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        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-BELVIS7</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">APULGAR</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization Bioresmethrin CONF6 gas</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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">51</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">51</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">91</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">91</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">706</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">147</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H26O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H26O3)]</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">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="-3.61292"
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                        z3="-1.29704"/>
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                        x3="-5.04147"
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                        z3="-1.68291"/>
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                        z3="-2.44957"/>
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                        y3="-1.22725"
                        z3="-2.35226"/>
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                        y3="-0.92716"
                        z3="0.55862"/>
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                        id="a32"
                        x3="-4.9112"
                        y3="-2.44072"
                        z3="-0.1342"/>
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                        id="a33"
                        x3="-4.17322"
                        y3="-1.80884"
                        z3="1.33468"/>
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                        id="a34"
                        x3="-2.20152"
                        y3="-3.1927"
                        z3="0.28172"/>
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                        id="a35"
                        x3="0.80969"
                        y3="-3.74584"
                        z3="1.73627"/>
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                        id="a36"
                        x3="-0.86355"
                        y3="-4.31395"
                        z3="1.78561"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.22473"
                        y3="-3.2908"
                        z3="3.07434"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.26834"
                        y3="-1.25801"
                        z3="1.41518"/>
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                        id="a39"
                        x3="0.06383"
                        y3="-0.67708"
                        z3="2.54958"/>
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                        id="a40"
                        x3="-0.0059"
                        y3="-0.18664"
                        z3="0.85768"/>
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                        id="a41"
                        x3="-1.18528"
                        y3="4.04815"
                        z3="1.39885"/>
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                        id="a42"
                        x3="-1.38185"
                        y3="3.93247"
                        z3="-0.35247"/>
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                        id="a43"
                        x3="0.63334"
                        y3="2.46542"
                        z3="-1.76486"/>
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                        id="a44"
                        x3="1.13744"
                        y3="2.84906"
                        z3="2.50183"/>
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                        id="a45"
                        x3="4.26205"
                        y3="1.54078"
                        z3="-0.72793"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.21042"
                        y3="1.46185"
                        z3="-2.12619"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.80891"
                        y3="-0.47469"
                        z3="0.43826"/>
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                        id="a48"
                        x3="1.38864"
                        y3="-0.41451"
                        z3="-2.12378"/>
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                        id="a49"
                        x3="4.51748"
                        y3="-2.89791"
                        z3="0.77043"/>
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                        id="a50"
                        x3="1.09489"
                        y3="-2.83409"
                        z3="-1.79516"/>
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                        id="a51"
                        x3="2.66262"
                        y3="-4.09104"
                        z3="-0.35172"/>
               </atomArray>
               <bondArray/>
               <formula concise="C22H26O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</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=1/22C.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;1;2;3;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/rA:51nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9252,2.2781,.8025;-1.931,1.717,-1.3636;2.3258,2.0953,.9878;-3.6129,-.7582,-.485;-2.1661,-1.1082,-.3896;-2.6818,.1534,.286;-4.1871,-.3436,-1.8177;-4.5944,-1.5254,.3701;-1.671,-2.2532,.4156;-2.1686,1.4437,-.2147;-.6284,-2.2328,1.2486;-.2141,-3.4647,1.9953;.2079,-1.0202,1.5211;-1.0623,3.3913,.5388;.3438,2.9155,.4184;1.0136,2.4506,-.7571;1.1998,2.6728,1.4399;2.2054,1.9559,-.3503;3.2758,1.2129,-1.0651;3.1292,-.2805,-.8767;3.9966,-.9916,-.0585;2.0857,-.9607,-1.4986;3.8315,-2.3576,.1311;1.9167,-2.3222,-1.3126;2.7921,-3.0263,-.4963;-1.6012,-.9042,-1.297;-2.7711,.0995,1.3646;-5.0415,.3223,-1.6829;-3.4646,.1651,-2.4496;-4.5414,-1.2272,-2.3523;-5.4874,-.9272,.5586;-4.9112,-2.4407,-.1342;-4.1732,-1.8088,1.3347;-2.2015,-3.1927,.2817;.8097,-3.7458,1.7363;-.8636,-4.314,1.7856;-.2247,-3.2908,3.0743;1.2683,-1.258,1.4152;.0638,-.6771,2.5496;-.0059,-.1866,.8577;-1.1853,4.0481,1.3988;-1.3819,3.9325,-.3525;.6333,2.4654,-1.7649;1.1374,2.8491,2.5018;4.2621,1.5408,-.7279;3.2104,1.4619,-2.1262;4.8089,-.4747,.4383;1.3886,-.4145,-2.1238;4.5175,-2.8979,.7704;1.0949,-2.8341,-1.7952;2.6626,-4.091,-.3517;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500873/Gau-361606.