.084 1.0831 1.3921 1.3955 1.3949 1.0835 1.3932 1.0825 1.3948 1.0842 1.3954 1.0834 1.0828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">10 18 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 29 29 30 4 4 4 32 32 33 5 5 11 1 1 2 9 9 12 11 11 11 36 36 37 11 11 11 39 39 40 1 1 1 15 15 42 14 14 16 15 15 18 15 15 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 21 7 8 7 8 8 9 27 9 27 27 10 28 10 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 35 35 2 6 6 12 13 13 36 37 38 37 38 38 39 40 41 40 41 41 15 42 43 42 43 43 16 17 17 18 44 44 19 45 45 16 20 20 20 46 46 19 47 47 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">117.5565 119.0247 119.7734 118.2052 115.6908 119.9408 113.2576 122.6338 113.4782 118.9892 113.1031 116.1918 121.2468 114.8346 120.3319 116.7466 113.9897 110.0675 112.6144 109.9358 108.1092 107.8688 108.1036 109.2514 112.4658 110.6638 108.1318 107.8122 108.3764 126.6137 115.6448 117.7375 122.41 110.7617 126.8268 120.8725 124.7925 114.3344 110.6636 112.1315 110.6432 108.382 106.4952 108.3223 113.6329 109.9329 110.2791 107.9491 108.2946 106.4733 113.3091 104.0439 109.4888 110.7037 110.4653 108.5672 121.4338 118.9448 119.6206 119.5743 120.8674 119.5336 120.0684 119.79 120.1395 121.0323 117.525 121.4005 120.6106 119.8794 119.4948 118.6691 119.7456 121.5815 116.6576 122.2385 121.0378 119.288 119.3573 121.3547 119.0319 120.4154 120.5497 120.4097 119.3981 120.1896 120.6566 119.2395 120.1038 119.572 120.3012 120.1251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">14 14 10 10 10 21 21 18 18 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 27 27 4 4 6 6 27 27 4 4 5 5 28 28 5 5 35 35 9 9 9 13 13 13 9 9 9 12 12 12 1 1 42 42 43 43 14 14 17 17 14 14 16 16 15 15 44 44 15 15 45 45 3 3 16 16 17 17 46 46 3 3 23 23 3 3 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">10 10 14 14 14 18 18 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">2 6 15 42 43 16 20 22 23 9 27 9 27 10 28 10 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 28 10 28 11 35 11 35 11 35 1 2 1 2 1 2 12 13 12 13 36 37 38 36 37 38 39 40 41 39 40 41 16 17 16 17 16 17 18 44 18 44 19 45 19 45 3 20 3 20 20 46 20 46 19 47 19 47 18 47 18 47 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-0.7706 179.6381 -74.5802 165.1157 49.2222 43.6311 -138.7011 -147.1115 35.8179 3.147 151.3121 -142.2423 5.9229 -139.9852 3.6069 1.528 145.1201 157.4817 36.7744 -83.8335 88.526 -32.1812 -152.7891 -55.5312 -176.2384 63.1537 90.8905 -29.1839 -150.5538 160.9646 40.8901 -80.4798 -56.6551 -176.7296 61.9005 136.1932 -9.1289 -5.5237 -150.8458 126.9459 -52.3081 -161.0023 19.7437 -20.4273 160.3187 127.8835 -51.6854 -162.2017 18.2294 -15.9899 164.4412 -179.8411 -0.133 -0.6009 179.1072 120.7608 -0.3853 -121.4408 -58.9761 179.8778 58.8223 2.3068 -118.7912 124.1073 -177.9681 60.9338 -56.1676 -11.2733 169.0542 105.1699 -74.5025 -134.5401 45.7875 178.117 -0.065 -2.2127 179.6052 179.9272 -0.597 0.2487 179.7245 -179.849 2.5742 -1.6424 -179.2193 1.4279 -179.9955 -178.046 0.5306 -178.5683 2.1329 -0.9096 179.7916 -1.098 178.1874 -179.6801 -0.3947 -177.136 2.931 -0.0279 -179.9608 177.4944 -3.1273 0.55 179.9284 -0.4611 -179.8733 179.4705 0.0583 -0.592 179.2724 -179.9694 -0.1051 0.4191 -179.1049 179.8266 0.3026 0.1141 179.6389 -179.7491 -0.2242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="150">0.00107 0.00138 0.00171 0.00207 0.00239 0.00258 0.00342 0.00599 0.01358 0.01490 0.01602 0.01698 0.01731 0.01755 0.01817 0.01869 0.01903 0.01974 0.02031 0.02131 0.02226 0.02257 0.02292 0.02347 0.02439 0.02477 0.02571 0.02691 0.02735 0.02840 0.02909 0.02969 0.03001 0.03165 0.03379 0.03619 0.04052 0.04376 0.04425 0.04551 0.04639 0.05407 0.05531 0.05669 0.05739 0.05851 0.06252 0.06350 0.07003 0.08625 0.09197 0.09985 0.10477 0.10675 0.10883 0.11117 0.11440 0.11660 0.11886 0.11926 0.11992 0.12043 0.12090 0.12206 0.12359 0.12433 0.12522 0.13015 0.13735 0.14039 0.14120 0.14226 0.14392 0.14640 0.14762 0.15550 0.15906 0.16781 0.17300 0.17533 0.18124 0.18260 0.18776 0.19128 0.19305 0.19497 0.19731 0.20312 0.20412 0.21335 0.21994 0.22609 0.22898 0.24844 0.25576 0.26067 0.26706 0.29260 0.29707 0.30032 0.31391 0.31710 0.31893 0.32267 0.32383 0.32465 0.32793 0.32882 0.32929 0.33268 0.33355 0.33421 0.33541 0.33655 0.33730 0.34032 0.34183 0.34423 0.34661 0.34921 0.34998 0.35107 0.35441 0.35526 0.35603 0.35715 0.35818 0.35965 0.35982 0.36099 0.36161 0.36531 0.36625 0.37890 0.38720 0.39869 0.40087 0.41747 0.43286 0.45326 0.46309 0.46419 0.46586 0.47499 0.50611 0.51133 0.60304 0.62430 0.78438 2.75406</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 85.62 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00052711 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="267">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="267">2.56769 2.73320 2.30325 2.63225 2.63472 2.85439 2.90662 2.86620 2.86386 2.89193 2.80164 2.04915 2.78056 2.04634 2.06802 2.06135 2.06920 2.06850 2.05918 2.06926 2.53567 2.05449 2.84781 2.84480 2.07232 2.06444 2.07174 2.05964 2.07222 2.07067 2.85700 2.06083 2.06240 2.63037 2.64484 2.63295 2.04457 2.63196 2.04971 2.62591 2.63755 2.04845 2.04686 2.63071 2.63709 2.63603 2.04759 2.63273 2.04560 2.63571 2.04875 2.63685 2.04734 2.04622 2.05175 2.07737 2.09044 2.06307 2.01919 2.09336 1.97672 2.14036 1.98057 2.07675 1.97402 2.02793 2.11616 2.00424 2.10019 2.03761 1.98950 1.92104 1.96549 1.91874 1.88686 1.88267 1.88676 1.90680 1.96290 1.93145 1.88726 1.88168 1.89153 2.20983 2.01838 2.05491 2.13646 1.93316 2.21355 2.10962 2.17804 1.99551 1.93144 1.95706 1.93109 1.89162 1.85869 1.89058 1.98327 1.91869 1.92473 1.88407 1.89010 1.85831 1.97762 1.81591 1.91094 1.93214 1.92798 1.89485 2.11942 2.07598 2.08777 2.08696 2.10953 2.08625 2.09559 2.09073 2.09683 2.11241 2.05120 2.11884 2.10505 2.09229 2.08558 2.07117 2.08995 2.12200 2.03606 2.13346 2.11251 2.08197 2.08318 2.11804 2.07750 2.10165 2.10399 2.10155 2.08389 2.09770 2.10585 2.08112 2.09621 2.08692 2.09965 2.09658 -0.01345 3.13528 -1.30167 2.88181 0.85909 0.76151 -2.42079 -2.56758 0.62514 0.05493 2.64089 -2.48260 0.10337 -2.44320 0.06295 0.02667 2.53282 2.74857 0.64184 -1.46317 1.54507 -0.56167 -2.66667 -0.96920 -3.07594 1.10224 1.58634 -0.50936 -2.62766 2.80936 0.71367 -1.40464 -0.98882 -3.08451 1.08037 2.37702 -0.15933 -0.09641 -2.63276 2.21562 -0.91295 -2.81002 0.34459 -0.35652 2.79809 2.23199 -0.90208 -2.83095 0.31816 -0.27908 2.87004 -3.13882 -0.00232 -0.01049 3.12601 2.10767 -0.00673 -2.11954 -1.02933 3.13946 1.02664 0.04026 -2.07330 2.16608 -3.10613 1.06350 -0.98031 -0.19676 2.95055 1.83556 -1.30031 -2.34817 0.79914 3.10873 -0.00113 -0.03862 3.13470 3.14032 -0.01042 0.00434 3.13678 -3.13896 0.04493 -0.02867 -3.12797 0.02492 -3.14151 -3.10749 0.00926 -3.11660 0.03723 -0.01588 3.13795 -0.01916 3.10996 -3.13601 -0.00689 -3.09161 0.05116 -0.00049 -3.14091 3.09786 -0.05458 0.00960 3.14034 -0.00805 -3.13938 3.13235 0.00102 -0.01033 3.12889 -3.14106 -0.00183 0.00731 -3.12597 3.13857 0.00528 0.00199 3.13529 -3.13721 -0.00391</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="267">2.56773 2.73315 2.30324 2.63222 2.63469 2.85441 2.90661 2.86619 2.86390 2.89196 2.80162 2.04916 2.78056 2.04635 2.06802 2.06136 2.06920 2.06850 2.05918 2.06926 2.53567 2.05450 2.84782 2.84480 2.07233 2.06444 2.07174 2.05965 2.07223 2.07068 2.85703 2.06083 2.06241 2.63036 2.64485 2.63296 2.04456 2.63197 2.04971 2.62591 2.63756 2.04845 2.04686 2.63074 2.63709 2.63602 2.04760 2.63274 2.04560 2.63574 2.04876 2.63684 2.04733 2.04622 2.05174 2.07748 2.09043 2.06306 2.01927 2.09328 1.97673 2.14035 1.98055 2.07676 1.97399 2.02797 2.11612 2.00424 2.10019 2.03761 1.98952 1.92106 1.96547 1.91872 1.88687 1.88268 1.88676 1.90682 1.96288 1.93143 1.88727 1.88169 1.89152 2.20990 2.01834 2.05488 2.13649 1.93312 2.21355 2.10960 2.17807 1.99551 1.93145 1.95707 1.93109 1.89163 1.85869 1.89058 1.98326 1.91870 1.92472 1.88407 1.89010 1.85832 1.97749 1.81595 1.91102 1.93222 1.92792 1.89485 2.11936 2.07604 2.08777 2.08699 2.10951 2.08625 2.09557 2.09075 2.09683 2.11242 2.05121 2.11881 2.10507 2.09229 2.08556 2.07116 2.08996 2.12199 2.03603 2.13352 2.11248 2.08198 2.08315 2.11805 2.07751 2.10169 2.10393 2.10156 2.08388 2.09770 2.10588 2.08106 2.09624 2.08689 2.09967 2.09659 -0.01327 3.13536 -1.30225 2.88118 0.85839 0.76140 -2.42088 -2.56788 0.62485 0.05483 2.64081 -2.48267 0.10332 -2.44323 0.06291 0.02667 2.53281 2.74917 0.64242 -1.46256 1.54562 -0.56113 -2.66611 -0.96864 -3.07539 1.10282 1.58678 -0.50894 -2.62721 2.80978 0.71406 -1.40421 -0.98834 -3.08406 1.08085 2.37709 -0.15929 -0.09638 -2.63276 2.21617 -0.91250 -2.80950 0.34502 -0.35598 2.79854 2.23166 -0.90251 -2.83129 0.31773 -0.27939 2.86963 -3.13883 -0.00244 -0.01040 3.12598 2.10816 -0.00625 -2.11907 -1.02874 3.14003 1.02722 0.04111 -2.07245 2.16692 -3.10539 1.06423 -0.97958 -0.19616 2.95088 1.83618 -1.29996 -2.34754 0.79950 3.10835 -0.00144 -0.03873 3.13466 3.14061 -0.01014 0.00437 3.13680 -3.13883 0.04504 -0.02861 -3.12792 0.02497 -3.14149 -3.10743 0.00929 -3.11666 0.03720 -0.01592 3.13794 -0.01920 3.10989 -3.13602 -0.00693 -3.09169 0.05109 -0.00058 -3.14098 3.09791 -0.05451 0.00966 3.14043 -0.00801 -3.13934 3.13237 0.00104 -0.01030 3.12892 -3.14106 -0.00184 0.00736 -3.12592 3.13861 0.00533 0.00191 3.13521 -3.13729 -0.00399</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">0.000134 0.000015 0.002289 0.000527</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">-3.829048e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">754</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">728</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">728</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1144</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">754</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">94</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2334.1516228719</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0582556135</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H26O3</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">0.2569235 0.1662331 0.1111847</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 728 RedAO= T EigKep= 1.18D-06 NBF= 728</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 727 1.00D-06 EigRej= 9.82D-07 NBFU= 727</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 749 749 749 749 749 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.11706681619</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1118.11706682</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">1.113161728064e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.271066501713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.705679379235e+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=  1414426050 LenY=  1413856780</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">16085 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 1415577600 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 770000000 NMat= 156 IRICut= 390 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 5.95D-14 1.00D-09 XBig12= 3.06D+02 5.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 5.95D-14 1.00D-09 XBig12= 3.88D+01 1.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 5.95D-14 1.00D-09 XBig12= 2.59D-01 6.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 5.95D-14 1.00D-09 XBig12= 9.01D-04 2.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 4 Test12= 5.95D-14 1.00D-09 XBig12= 1.61D-06 7.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 5 Test12= 5.95D-14 1.00D-09 XBig12= 2.55D-09 2.55D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 6 Test12= 5.95D-14 1.00D-09 XBig12= 3.93D-12 1.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 5.95D-14 1.00D-09 XBig12= 5.29D-15 5.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 957 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 410.53 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">450.801 -54.228 433.237 5.330 -13.124 347.566</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">450.284 -46.260 437.823 4.247 -15.567 365.942</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">PT188470.