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500873/"</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 opt freq</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=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=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=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=5/2</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 Bioresmethrin CONF6 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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 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="51">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 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="51">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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">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 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">10 14 10 17 18 5 6 7 8 6 9 26 10 27 28 29 30 31 32 33 11 34 12 13 35 36 37 38 39 40 15 41 42 16 17 18 43 44 19 20 45 46 21 22 23 47 24 48 25 49 25 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.338 1.433 1.2046 1.3439 1.3508 1.4916 1.5141 1.5092 1.511 1.5212 1.4848 1.0883 1.4761 1.0837 1.0916 1.0863 1.0919 1.0913 1.092 1.09 1.3347 1.0872 1.4989 1.4979 1.0928 1.0895 1.093 1.092 1.0937 1.0866 1.4892 1.0892 1.0906 1.4307 1.3547 1.3529 1.0772 1.0783 1.4862 1.5124 1.0927 1.0918 1.3884 1.3922 1.3889 1.0834 1.3845 1.084 1.386 1.0823 1.3887 1.0818 1.0822</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 28 28 29 4 4 4 31 31 32 5 5 11 1 1 2 9 9 12 11 11 11 35 35 36 11 11 11 38 38 39 1 1 1 15 15 41 14 14 16 15 15 18 3 3 15 3 3 16 18 18 18 20 20 45 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24</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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 18 7 8 7 8 8 9 26 9 26 26 10 27 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 11 34 34 2 6 6 12 13 13 35 36 37 36 37 37 38 39 40 39 40 40 15 41 42 41 42 42 16 17 17 18 43 43 15 44 44 16 19 19 20 45 46 45 46 46 21 22 22 23 47 47 24 48 48 25 49 49 25 50 50 24 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">117.0048 107.6272 119.3431 118.3337 121.2161 114.6429 113.0868 122.6279 113.9661 120.7843 113.0065 115.0633 124.5667 115.2286 117.1609 115.3887 114.187 110.8774 112.9087 109.4778 107.8616 107.4722 108.0563 110.5406 110.6505 112.4498 107.569 107.8122 107.6302 125.9542 115.9021 118.1219 123.21 110.5191 126.1847 120.9423 124.1993 114.8582 110.6271 112.3367 110.9976 108.197 106.4997 107.9517 110.38 110.5808 113.583 106.7056 107.389 107.911 109.5901 104.7822 111.0656 111.2926 111.6616 108.2378 127.7581 126.3615 105.3955 106.5115 126.7908 126.6772 110.6621 116.7408 132.5964 109.7992 117.6309 132.2695 111.3434 110.5934 108.0784 110.2003 109.8976 106.5908 121.2395 119.962 118.7714 120.6549 119.6219 119.723 120.7922 119.5699 119.6312 120.1273 119.7534 120.1194 120.0432 119.8794 120.0738 119.6099 120.2612 120.1289</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 18 18 17 17 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 26 26 4 4 6 6 26 26 4 4 5 5 27 27 5 5 34 34 9 9 9 13 13 13 9 9 9 12 12 12 1 1 41 41 42 42 14 14 17 17 14 14 16 16 15 15 43 43 3 3 3 16 16 16 18 18 45 45 46 46 19 19 22 22 19 19 21 21 20 20 47 47 20 20 48 48 21 21 49 49 22 22 50 50</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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">10 10 14 14 14 17 17 18 18 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 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">2 6 15 41 42 15 44 16 19 9 26 9 26 10 27 10 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 27 10 27 11 34 11 34 11 34 1 2 1 2 1 2 12 13 12 13 35 36 37 35 36 37 38 39 40 38 39 40 16 17 16 17 16 17 18 43 18 43 3 44 3 44 3 19 3 19 20 45 46 20 45 46 21 22 21 22 21 22 23 47 23 47 24 48 24 48 25 49 25 49 25 50 25 50 24 51 24 51 23 51 23 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-15.2321 161.5791 -73.2976 167.1942 50.5471 -0.0706 179.672 0.4814 -173.9956 -138.9207 7.6995 5.5863 152.2066 -5.1432 145.8607 -146.6288 4.3751 -152.1029 -30.934 89.4892 -80.3833 40.7856 161.2088 61.6449 -177.1862 -56.763 154.64 -86.302 34.0912 85.8865 -155.0555 -34.6623 -58.739 60.3191 -179.2878 131.6954 -7.1751 -10.3656 -149.236 -134.4574 47.2813 -62.0823 119.6564 79.2542 -99.0072 151.1627 -32.143 -139.4563 37.2379 -0.1054 176.5889 -179.1926 0.9946 -0.966 179.2212 119.7915 -1.2331 -122.2052 -60.3792 178.5963 57.6242 -130.0628 112.0943 -9.3963 50.1142 -67.7288 170.7807 88.1099 -82.7125 -156.4629 32.7147 -35.3848 153.7928 -171.7312 6.7022 0.6131 179.0465 172.1484 -7.5393 -0.3363 179.976 -0.6789 172.7043 -179.1146 -5.7314 77.2814 -45.5972 -161.926 -95.6895 141.4319 25.1031 -107.0733 71.0127 16.0304 -165.8836 133.2072 -48.7068 178.452 -1.4319 0.3438 -179.5401 -178.4575 0.5999 -0.3244 178.7329 -0.1286 179.8685 179.7552 -0.2477 0.0889 179.3922 -178.9679 0.3354 -0.1123 179.8734 179.8906 -0.1237 0.1318 -179.8539 -179.1701 0.8441</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">731</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">706</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1108</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">731</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2274.3148567907</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 706 RedAO= T EigKep= 1.09D-06 NBF= 706</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 706 1.00D-06 EigRej= -1.00D+00 NBFU= 706</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 21 out of a maximum of 276</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="147">0.00191 0.00267 0.00347 0.00628 0.00740 0.00780 0.00801 0.00951 0.01275 0.01412 0.01564 0.01689 0.01751 0.01872 0.02038 0.02085 0.02142 0.02225 0.02240 0.02251 0.02252 0.02262 0.02274 0.02298 0.02331 0.02441 0.02534 0.02634 0.02972 0.03356 0.03622 0.04329 0.04648 0.04908 0.05590 0.05620 0.05675 0.05821 0.05921 0.06586 0.06850 0.06950 0.07104 0.07389 0.07412 0.07778 0.08075 0.09423 0.09935 0.10752 0.11036 0.11632 0.12962 0.13346 0.15536 0.15736 0.15955 0.15980 0.15988 0.15992 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16012 0.16036 0.16060 0.16086 0.16360 0.16515 0.16863 0.18825 0.19207 0.21982 0.22005 0.22277 0.22840 0.23049 0.23497 0.23651 0.24184 0.24809 0.24947 0.25147 0.25451 0.25578 0.26032 0.28484 0.30067 0.31238 0.31436 0.31548 0.32120 0.32639 0.32805 0.33636 0.33709 0.34358 0.34416 0.34498 0.34512 0.34546 0.34587 0.34615 0.34633 0.34644 0.34698 0.34726 0.34837 0.34843 0.34878 0.35048 0.35072 0.35160 0.35344 0.35508 0.35549 0.35571 0.35619 0.35722 0.35748 0.35808 0.36130 0.36252 0.36377 0.38715 0.40150 0.43099 0.43246 0.43837 0.47205 0.47351 0.47744 0.47848 0.49639 0.50447 0.55570 0.56177 0.57687 0.61640 1.02625 1.77146</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.71679650e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">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 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">0.000018 0.000003 0.001026 0.000266</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">-8.583994e-09</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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">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 