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  8 12:18:28 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-19.17564 -19.17023 -19.12141 -10.31269 -10.24242 -10.24162 -10.23352 -10.19793 -10.19452 -10.18677 -10.18350 -10.18132 -10.17858 -10.17803 -10.17781 -10.17697 -10.17660 -10.17629 -10.17506 -10.17442 -10.17141 -10.15948 -10.15599 -10.15467 -10.15445 -10.15422 -1.11445 -1.08379 -1.02946 -0.88414 -0.87248 -0.85812 -0.80567 -0.79042 -0.76545 -0.75418 -0.74423 -0.73529 -0.72257 -0.69327 -0.68652 -0.68443 -0.64744 -0.63708 -0.61753 -0.60324 -0.58713 -0.56373 -0.55274 -0.54755 -0.53530 -0.51347 -0.49951 -0.49292 -0.48979 -0.48003 -0.47639 -0.47118 -0.46256 -0.45754 -0.44774 -0.44121 -0.43860 -0.43120 -0.43003 -0.42643 -0.41869 -0.41111 -0.40675 -0.40139 -0.39674 -0.39002 -0.38219 -0.37856 -0.37725 -0.37348 -0.36937 -0.36519 -0.36241 -0.36062 -0.35948 -0.35109 -0.34710 -0.33353 -0.32838 -0.31948 -0.31385 -0.29755 -0.28049 -0.26772 -0.26093 -0.25545 -0.23179 -0.22525</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="633">-0.02846 -0.02250 -0.01739 -0.01111 -0.00529 0.00332 0.01090 0.01330 0.01755 0.02165 0.02843 0.03052 0.03495 0.03823 0.04058 0.04435 0.04637 0.04715 0.05409 0.05608 0.05871 0.06168 0.06674 0.06823 0.06878 0.07310 0.07642 0.07800 0.08420 0.08735 0.08925 0.09241 0.09965 0.09999 0.10467 0.10529 0.10815 0.11278 0.11418 0.11756 0.12197 0.12267 0.12461 0.12571 0.12753 0.13099 0.13151 0.13481 0.13976 0.14219 0.14486 0.14813 0.14988 0.15371 0.15595 0.15607 0.16007 0.16209 0.16375 0.16636 0.16918 0.17201 0.17470 0.17548 0.18028 0.18553 0.18846 0.19059 0.19388 0.19452 0.19711 0.19840 0.20136 0.20407 0.20475 0.20618 0.21003 0.21179 0.21390 0.21716 0.21814 0.22130 0.22435 0.22616 0.22841 0.22908 0.23155 0.23374 0.23609 0.23814 0.23969 0.24021 0.24186 0.24497 0.24592 0.24830 0.25002 0.25175 0.25294 0.25670 0.26041 0.26188 0.26443 0.26660 0.27090 0.27369 0.27509 0.27782 0.27907 0.28164 0.28352 0.28482 0.28861 0.29048 0.29225 0.29392 0.29846 0.29964 0.30258 0.30972 0.31137 0.31257 0.31504 0.31632 0.31888 0.32479 0.32569 0.32833 0.33344 0.33847 0.34048 0.34470 0.34952 0.35018 0.35525 0.35718 0.36068 0.36313 0.36479 0.37092 0.37248 0.37437 0.37892 0.38246 0.38575 0.38723 0.39363 0.39753 0.40450 0.40942 0.41328 0.41810 0.42827 0.43879 0.44230 0.44408 0.45265 0.46102 0.46890 0.47138 0.47526 0.47713 0.48968 0.49423 0.49948 0.51172 0.51732 0.52387 0.52975 0.53774 0.53984 0.54537 0.54717 0.55105 0.55576 0.56099 0.56769 0.57006 0.57284 0.57598 0.57723 0.58465 0.59060 0.59490 0.60253 0.60576 0.60940 0.61078 0.61686 0.62642 0.62964 0.63110 0.63608 0.64286 0.64539 0.64780 0.65740 0.65988 0.66212 0.66514 0.66892 0.67369 0.67543 0.68060 0.68320 0.68741 0.69438 0.69614 0.69849 0.70169 0.70765 0.70810 0.71459 0.71833 0.72132 0.72521 0.72920 0.73447 0.73576 0.73834 0.74027 0.74490 0.74927 0.75183 0.75443 0.75773 0.76423 0.76650 0.77241 0.77382 0.77630 0.78207 0.78588 0.79023 0.79369 0.80377 0.80660 0.81003 0.81705 0.82351 0.82684 0.83193 0.83580 0.83784 0.84559 0.85341 0.85770 0.86049 0.86730 0.87682 0.88105 0.89053 0.90154 0.90330 0.90945 0.92502 0.92946 0.93381 0.93648 0.94649 0.95140 0.95619 0.96159 0.97050 0.97650 0.98645 0.99011 0.99721 1.00353 1.01034 1.02414 1.02799 1.03632 1.04518 1.04933 1.04991 1.06415 1.06934 1.07273 1.08297 1.08743 1.09014 1.09716 1.10348 1.10904 1.12533 1.13111 1.14328 1.14730 1.15274 1.16180 1.17210 1.17868 1.19190 1.20146 1.20960 1.21483 1.22658 1.27900 1.28395 1.29205 1.29713 1.30704 1.31700 1.32391 1.33568 1.34021 1.35124 1.36161 1.36861 1.37778 1.39417 1.40372 1.41430 1.42313 1.43021 1.43841 1.44536 1.44901 1.46352 1.46729 1.47496 1.48019 1.48092 1.48847 1.49710 1.50581 1.51361 1.52033 1.52500 1.52957 1.53697 1.53885 1.54584 1.54798 1.55442 1.56152 1.56743 1.57117 1.58021 1.58504 1.58994 1.59651 1.60020 1.60243 1.61491 1.61652 1.62302 1.63454 1.64039 1.64203 1.64788 1.65527 1.66508 1.66569 1.67819 1.68394 1.68513 1.69483 1.69632 1.69835 1.71028 1.71559 1.71769 1.72488 1.73428 1.73876 1.74614 1.74904 1.75669 1.76295 1.76718 1.76954 1.77660 1.78427 1.79373 1.80352 1.81046 1.81310 1.82283 1.82927 1.83797 1.84447 1.85562 1.86437 1.87049 1.87866 1.88555 1.89451 1.90560 1.91335 1.91743 1.92519 1.92852 1.93421 1.93702 1.94177 1.95284 1.95742 1.96208 1.96688 1.97737 1.99059 1.99751 1.99911 2.00621 2.01373 2.01810 2.02921 2.03166 2.03365 2.04194 2.04261 2.05597 2.05826 2.06759 2.08137 2.08406 2.09924 2.10384 2.11430 2.11751 2.12551 2.13954 2.14603 2.15534 2.16267 2.18277 2.18460 2.19162 2.20092 2.23375 2.24562 2.25698 2.26642 2.28352 2.28667 2.29564 2.32224 2.34117 2.34441 2.34916 2.35979 2.36710 2.38019 2.39834 2.41194 2.41876 2.42079 2.43341 2.45432 2.46944 2.47419 2.47761 2.49042 2.49452 2.50551 2.51448 2.52181 2.52389 2.53575 2.54230 2.54690 2.55506 2.55917 2.56489 2.57087 2.57603 2.58734 2.59831 2.62266 2.62976 2.63513 2.63755 2.65276 2.65869 2.66358 2.66833 2.67415 2.67809 2.68484 2.69201 2.69653 2.71234 2.71847 2.72434 2.73782 2.74526 2.74907 2.75266 2.75598 2.76280 2.77148 2.77824 2.78091 2.79151 2.80021 2.80282 2.81532 2.81866 2.82174 2.84052 2.84423 2.85304 2.85475 2.86153 2.88234 2.88432 2.88569 2.88802 2.89892 2.91883 2.92822 2.92969 2.93355 2.95005 2.95646 2.96179 2.96433 2.97288 2.99199 2.99507 3.01232 3.03091 3.03600 3.06394 3.07337 3.07915 3.08831 3.10527 3.10726 3.11816 3.12614 3.14287 3.15158 3.16635 3.17360 3.17765 3.19892 3.20473 3.22383 3.22983 3.23330 3.25347 3.27297 3.29028 3.31751 3.35833 3.36822 3.37947 3.38849 3.40618 3.41635 3.46083 3.49023 3.53341 3.55082 3.56457 3.58814 3.61199 3.62019 3.64420 3.66415 3.66656 3.69620 3.70939 3.73268 3.73603 3.77645 3.80220 3.83157 3.83938 3.84691 3.85010 3.85334 3.85693 3.87114 3.93195 4.00185 4.00668 4.04164 4.04710 4.10998 4.13778 4.14384 4.16348 4.16805 4.18218 4.18950 4.24139 4.28454 4.31165 4.32272 4.40239 4.56569 4.60120 4.84792 4.85459 5.10320 5.14174 5.15152 5.29570 5.42110 5.43839 5.66639 5.86459 5.89852 23.59815 23.63016 23.73620 23.81214 23.84316 23.87976 23.89537 23.95053 23.95553 23.96699 23.97345 23.98108 23.98636 24.00006 24.00553 24.02586 24.07932 24.08131 24.09838 24.10770 24.19057 24.19962 24.26727 49.93699 49.98229 50.02826</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">0.043806 -0.306044 -0.037953 0.470338 0.400048 -0.009682 -0.535569 -0.544399 -0.415357 -0.925419 0.436243 -0.601301 -0.885544 -0.022582 0.339934 0.832163 -0.350737 -0.981570 -0.282300 -0.143371 -0.795223 -0.086071 0.405661 -0.419781 0.152515 -0.104959 0.170611 0.193580 0.163186 0.155109 0.158399 0.160232 0.157222 0.160099 0.142991 0.163804 0.150787 0.153203 0.156623 0.167210 0.159989 0.218110 0.214723 0.183361 0.161540 0.170652 0.164608 0.163955 0.181511 0.167859 0.168467 0.159320</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.043806 -0.306044 -0.037953 0.470338 0.570659 0.183898 -0.058873 -0.066846 -0.272366 -0.925419 0.436243 -0.133507 -0.401722 0.410250 0.339934 1.015524 -0.189197 -0.981570 -0.111648 0.021238 -0.795223 0.077884 0.587172 -0.251923 0.320982 0.054361</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">-1.06310923e+00 -6.23540040e-01 -5.32638718e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.50800624e+02 -5.42277017e+01 4.33236577e+02 5.33001597e+00 -1.31243415e+01 3.47566475e+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">-0.0006 0.0004 0.0009 2.2555 4.1729 9.1359 23.6448 25.4601 31.0240</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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               <bondArray/>
               <formula concise="C23H26O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/23C.3O.26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;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/rA:52nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8492,-2.4185,-1.0361;.2978,-2.0244,1.1197;2.9672,2.139,-.4074;-2.6209,-2.398,-.0764;-2.3569,-.9349,.1907;-1.3414,-1.7414,-.6219;-3.6485,-2.8002,-1.1169;-2.5377,-3.3649,1.0876;-3.1145,.1494,-.479;-.0204,-2.0578,-.0563;-3.7566,1.1645,.1192;-4.493,2.199,-.6922;-3.8227,1.3811,1.6075;2.1996,-2.7542,-.6419;3.0335,-1.5473,-.276;2.5958,-.2538,-.5454;4.2746,-1.7433,.3406;3.3775,.8318,-.156;5.0627,-.6482,.6863;4.6146,.6525,.4508;1.6384,2.4883,-.1709;1.0857,3.4492,-1.0129;.9065,1.9559,.8914;-.2206,3.8836,-.7881;-.4008,2.3913,1.0971;-.9695,3.3545,.2629;-2.0274,-.7333,1.2039;-1.3345,-1.5788,-1.6925;-3.4459,-3.8154,-1.4719;-3.654,-2.1338,-1.9805;-4.6502,-2.7925,-.6748;-3.5261,-3.4614,1.548;-1.8373,-3.0346,1.8541;-2.23,-4.358,.7437;-3.1533,.0955,-1.5641;-5.5542,2.2233,-.4168;-4.42,2.0087,-1.7655;-4.0965,3.2013,-.4921;-3.2575,.6469,2.1814;-4.8654,1.3437,1.9448;-3.4491,2.379,1.863;2.6132,-3.2578,-1.5164;2.1713,-3.4639,.1868;1.6428,-.0793,-1.027;4.6165,-2.7499,.5558;6.0235,-.8035,1.1637;5.2017,1.5157,.7396;1.6783,3.8436,-1.8299;1.3458,1.2082,1.5393;-.6535,4.6304,-1.444;-.9761,1.9715,1.9136;-1.9883,3.6824,.4271;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Wavefunction Phenothrin_RR CONF32 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">754</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">728</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">728</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1144</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">754</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">94</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2334.1516228719</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0582556135</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H26O3</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">0.2569235 0.1662331 0.1111847</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 728 RedAO= T EigKep= 1.18D-06 NBF= 728</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 727 1.00D-06 EigRej= 9.82D-07 NBFU= 727</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 749 749 749 749 749 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.11706681609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.11706681615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1118.11706682</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.113161726219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.271066498454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.705679377821e+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=  1414426050 LenY=  1413856780</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">PT2269.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  8 12:23:46 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-19.17564 -19.17023 -19.12141 -10.31269 -10.24242 -10.24162 -10.23352 -10.19793 -10.19452 -10.18677 -10.18350 -10.18132 -10.17858 -10.17803 -10.17781 -10.17697 -10.17660 -10.17629 -10.17506 -10.17442 -10.17141 -10.15948 -10.15599 -10.15467 -10.15445 -10.15422 -1.11445 -1.08379 -1.02946 -0.88414 -0.87248 -0.85812 -0.80567 -0.79042 -0.76545 -0.75418 -0.74423 -0.73529 -0.72257 -0.69327 -0.68652 -0.68443 -0.64744 -0.63708 -0.61753 -0.60324 -0.58713 -0.56373 -0.55274 -0.54755 -0.53530 -0.51347 -0.49951 -0.49292 -0.48979 -0.48003 -0.47639 -0.47118 -0.46256 -0.45754 -0.44774 -0.44121 -0.43860 -0.43120 -0.43003 -0.42643 -0.41869 -0.41111 -0.40675 -0.40139 -0.39674 -0.39002 -0.38219 -0.37856 -0.37725 -0.37348 -0.36937 -0.36519 -0.36241 -0.36062 -0.35948 -0.35109 -0.34710 -0.33353 -0.32838 -0.31948 -0.31385 -0.29755 -0.28049 -0.26772 -0.26093 -0.25545 -0.23179 -0.22525</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="633">-0.02846 -0.02250 -0.01739 -0.01111 -0.00529 0.00332 0.01090 0.01330 0.01755 0.02165 0.02843 0.03052 0.03495 0.03823 0.04058 0.04435 0.04637 0.04715 0.05409 0.05608 0.05871 0.06168 0.06674 0.06823 0.06878 0.07310 0.07642 0.07800 0.08420 0.08735 0.08925 0.09241 0.09965 0.09999 0.10467 0.10529 0.10815 0.11278 0.11418 0.11756 0.12197 0.12267 0.12461 0.12571 0.12753 0.13099 0.13151 0.13481 0.13976 0.14219 0.14486 0.14813 0.14988 0.15371 0.15595 0.15607 0.16007 0.16209 0.16375 0.16636 0.16918 0.17201 0.17470 0.17548 0.18028 0.18553 0.18846 0.19059 0.19388 0.19452 0.19711 0.19840 0.20136 0.20407 0.20475 0.20618 0.21003 0.21179 0.21390 0.21716 0.21814 0.22130 0.22435 0.22616 0.22841 0.22908 0.23155 0.23374 0.23609 0.23814 0.23969 0.24021 0.24186 0.24497 0.24592 0.24830 0.25002 0.25175 0.25294 0.25670 0.26041 0.26188 0.26443 0.26660 0.27090 0.27369 0.27509 0.27782 0.27907 0.28164 0.28352 0.28482 0.28861 0.29048 0.29225 0.29392 0.29846 0.29964 0.30258 0.30972 0.31137 0.31257 0.31504 0.31632 0.31888 0.32479 0.32569 0.32833 0.33344 0.33847 0.34048 0.34470 0.34952 0.35018 0.35525 0.35718 0.36068 0.36313 0.36479 0.37092 0.37248 0.37437 0.37892 0.38246 0.38575 0.38723 0.39363 0.39753 0.40450 0.40942 0.41328 0.41810 0.42827 0.43879 0.44230 0.44408 0.45265 0.46102 0.46890 0.47138 0.47526 0.47713 0.48968 0.49423 0.49948 0.51172 0.51732 0.52387 0.52975 0.53774 0.53984 0.54537 0.54717 0.55105 0.55576 0.56099 0.56769 0.57006 0.57284 0.57598 0.57723 0.58465 0.59060 0.59490 0.60253 0.60576 0.60940 0.61078 0.61686 0.62642 0.62964 0.63110 0.63608 0.64286 0.64539 0.64780 0.65740 0.65988 0.66212 0.66514 0.66892 0.67369 0.67543 0.68060 0.68320 0.68741 0.69438 0.69614 0.69849 0.70169 0.70765 0.70810 0.71459 0.71833 0.72132 0.72521 0.72920 0.73447 0.73576 0.73834 0.74027 0.74490 0.74927 0.75183 0.75443 0.75773 0.76423 0.76650 0.77241 0.77382 0.77630 0.78207 0.78588 0.79023 0.79369 0.80377 0.80660 0.81003 0.81705 0.82351 0.82684 0.83193 0.83580 0.83784 0.84559 0.85341 0.85770 0.86049 0.86730 0.87682 0.88105 0.89053 0.90154 0.90330 0.90945 0.92502 0.92946 0.93381 0.93648 0.94649 0.95140 0.95619 0.96159 0.97050 0.97650 0.98645 0.99011 0.99721 1.00353 1.01034 1.02414 1.02799 1.03632 1.04518 1.04933 1.04991 1.06415 1.06934 1.07273 1.08297 1.08743 1.09014 1.09716 1.10348 1.10904 1.12533 1.13111 1.14328 1.14730 1.15274 1.16180 1.17210 1.17868 1.19190 1.20146 1.20960 1.21483 1.22658 1.27900 1.28395 1.29205 1.29713 1.30704 1.31700 1.32391 1.33568 1.34021 1.35124 1.36161 1.36861 1.37778 1.39417 1.40372 1.41430 1.42313 1.43021 1.43841 1.44536 1.44901 1.46352 1.46729 1.47496 1.48019 1.48092 1.48847 1.49710 1.50581 1.51361 1.52033 1.52500 1.52957 1.53697 1.53885 1.54584 1.54798 1.55442 1.56152 1.56743 1.57117 1.58021 1.58504 1.58994 1.59651 1.60020 1.60243 1.61491 1.61652 1.62302 1.63454 1.64039 1.64203 1.64788 1.65527 1.66508 1.66569 1.67819 1.68394 1.68513 1.69483 1.69632 1.69835 1.71028 1.71559 1.71769 1.72488 1.73428 1.73876 1.74614 1.74904 1.75669 1.76295 1.76718 1.76954 1.77660 1.78427 1.79373 1.80352 1.81046 1.81310 1.82283 1.82927 1.83797 1.84447 1.85562 1.86437 1.87049 1.87866 1.88555 1.89451 1.90560 1.91335 1.91743 1.92519 1.92852 1.93421 1.93702 1.94177 1.95284 1.95742 1.96208 1.96688 1.97737 1.99059 1.99751 1.99911 2.00621 2.01373 2.01810 2.02921 2.03166 2.03365 2.04194 2.04261 2.05597 2.05826 2.06759 2.08137 2.08406 2.09924 2.10384 2.11430 2.11751 2.12551 2.13954 2.14603 2.15534 2.16267 2.18277 2.18460 2.19162 2.20092 2.23375 2.24562 2.25698 2.26642 2.28352 2.28667 2.29564 2.32224 2.34117 2.34441 2.34916 2.35979 2.36710 2.38019 2.39834 2.41194 2.41876 2.42079 2.43341 2.45432 2.46944 2.47419 2.47761 2.49042 2.49452 2.50551 2.51448 2.52181 2.52389 2.53575 2.54230 2.54690 2.55506 2.55917 2.56489 2.57087 2.57603 2.58734 2.59831 2.62266 2.62976 2.63513 2.63755 2.65276 2.65869 2.66358 2.66833 2.67415 2.67809 2.68484 2.69201 2.69653 2.71234 2.71847 2.72434 2.73782 2.74526 2.74907 2.75266 2.75598 2.76280 2.77148 2.77824 2.78091 2.79151 2.80021 2.80282 2.81532 2.81866 2.82174 2.84052 2.84423 2.85304 2.85475 2.86153 2.88234 2.88432 2.88569 2.88802 2.89892 2.91883 2.92822 2.92969 2.93355 2.95005 2.95646 2.96179 2.96433 2.97288 2.99199 2.99507 3.01232 3.03091 3.03600 3.06394 3.07337 3.07915 3.08831 3.10527 3.10726 3.11816 3.12614 3.14287 3.15158 3.16635 3.17360 3.17765 3.19892 3.20473 3.22383 3.22983 3.23330 3.25347 3.27297 3.29028 3.31751 3.35833 3.36822 3.37947 3.38849 3.40618 3.41635 3.46083 3.49023 3.53341 3.55082 3.56457 3.58814 3.61199 3.62019 3.64420 3.66415 3.66656 3.69620 3.70939 3.73268 3.73603 3.77645 3.80220 3.83157 3.83938 3.84691 3.85010 3.85334 3.85693 3.87114 3.93195 4.00185 4.00668 4.04164 4.04710 4.10998 4.13778 4.14384 4.16348 4.16805 4.18218 4.18950 4.24139 4.28454 4.31165 4.32272 4.40239 4.56569 4.60120 4.84792 4.85459 5.10320 5.14174 5.15152 5.29570 5.42110 5.43839 5.66639 5.86459 5.89852 23.59815 23.63016 23.73620 23.81214 23.84316 23.87976 23.89537 23.95053 23.95553 23.96699 23.97345 23.98108 23.98636 24.00006 24.00553 24.02586 24.07932 24.08131 24.09838 24.10770 24.19057 24.19962 24.26727 49.93699 49.98229 50.02826</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="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.043806 -0.306044 -0.037953 0.470338 0.400048 -0.009681 -0.535569 -0.544399 -0.415357 -0.925419 0.436243 -0.601301 -0.885544 -0.022582 0.339934 0.832163 -0.350737 -0.981569 -0.282300 -0.143371 -0.795223 -0.086071 0.405661 -0.419781 0.152515 -0.104959 0.170611 0.193580 0.163186 0.155109 0.158400 0.160232 0.157222 0.160099 0.142991 0.163804 0.150787 0.153203 0.156623 0.167210 0.159989 0.218110 0.214723 0.183361 0.161540 0.170652 0.164608 0.163955 0.181511 0.167859 0.168467 0.159320</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">-2.7022 -1.5849 -1.3538</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4127</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.2069 -147.1788 -156.5488</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.3172 2.0541 2.0853</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4380 0.4660 -8.9040 -12.3172 2.0541 2.0853</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.0036 -50.5585 -11.5435 -9.1797 -36.3589 34.2201 -12.1614 7.7751 -29.6899 -1.2906</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7480.5444 -4750.6566 -852.3405 -163.7869 154.6993 -159.5168 -87.8903 -12.6321 -3.2715 -1985.0670 -1455.4660 -954.6747 18.9882 -18.8563 5.7664</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
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               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Oct-2024</scalar>
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            <parameterList>
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               <parameter dictRef="cc:frameworkgroup">