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">10 14 10 17 18 5 6 7 8 6 9 26 10 27 28 29 30 31 32 33 11 34 12 13 35 36 37 38 39 40 15 41 42 16 17 18 43 44 19 20 45 46 21 22 23 47 24 48 25 49 25 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3584 1.4595 1.2129 1.3625 1.3723 1.5015 1.5276 1.5177 1.5194 1.5426 1.4904 1.0881 1.4765 1.0823 1.0948 1.0885 1.095 1.0941 1.0951 1.092 1.3397 1.0884 1.5062 1.5057 1.0957 1.0923 1.0965 1.0936 1.0967 1.088 1.4931 1.0889 1.0904 1.4392 1.361 1.3582 1.0772 1.0775 1.4921 1.5222 1.0933 1.0932 1.3956 1.399 1.3959 1.085 1.3912 1.0853 1.393 1.0844 1.3954 1.0837 1.084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 17 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 28 28 29 4 4 4 31 31 32 5 5 11 1 1 2 9 9 12 11 11 11 35 35 36 11 11 11 38 38 39 1 1 1 15 15 41 14 14 16 15 15 18 3 3 15 3 3 16 18 18 18 20 20 45 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24</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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 18 7 8 7 8 8 9 26 9 26 26 10 27 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 11 34 34 2 6 6 12 13 13 35 36 37 36 37 37 38 39 40 39 40 40 15 41 42 41 42 42 16 17 17 18 43 43 15 44 44 16 19 19 20 45 46 45 46 46 21 22 22 23 47 47 24 48 48 25 49 49 25 50 50 24 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">116.2252 107.2648 119.0629 118.4056 120.4581 114.8501 113.3807 123.6229 113.7441 120.5256 111.5825 115.4933 124.9296 116.1622 116.0515 115.3528 113.9291 110.5295 112.0448 109.463 108.0001 107.8035 108.8879 110.2876 110.2788 112.2204 107.8195 108.2105 107.8821 125.4723 116.0933 118.4187 122.9268 110.3007 126.6191 121.3488 123.8768 114.7738 110.2688 112.2201 110.6895 108.515 106.6516 108.3046 110.2592 110.2383 113.3931 106.8848 107.8434 107.974 109.8662 104.0141 109.2986 111.868 111.7709 109.724 127.053 126.7849 105.7739 106.8186 126.0969 127.0265 110.4925 116.3097 133.1968 109.6475 116.9619 133.0858 111.819 109.6104 108.0778 110.1269 109.7476 107.3343 121.1764 119.9872 118.7952 120.606 119.57 119.822 120.7978 119.4141 119.7742 120.141 119.754 120.1047 120.0347 119.8746 120.0847 119.6253 120.2451 120.1291</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 18 18 17 17 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 26 26 4 4 6 6 26 26 4 4 5 5 27 27 5 5 34 34 9 9 9 13 13 13 9 9 9 12 12 12 1 1 41 41 42 42 14 14 17 17 14 14 16 16 15 15 43 43 3 3 3 16 16 16 18 18 45 45 46 46 19 19 22 22 19 19 21 21 20 20 47 47 20 20 48 48 21 21 49 49 22 22 50</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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">10 10 14 14 14 17 17 18 18 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 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">2 6 15 41 42 15 44 16 19 9 26 9 26 10 27 10 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 27 10 27 11 34 11 34 11 34 1 2 1 2 1 2 12 13 12 13 35 36 37 35 36 37 38 39 40 38 39 40 16 17 16 17 16 17 18 43 18 43 3 44 3 44 3 19 3 19 20 45 46 20 45 46 21 22 21 22 21 22 23 47 23 47 24 48 24 48 25 49 25 49 25 50 25 50 24 51 24 51 23 51 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-14.1547 161.6116 -73.3364 166.7714 49.6453 -0.0022 179.6821 0.3353 -174.1565 -140.3198 8.6831 4.4368 153.4397 -7.0752 146.3399 -148.3076 5.1075 -154.2694 -33.7627 87.1359 -82.4533 38.0534 158.952 59.3024 179.8091 -59.2923 154.6311 -86.3952 33.9062 85.2795 -155.7468 -35.4454 -58.7026 60.271 -179.4275 129.5987 -7.39 -10.8072 -147.796 -139.495 41.9744 -66.9716 114.4978 71.9883 -106.5423 157.395 -27.0329 -134.1281 41.444 3.4635 179.0357 -178.7537 1.5347 -0.2541 -179.9658 120.1639 -0.9357 -122.0618 -60.0998 178.8007 57.6745 -128.3607 113.8606 -7.3267 51.9105 -65.8681 172.9445 84.4762 -87.3373 -160.5335 27.653 -37.0374 151.149 -172.6933 4.6885 0.5008 177.8827 172.9119 -6.6999 -0.3062 -179.9181 -0.5175 172.7551 -177.8676 -4.595 80.6002 -41.8196 -158.5002 -92.2895 145.2907 28.6101 -105.354 72.2835 16.7703 -165.5923 134.7212 -47.6414 177.7611 -1.7201 0.0961 -179.3851 -177.7591 0.8831 -0.0656 178.5765 -0.0319 -179.842 179.448 -0.3621 -0.0294 179.0805 -178.6667 0.4432 -0.0643 -179.8116 179.7452 -0.0022 0.0946 179.8423 -179.0134</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0609779852</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">C22H26O3</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="-2.004076"
                                 y3="2.191335"
                                 z3="0.885417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.976848"
                                 y3="1.720646"
                                 z3="-1.301971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.250355"
                                 y3="2.207338"
                                 z3="1.082751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.538671"
                                 y3="-0.867389"
                                 z3="-0.533841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.076823"
                                 y3="-1.150546"
                                 z3="-0.446156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.655003"
                                 y3="0.055584"
                                 z3="0.27835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.128843"
                                 y3="-0.426386"
                                 z3="-1.850945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.483884"
                                 y3="-1.71605"
                                 z3="0.284454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.528668"
                                 y3="-2.302492"
                                 z3="0.313497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.203841"
                                 y3="1.388841"
                                 z3="-0.166388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.490492"
                                 y3="-2.265919"
                                 z3="1.151449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.018765"
                                 y3="-3.506124"
                                 z3="1.84869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.285045"
                                 y3="-1.026568"
                                 z3="1.477524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.195605"
                                 y3="3.354997"
                                 z3="0.671725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.232216"
                                 y3="2.953379"
                                 z3="0.538367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.927012"
                                 y3="2.570448"
                                 z3="-0.652192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.096316"
                                 y3="2.710416"
                                 z3="1.552957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.140318"
                                 y3="2.117766"
                                 z3="-0.260577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.247491"
                                 y3="1.457777"
                                 z3="-1.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.173256"
                                 y3="-0.047545"
                                 z3="-0.874293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.072046"
                                 y3="-0.748951"
                                 z3="-0.081956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.165755"
                                 y3="-0.751205"
                                 z3="-1.528485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.973068"
                                 y3="-2.127999"
                                 z3="0.050418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.06262"
                                 y3="-2.12583"
                                 z3="-1.399411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.969099"
                                 y3="-2.819878"
                                 z3="-0.608722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.520039"
                                 y3="-0.882049"
                                 z3="-1.341844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.744469"
                                 y3="-0.047099"
                                 z3="1.353442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.014927"
                                 y3="0.191159"
                                 z3="-1.692855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.430297"
                                 y3="0.142402"
                                 z3="-2.458016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.438274"
                                 y3="-1.303363"
                                 z3="-2.423095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.405419"
                                 y3="-1.170096"
                                 z3="0.493252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.754484"
                                 y3="-2.623995"
                                 z3="-0.258604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.051982"
                                 y3="-2.018328"
                                 z3="1.23845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.012537"
                                 y3="-3.260233"
                                 z3="0.138576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.018178"
                                 y3="-3.726344"
                                 z3="1.583074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.625565"
                                 y3="-4.376485"
                                 z3="1.601226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.040671"
                                 y3="-3.377707"
                                 z3="2.933931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.356104"
                                 y3="-1.208055"
                                 z3="1.366792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.121786"
                                 y3="-0.733619"
                                 z3="2.518548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.03273"
                                 y3="-0.177608"
                                 z3="0.847961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.352682"
                                 y3="3.969003"
                                 z3="1.557513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.538781"
                                 y3="3.916424"
                                 z3="-0.197973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.549107"
                                 y3="2.608479"
                                 z3="-1.66019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.022708"
                                 y3="2.839398"
                                 z3="2.620963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.215756"
                                 y3="1.818823"
                                 z3="-0.645379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.172897"
                                 y3="1.746864"
                                 z3="-2.050573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.856945"
                                 y3="-0.214236"
                                 z3="0.439376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.444545"
                                 y3="-0.214131"
                                 z3="-2.133853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.682859"
                                 y3="-2.6604"
                                 z3="0.670164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.267985"
                                 y3="-2.65663"
                                 z3="-1.906472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.891204"
                                 y3="-3.894661"
                                 z3="-0.508741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C22H26O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/22C.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;1;2;3;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/rA:51nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0041,2.1913,.8854;-1.9768,1.7206,-1.302;2.2504,2.2073,1.0828;-3.5387,-.8674,-.5338;-2.0768,-1.1505,-.4462;-2.655,.0556,.2783;-4.1288,-.4264,-1.8509;-4.4839,-1.7161,.2845;-1.5287,-2.3025,.3135;-2.2038,1.3888,-.1664;-.4905,-2.2659,1.1514;-.0188,-3.5061,1.8487;.285,-1.0266,1.4775;-1.1956,3.355,.6717;.2322,2.9534,.5384;.927,2.5704,-.6522;1.0963,2.7104,1.553;2.1403,2.1178,-.2606;3.2475,1.4578,-1.0003;3.1733,-.0475,-.8743;4.072,-.749,-.082;2.1658,-.7512,-1.5285;3.9731,-2.128,.0504;2.0626,-2.1258,-1.3994;2.9691,-2.8199,-.6087;-1.52,-.882,-1.3418;-2.7445,-.0471,1.3534;-5.0149,.1912,-1.6929;-3.4303,.1424,-2.458;-4.4383,-1.3034,-2.4231;-5.4054,-1.1701,.4933;-4.7545,-2.624,-.2586;-4.052,-2.0183,1.2385;-2.0125,-3.2602,.1386;1.0182,-3.7263,1.5831;-.6256,-4.3765,1.6012;-.0407,-3.3777,2.9339;1.3561,-1.2081,1.3668;.1218,-.7336,2.5185;.0327,-.1776,.848;-1.3527,3.969,1.5575;-1.5388,3.9164,-.198;.5491,2.6085,-1.6602;1.0227,2.8394,2.621;4.2158,1.8188,-.6454;3.1729,1.7469,-2.0506;4.8569,-.2142,.4394;1.4445,-.2141,-2.1339;4.6829,-2.6604,.6702;1.268,-2.6566,-1.9065;2.8912,-3.8947,-.5087;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2787705 0.1948685 0.1387348</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-19.19398 -19.16464 -19.10411 -10.29658 -10.23628 -10.22738 -10.22291 -10.19316 -10.19048 -10.18741 -10.18274 -10.18203 -10.17853 -10.17768 -10.17621 -10.17601 -10.17541 -10.17533 -10.17435 -10.16663 -10.16170 -10.15981 -10.15873 -10.15369 -10.15275 -1.12999 -1.11373 -1.02292 -0.89003 -0.87097 -0.82473 -0.81093 -0.80889 -0.76022 -0.75386 -0.74721 -0.73144 -0.69976 -0.69166 -0.69036 -0.68721 -0.64060 -0.61505 -0.59930 -0.59892 -0.58037 -0.56104 -0.54190 -0.52819 -0.52412 -0.51972 -0.50318 -0.49078 -0.47805 -0.47198 -0.46817 -0.46096 -0.45846 -0.45453 -0.44408 -0.44025 -0.43209 -0.43137 -0.42819 -0.42131 -0.41755 -0.41062 -0.40557 -0.40294 -0.39329 -0.38870 -0.38552 -0.38258 -0.37619 -0.36945 -0.36788 -0.36038 -0.35666 -0.35203 -0.35000 -0.34493 -0.33714 -0.31113 -0.29586 -0.28698 -0.28481 -0.27410 -0.26179 -0.25792 -0.23601 -0.22956</array>