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                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=2,108=10/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/41=10,42=1,48=1,70=2/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Electronic spectrum Phenothrin_RR CONF32 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">754</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">728</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">728</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1144</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">754</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">94</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2334.1516228719</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0582556135</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H26O3</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">0.2569235 0.1662331 0.1111847</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 728 RedAO= T EigKep= 1.18D-06 NBF= 728</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 727 1.00D-06 EigRej= 9.82D-07 NBFU= 727</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 749 749 749 749 749 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.11706681609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.11706681608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1118.11706682</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.113161726219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.271066498454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.705679377822e+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=  1414426050 LenY=  1413856780</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l914">
                  <module cmlx:templateRef="l914_excitations">
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.6995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">263.82</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11238</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">92</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12083</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.44150</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.50815</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1117.94436183</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.8771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">254.22</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.48270</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.45006</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12801</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.9524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">250.35</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.31841</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.58059</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">4</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.9621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">249.86</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11907</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10516</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.21826</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">5</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">243.55</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11797</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.50512</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.21254</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.23982</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.21930</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10279</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14218</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">6</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.1193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">242.19</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14259</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">92</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16419</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">92</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11049</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10291</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.31941</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.28218</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.27016</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.20381</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.29375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">7</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.2554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">235.92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.58926</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.24836</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11939</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.21374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">8</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.3452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">231.95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11374</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">92</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18029</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">92</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">96</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10662</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.30308</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11396</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10163</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.54407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">9</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.4445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">227.73</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11086</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">92</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10913</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.15687</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13449</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.62121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">10</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.5171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">224.73</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11930</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18756</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">92</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.41648</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.31572</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">93</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.24346</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.20667</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">94</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18689</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT66720.