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2.88754 2.89037 2.89287 2.90524 2.90775 2.91739 2.92774 2.93060 2.93616 2.94803 2.95458 2.96426 2.96860 2.97798 2.98147 3.01045 3.01222 3.01566 3.03153 3.04209 3.04935 3.05517 3.08988 3.09263 3.10677 3.12027 3.13767 3.13811 3.15421 3.17358 3.18622 3.19071 3.19365 3.20165 3.21857 3.22996 3.23407 3.24265 3.26192 3.27276 3.28863 3.30505 3.33693 3.38841 3.39936 3.40652 3.42674 3.43603 3.45766 3.51164 3.54494 3.57523 3.58343 3.63275 3.65663 3.65852 3.66821 3.69008 3.70688 3.73389 3.74187 3.74556 3.79049 3.80053 3.83303 3.83850 3.85639 3.85668 3.85755 3.85922 3.86646 3.89098 3.90218 4.00031 4.03333 4.04729 4.07456 4.10165 4.14488 4.16510 4.16966 4.18243 4.28725 4.30276 4.32706 4.34475 4.36178 4.38114 4.43679 4.58609 4.62825 4.86215 5.06266 5.12612 5.17813 5.30597 5.43820 5.51546 5.69726 5.86397 5.93087 23.64818 23.73350 23.73618 23.84798 23.85360 23.87207 23.89719 23.91009 23.93004 23.97168 23.98129 23.99634 24.00818 24.01539 24.03209 24.03653 24.11961 24.12425 24.19683 24.22500 24.23284 24.29459 49.93507 49.94990 50.06148</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">0.5289 -0.6505 1.2235</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4832</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.0912 -144.7110 -150.1347</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1220 -0.3278 2.0054</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.4456 2.9346 -2.4891 2.1220 -0.3278 2.0054</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.1574 18.1168 18.0823 -8.0511 0.5974 14.3956 -0.9224 16.2319 13.8814 -19.6013</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6119.8274 -3956.2774 -1232.3676 30.7049 96.7103 -103.5002 51.3325 20.3239 29.2888 -1708.7628 -1308.7020 -872.0149 -42.8511 9.4384 35.1240</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">C22H26O3</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="-2.068703"
                                 y3="2.160923"
                                 z3="0.926786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.057449"
                                 y3="1.695333"
                                 z3="-1.284697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.256658"
                                 y3="2.317606"
                                 z3="0.997724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.489222"
                                 y3="-0.988235"
                                 z3="-0.545715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.010459"
                                 y3="-1.185059"
                                 z3="-0.375339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.707641"
                                 y3="0.010967"
                                 z3="0.305264">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.027335"
                                 y3="-0.584759"
                                 z3="-1.906197">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.432771"
                                 y3="-1.889399"
                                 z3="0.23284">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.412201"
                                 y3="-2.27805"
                                 z3="0.4424">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.280732"
                                 y3="1.351374"
                                 z3="-0.14317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.349988"
                                 y3="-2.153122"
                                 z3="1.249231">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.195556"
                                 y3="-3.330221"
                                 z3="2.014443">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.385243"
                                 y3="-0.858582"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.262134"
                                 y3="3.352829"
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                              </property>
                           </atom>
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                                 y3="2.969929"
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                              </property>
                           </atom>
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                                 id="a16"
                                 x3="0.813262"
                                 y3="2.522827"
                                 z3="-0.692204">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.097275"
                                 y3="2.825088"
                                 z3="1.502443">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.067982"
                                 y3="2.132323"
                                 z3="-0.348887">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.165645"
                                 y3="1.454875"
                                 z3="-1.098901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.113105"
                                 y3="-0.057605"
                                 z3="-0.935208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.023105"
                                 y3="-0.727727"
                                 z3="-0.116271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.110002"
                                 y3="-0.795492"
                                 z3="-1.572782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.93529"
                                 y3="-2.109463"
                                 z3="0.061867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.018256"
                                 y3="-2.172588"
                                 z3="-1.397671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.933469"
                                 y3="-2.835016"
                                 z3="-0.578681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.424436"
                                 y3="-0.869798"
                                 z3="-1.236259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.832943"
                                 y3="-0.074159"
                                 z3="1.376891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.977617"
                                 y3="-0.051561"
                                 z3="-1.800476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.33641"
                                 y3="0.062504"
                                 z3="-2.443253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.211784"
                                 y3="-1.481937"
                                 z3="-2.506333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.395199"
                                 y3="-1.391302"
                                 z3="0.383314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.617693"
                                 y3="-2.815133"
                                 z3="-0.322112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.031703"
                                 y3="-2.159772"
                                 z3="1.211848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.876667"
                                 y3="-3.257559"
                                 z3="0.345462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.237606"
                                 y3="-3.516758"
                                 z3="1.73175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.380424"
                                 y3="-4.24119"
                                 z3="1.836856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.193951"
                                 y3="-3.126299"
                                 z3="3.09183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.457673"
                                 y3="-0.999051"
                                 z3="1.312637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.260461"
                                 y3="-0.527044"
                                 z3="2.512376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.052335"
                                 y3="-0.053654"
                                 z3="0.822577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.417518"
                                 y3="3.962003"
                                 z3="1.572984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.646571"
                                 y3="3.87572"
                                 z3="-0.192232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.361229"
                                 y3="2.468292"
                                 z3="-1.668495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.083621"
                                 y3="3.022737"
                                 z3="2.561526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.132134"
                                 y3="1.836679"
                                 z3="-0.759249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.065589"
                                 y3="1.71571"
                                 z3="-2.155798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.800016"
                                 y3="-0.166405"
                                 z3="0.39226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.382961"
                                 y3="-0.281504"
                                 z3="-2.193319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.648126"
                                 y3="-2.615776"
                                 z3="0.703368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.226203"
                                 y3="-2.727365"
                                 z3="-1.886876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.861849"
                                 y3="-3.907652"
                                 z3="-0.439122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C22H26O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/22C.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;1;2;3;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/rA:51nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0687,2.1609,.9268;-2.0574,1.6953,-1.2847;2.2567,2.3176,.9977;-3.4892,-.9882,-.5457;-2.0105,-1.1851,-.3753;-2.7076,.011,.3053;-4.0273,-.5848,-1.9062;-4.4328,-1.8894,.2328;-1.4122,-2.278,.4424;-2.2807,1.3514,-.1432;-.35,-2.1531,1.2492;.1956,-3.3302,2.0144;.3852,-.8586,1.4745;-1.2621,3.3528,.6839;.1712,2.9699,.5157;.8133,2.5228,-.6922;1.0973,2.8251,1.5024;2.068,2.1323,-.3489;3.1656,1.4549,-1.0989;3.1131,-.0576,-.9352;4.0231,-.7277,-.1163;2.11,-.7955,-1.5728;3.9353,-2.1095,.0619;2.0183,-2.1726,-1.3977;2.9335,-2.835,-.5787;-1.4244,-.8698,-1.2363;-2.8329,-.0742,1.3769;-4.9776,-.0516,-1.8005;-3.3364,.0625,-2.4433;-4.2118,-1.4819,-2.5063;-5.3952,-1.3913,.3833;-4.6177,-2.8151,-.3221;-4.0317,-2.1598,1.2118;-1.8767,-3.2576,.3455;1.2376,-3.5168,1.7317;-.3804,-4.2412,1.8369;.194,-3.1263,3.0918;1.4577,-.9991,1.3126;.2605,-.527,2.5124;.0523,-.0537,.8226;-1.4175,3.962,1.573;-1.6466,3.8757,-.1922;.3612,2.4683,-1.6685;1.0836,3.0227,2.5615;4.1321,1.8367,-.7592;3.0656,1.7157,-2.1558;4.8,-.1664,.3923;1.383,-.2815,-2.1933;4.6481,-2.6158,.7034;1.2262,-2.7274,-1.8869;2.8618,-3.9077,-.4391;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2763194 0.1970513 0.1406427</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= 731 731 731 731 731 MxSgAt= 51 MxSgA2= 51.</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= 706 RedAO= T EigKep= 1.07D-06 NBF= 706</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 706 1.00D-06 EigRej= -1.00D+00 NBFU= 706</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= 731 731 731 731 731 MxSgAt= 51 MxSgA2= 51.</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">2.08096693e-01 -2.55930808e-01 4.81360649e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">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 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">-0.005127925 0.001183807 0.013621929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003599437 0.002844022 -0.014003198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013688607 -0.005137440 0.010204117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005443866 -0.002099002 -0.002706237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005445446 -0.006185898 -0.004069710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000637618 0.006665032 0.006505583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000955849 0.001320722 -0.003799070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002701895 -0.002067631 0.002802089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001139839 -0.001646436 -0.001472792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006074114 -0.010373998 0.000695868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000737987 -0.000918328 0.000694149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000986785 -0.002939668 0.001346927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002412054 0.003451921 -0.000496974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006116954 0.012328594 -0.000323807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003682351 0.002501488 -0.001998996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004324377 