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  8 14:54:01 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
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               </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="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.043806 -0.306044 -0.037953 0.470338 0.400048 -0.009681 -0.535569 -0.544399 -0.415357 -0.925419 0.436243 -0.601301 -0.885544 -0.022582 0.339934 0.832163 -0.350737 -0.981569 -0.282300 -0.143371 -0.795223 -0.086071 0.405661 -0.419781 0.152515 -0.104959 0.170611 0.193580 0.163186 0.155109 0.158400 0.160232 0.157222 0.160099 0.142991 0.163804 0.150787 0.153203 0.156623 0.167210 0.159989 0.218110 0.214723 0.183361 0.161540 0.170652 0.164608 0.163955 0.181511 0.167859 0.168467 0.159320</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7022 -1.5849 -1.3538</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4127</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.2069 -147.1788 -156.5488</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.3172 2.0541 2.0853</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4380 0.4660 -8.9040 -12.3172 2.0541 2.0853</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.0036 -50.5585 -11.5435 -9.1797 -36.3589 34.2201 -12.1614 7.7751 -29.6899 -1.2906</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7480.5444 -4750.6566 -852.3405 -163.7869 154.6993 -159.5168 -87.8903 -12.6321 -3.2715 -1985.0670 -1455.4660 -954.6747 18.9882 -18.8563 5.7664</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="94">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14</scalar>
                           <formula concise="C 23.0 H 26.0 O 3.0" formalCharge="0">
                              <atomArray count="23.0 26.0 3.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2024-10-08T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum Phenothrin_RR CONF32 water</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1118.1170668</scalar>
                           <scalar dataType="xsd:string">RMSD=6.047e-09</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C23H26O3)]</scalar>
                        </list>
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                           <atom elementType="O" id="a1"/>
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                           <scalar dataType="xsd:string">0.7296980995</scalar>
                           <scalar dataType="xsd:string">-2.4132278849</scalar>
                           <scalar dataType="xsd:string">-1.0509706443</scalar>
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                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.1412975141</scalar>
                           <scalar dataType="xsd:string">-2.0180428504</scalar>
                           <scalar dataType="xsd:string">1.0948716125</scalar>
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                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.95581934</scalar>
                           <scalar dataType="xsd:string">2.08082102</scalar>
                           <scalar dataType="xsd:string">-0.3439010723</scalar>
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                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.7590810383</scalar>
                           <scalar dataType="xsd:string">-2.3044021678</scalar>
                           <scalar dataType="xsd:string">-0.1680852395</scalar>
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                           <scalar dataType="xsd:string">-2.4616416887</scalar>
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                           <scalar dataType="xsd:string">0.1149357175</scalar>
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                           <scalar dataType="xsd:string">-0.6805705793</scalar>
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                           <scalar dataType="xsd:string">-1.2338412064</scalar>
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                           <scalar dataType="xsd:string">-2.7280739961</scalar>
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                           <scalar dataType="xsd:string">0.990660665</scalar>
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                        z3="1.862962">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="2.613151"
                        y3="-3.257772"
                        z3="-1.51637">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="2.171289"
                        y3="-3.463851"
                        z3="0.186755">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="1.642758"
                        y3="-0.079301"
                        z3="-1.026963">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="4.616485"
                        y3="-2.749912"
                        z3="0.555791">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="6.023465"
                        y3="-0.803496"
                        z3="1.16366">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="5.2017"
                        y3="1.515732"