0.001313111 -0.007354729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007635236 0.005809277 0.013290716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004088224 -0.001308284 -0.013120045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002983718 0.002278209 -0.001740718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000700287 0.001400998 -0.001051195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004348911 0.001992689 0.002648174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003741357 0.001961270 -0.003492034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003109105 -0.002675099 0.003163869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003814974 -0.002563369 -0.002269438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000813112 -0.005333592 0.000611708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070586 0.001496319 0.000112389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000858713 0.001148833 -0.000675397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001712814 0.001436740 0.000531347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002051884 0.001565867 0.000282799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000784779 -0.002090532 -0.000734481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001648528 0.001454214 0.000001204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000397882 -0.001700305 -0.001246709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000960845 -0.000428814 0.001048221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000879426 -0.000635071 -0.000167666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002177863 -0.000146048 -0.000594686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001332613 -0.001354537 -0.000589812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095943 0.000812437 0.002333675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001478081 -0.000607835 -0.000268018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000384763 0.000464725 0.002058243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000733155 0.000889592 -0.000751727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000455468 -0.000576038 0.001121515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001230168 -0.001979519 -0.001375610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000995671 -0.000559766 0.000131614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000300369 -0.000358485 -0.000295680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000203056 0.000513224 0.001461417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000740632 0.000129680 -0.001011463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000870762 0.000743010 0.000566777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000569216 0.000804266 -0.000348512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000956470 -0.000802488 0.000994071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001172907 -0.000662011 -0.000610612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000245620 -0.001359850 0.000340915</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.014003198</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003769760</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">-1079.97855811096</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.97855937945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001268488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.97855936929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.97855939652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.97855939726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.97855939725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.97855939720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.97855939730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</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">-1079.97855940</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">1.075278024634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.060554855037e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.631834433413e+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=  1414494764 LenY=  1413959672</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">PT275003S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  9 22:56:15 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="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">0.095140 -0.188451 0.091437 0.469114 0.011783 0.014189 -0.494355 -0.496888 -0.790400 -0.616000 0.940397 -0.486969 -0.888746 -0.473755 0.976532 -0.729507 -0.399754 0.473742 -0.809636 0.931963 -0.354183 -0.559937 -0.227666 -0.047553 -0.261302 0.189327 0.170838 0.142708 0.165670 0.137194 0.148392 0.143652 0.146868 0.111822 0.151542 0.133661 0.149355 0.166058 0.161138 0.176406 0.159398 0.177868 0.141791 0.133462 0.154866 0.166785 0.109972 0.118427 0.124195 0.117323 0.122089</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="91">-19.19247 -19.16264 -19.10614 -10.29901 -10.23756 -10.23055 -10.22594 -10.19722 -10.19316 -10.19073 -10.18587 -10.18537 -10.18224 -10.18065 -10.17923 -10.17887 -10.17834 -10.17748 -10.17743 -10.16906 -10.16446 -10.16139 -10.16068 -10.15520 -10.15287 -1.11670 -1.10217 -1.01701 -0.88440 -0.86827 -0.82202 -0.80825 -0.80618 -0.75707 -0.75299 -0.74450 -0.72776 -0.69879 -0.69082 -0.68838 -0.68540 -0.63896 -0.61463 -0.59891 -0.59500 -0.57697 -0.55958 -0.53970 -0.52555 -0.52335 -0.51817 -0.50094 -0.48577 -0.47592 -0.46948 -0.46645 -0.45902 -0.45746 -0.45212 -0.44262 -0.43937 -0.43076 -0.42992 -0.42828 -0.42032 -0.41739 -0.41125 -0.40469 -0.40199 -0.39373 -0.38811 -0.38477 -0.38232 -0.37627 -0.36871 -0.36853 -0.35907 -0.35729 -0.35216 -0.35096 -0.34677 -0.33587 -0.30967 -0.29550 -0.28700 -0.28483 -0.27468 -0.26208 -0.25789 -0.23465 -0.23030</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="615">-0.02472 -0.02150 -0.01289 -0.00450 -0.00228 0.00561 0.00794 0.01202 0.01713 0.02206 0.02340 0.02616 0.03185 0.03386 0.03873 0.04055 0.04156 0.04576 0.05022 0.05099 0.05358 0.05684 0.06391 0.06550 0.06880 0.07064 0.07555 0.07786 0.07993 0.08231 0.08747 0.09182 0.09539 0.09766 0.10236 0.10701 0.10989 0.11206 0.11485 0.11647 0.11985 0.12262 0.12621 0.12948 0.13336 0.13362 0.13537 0.14051 0.14205 0.14612 0.14754 0.15232 0.15411 0.15746 0.16113 0.16235 0.16378 0.16692 0.16917 0.16970 0.17204 0.17353 0.17750 0.17963 0.18190 0.18313 0.18474 0.18806 0.19066 0.19322 0.19527 0.19746 0.19891 0.20164 0.20384 0.20576 0.20672 0.20977 0.20996 0.21473 0.21692 0.21827 0.22139 0.22457 0.22598 0.22783 0.23130 0.23409 0.23683 0.23826 0.24013 0.24354 0.24503 0.24542 0.24896 0.24985 0.25111 0.25221 0.25386 0.25643 0.25963 0.26525 0.26575 0.26814 0.27005 0.27260 0.27733 0.27998 0.28105 0.28322 0.28681 0.28953 0.29348 0.29688 0.30073 0.30427 0.30808 0.31106 0.31165 0.31669 0.31888 0.32441 0.32820 0.33020 0.33448 0.33676 0.34114 0.34196 0.34662 0.34718 0.35164 0.35199 0.35731 0.36191 0.36530 0.36673 0.36921 0.37605 