                        z3="0.739644">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="1.67825"
                        y3="3.843622"
                        z3="-1.829918">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="1.345823"
                        y3="1.20824"
                        z3="1.539298">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.653503"
                        y3="4.630411"
                        z3="-1.444027">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.976067"
                        y3="1.971542"
                        z3="1.913596">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.988327"
                        y3="3.682398"
                        z3="0.427088">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C23H26O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/23C.3O.26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;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/rA:52nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8492,-2.4185,-1.0361;.2978,-2.0244,1.1197;2.9672,2.139,-.4074;-2.6209,-2.398,-.0764;-2.3569,-.9349,.1907;-1.3414,-1.7414,-.6219;-3.6485,-2.8002,-1.1169;-2.5377,-3.3649,1.0876;-3.1145,.1494,-.479;-.0204,-2.0578,-.0563;-3.7566,1.1645,.1192;-4.493,2.199,-.6922;-3.8227,1.3811,1.6075;2.1996,-2.7542,-.6419;3.0335,-1.5473,-.276;2.5958,-.2538,-.5454;4.2746,-1.7433,.3406;3.3775,.8318,-.156;5.0627,-.6482,.6863;4.6146,.6525,.4508;1.6384,2.4883,-.1709;1.0857,3.4492,-1.0129;.9065,1.9559,.8914;-.2206,3.8836,-.7881;-.4008,2.3913,1.0971;-.9695,3.3545,.2629;-2.0274,-.7333,1.2039;-1.3345,-1.5788,-1.6925;-3.4459,-3.8154,-1.4719;-3.654,-2.1338,-1.9805;-4.6502,-2.7925,-.6748;-3.5261,-3.4614,1.548;-1.8373,-3.0346,1.8541;-2.23,-4.358,.7437;-3.1533,.0955,-1.5641;-5.5542,2.2233,-.4168;-4.42,2.0087,-1.7655;-4.0965,3.2013,-.4921;-3.2575,.6469,2.1814;-4.8654,1.3437,1.9448;-3.4491,2.379,1.863;2.6132,-3.2578,-1.5164;2.1713,-3.4639,.1868;1.6428,-.0793,-1.027;4.6165,-2.7499,.5558;6.0235,-.8035,1.1637;5.2017,1.5157,.7396;1.6783,3.8436,-1.8299;1.3458,1.2082,1.5393;-.6535,4.6304,-1.444;-.9761,1.9715,1.9136;-1.9883,3.6824,.4271;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat</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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Single Point Phenothrin_RR CONF32 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(3df,2p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1404</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">1248</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1248</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1794</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1404</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">94</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2334.1516228719</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0582556135</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H26O3</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">0.2569235 0.1662331 0.1111847</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1248 RedAO= T EigKep= 1.08D-06 NBF= 1248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1244 1.00D-06 EigRej= 9.43D-07 NBFU= 1244</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1369 1369 1369 1369 1369 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.12419530637</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.19323467331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069039366936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.19329267590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058002586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.19350765655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214980658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.19352420310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016546543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.19352827004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004066943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.19352844521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.19352847629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.19352847718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.19352847724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.19352847728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1118.19352848</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.112846395616e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.271124055333e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.705975803642e+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=  1411610926 LenY=  1409638306</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">PT58005.400S</scalar>
               </property>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">-0.593737 -0.808302 -0.839431 0.345847 -0.034125 -0.305807 -0.519979 -0.533991 -0.465607 0.530746 0.693869 -0.466965 -0.747220 0.274656 0.963161 -0.532296 -0.849082 0.698312 -0.103162 -0.455452 0.398624 -0.305913 -0.306946 -0.148249 0.464762 -0.528502 0.149056 0.135475 0.150613 0.162183 0.154504 0.149589 0.167321 0.154359 0.151494 0.167585 0.142160 0.169777 0.165716 0.164971 0.176304 0.187053 0.180730 0.171852 0.154379 0.155563 0.164082 0.159791 0.175227 0.155457 0.151797 0.157751</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6120 -1.5034 -1.4547</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3465</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.2871 -147.0766 -156.2430</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.5454 1.7440 2.3312</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.2485 0.4590 -8.7075 -11.5454 1.7440 2.3312</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.6323 -49.2930 -11.7577 -7.9247 -34.4401 32.9432 -11.1883 7.3148 -29.7804 -1.2980</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7487.2802 -4748.5447 -851.7755 -152.5088 145.7927 -151.5054 -82.6932 -13.1395 -2.1379 -1985.7777 -1454.9625 -954.0211 18.5253 -19.6717 5.7256</array>
                  </list>
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