0.37665 0.38131 0.38669 0.39544 0.39765 0.40551 0.40946 0.41438 0.42285 0.43002 0.43308 0.43596 0.44202 0.44649 0.44994 0.45360 0.46709 0.46882 0.47980 0.48224 0.49203 0.50136 0.50507 0.51342 0.52097 0.52845 0.53716 0.53869 0.54390 0.54931 0.55308 0.55882 0.56024 0.57090 0.57340 0.58047 0.58293 0.58934 0.59424 0.59665 0.60359 0.60648 0.61022 0.61721 0.62491 0.62925 0.63132 0.63617 0.63816 0.64016 0.64758 0.65207 0.65739 0.65819 0.66511 0.66729 0.67211 0.67267 0.67684 0.68178 0.68402 0.68643 0.69317 0.69484 0.69965 0.70245 0.70323 0.70500 0.70967 0.71188 0.71774 0.72005 0.72341 0.72876 0.72928 0.73477 0.73589 0.74326 0.74889 0.75243 0.75664 0.76337 0.76692 0.76742 0.77242 0.77519 0.77983 0.78158 0.78495 0.79411 0.79964 0.80108 0.81282 0.81451 0.82571 0.82961 0.83209 0.83967 0.84625 0.84993 0.85898 0.86403 0.86970 0.87262 0.87815 0.88422 0.89007 0.89361 0.90302 0.91712 0.92484 0.93484 0.94065 0.94553 0.95363 0.95823 0.96851 0.97327 0.99589 0.99947 1.00373 1.00558 1.02453 1.02700 1.03177 1.04047 1.05269 1.05656 1.06110 1.06476 1.07085 1.08322 1.09102 1.09606 1.10387 1.11175 1.11897 1.12749 1.13726 1.14901 1.15332 1.16641 1.16819 1.18262 1.19020 1.19848 1.22061 1.23002 1.24197 1.24756 1.26671 1.26778 1.27374 1.28614 1.29670 1.31298 1.32564 1.32709 1.33537 1.34749 1.37181 1.37853 1.39150 1.39797 1.40144 1.41732 1.42179 1.42896 1.43858 1.44113 1.45339 1.46673 1.47238 1.47716 1.48057 1.49175 1.49625 1.49707 1.50812 1.51207 1.52262 1.52655 1.53068 1.53780 1.54799 1.56019 1.56436 1.56804 1.57151 1.57732 1.58147 1.58702 1.59484 1.59869 1.61261 1.61327 1.62525 1.62932 1.63333 1.64040 1.64359 1.65153 1.66303 1.66543 1.66929 1.67362 1.67440 1.67921 1.68187 1.68672 1.69670 1.71014 1.71470 1.72024 1.72281 1.72690 1.73349 1.74538 1.74882 1.75663 1.75807 1.76184 1.76843 1.77528 1.77658 1.78288 1.78777 1.80274 1.81100 1.81329 1.81803 1.82476 1.83258 1.84141 1.84611 1.85195 1.86159 1.86501 1.87622 1.88168 1.88691 1.89919 1.90909 1.91586 1.92167 1.92534 1.92862 1.94369 1.94704 1.95678 1.96041 1.96974 1.97689 1.98043 1.98970 1.99910 2.00348 2.01344 2.01667 2.02442 2.03498 2.05489 2.05743 2.06516 2.07378 2.08015 2.08901 2.09470 2.10132 2.11020 2.11959 2.12862 2.13981 2.15078 2.16172 2.17339 2.17890 2.20200 2.20321 2.21251 2.22565 2.22995 2.25534 2.26106 2.27502 2.28270 2.28923 2.30534 2.33457 2.34046 2.34468 2.36415 2.37045 2.39401 2.40564 2.41177 2.42069 2.42968 2.43529 2.44361 2.45011 2.46825 2.47159 2.48218 2.48639 2.50221 2.51552 2.52200 2.53021 2.53865 2.54389 2.55278 2.55532 2.55833 2.56427 2.56824 2.57619 2.59144 2.59949 2.60524 2.62457 2.63525 2.63835 2.65264 2.65726 2.67502 2.68061 2.69191 2.70499 2.70639 2.72626 2.72784 2.73026 2.73834 2.74871 2.75493 2.76029 2.76707 2.77233 2.77664 2.78125 2.78715 2.80554 2.80605 2.81368 2.81780 2.83043 2.83426 2.84999 2.85281 2.86383 2.87354 2.88456 2.88817 2.89462 2.89887 2.90836 2.91623 2.91999 2.93030 2.93767 2.94909 2.95535 2.96218 2.96920 2.97482 3.00012 3.00816 3.01831 3.02578 3.03366 3.04329 3.05843 3.06620 3.06934 3.09116 3.10398 3.12125 3.13640 3.14195 3.15567 3.16899 3.17448 3.17862 3.18498 3.20340 3.21179 3.21628 3.22653 3.24606 3.25414 3.28098 3.28533 3.32389 3.37132 3.38671 3.39363 3.41090 3.42484 3.44589 3.49854 3.53539 3.55171 3.56604 3.61021 3.63290 3.63777 3.65004 3.66398 3.69262 3.71925 3.73167 3.74005 3.78468 3.79176 3.82364 3.83653 3.84915 3.85261 3.85444 3.85644 3.86028 3.88886 3.90298 3.99614 4.02783 4.04001 4.05554 4.08393 4.13860 4.15879 4.16549 4.17766 4.27588 4.28868 4.30553 4.33042 4.35210 4.36530 4.42662 4.55929 4.60285 4.84852 5.06715 5.12506 5.17711 5.29717 5.41810 5.49556 5.65664 5.82314 5.91398 23.65165 23.71945 23.72970 23.82737 23.82976 23.84921 23.87531 23.89153 23.91213 23.96127 23.97072 23.98242 23.99496 24.00096 24.02224 24.02826 24.09509 24.09922 24.17311 24.19628 24.20470 24.27267 49.93200 49.94191 50.05138</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="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">0.085744 -0.176510 0.077618 0.500576 0.010768 0.060908 -0.497557 -0.482661 -0.908893 -0.712007 1.079820 -0.503608 -0.934898 -0.447852 0.893856 -0.614024 -0.383168 0.473776 -0.877004 1.044444 -0.411067 -0.626791 -0.199844 -0.028690 -0.292180 0.196966 0.169439 0.141695 0.166707 0.138567 0.148854 0.145271 0.146570 0.114594 0.152707 0.133913 0.150400 0.168455 0.158311 0.183463 0.160578 0.180490 0.149460 0.135931 0.157889 0.169958 0.111906 0.118109 0.125576 0.118436 0.125000</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.24877916e-01 -3.00958885e-01 4.60679434e-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">0.5716 -0.7650 1.1709</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5109</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.6926 -144.8878 -150.2553</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2974 -0.0304 2.1509</array>
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                  <atom elementType="H"
                        id="a38"
                        x3="1.457673"
                        y3="-0.999051"
                        z3="1.312637">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="0.260461"
                        y3="-0.527044"
                        z3="2.512376">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="0.052335"
                        y3="-0.053654"
                        z3="0.822577">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.417518"
                        y3="3.962003"
                        z3="1.572984">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.646571"
                        y3="3.87572"
                        z3="-0.192232">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="0.361229"
                        y3="2.468292"
                        z3="-1.668495">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="1.083621"
                        y3="3.022737"
                        z3="2.561526">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="4.132134"
                        y3="1.836679"
                        z3="-0.759249">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="3.065589"
                        y3="1.71571"
                        z3="-2.155798">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="4.800016"
                        y3="-0.166405"
                        z3="0.39226">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="1.382961"
                        y3="-0.281504"
                        z3="-2.193319">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="4.648126"
                        y3="-2.615776"
                        z3="0.703368">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="1.226203"
                        y3="-2.727365"
                        z3="-1.886876">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="2.861849"
                        y3="-3.907652"
                        z3="-0.439122">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C22H26O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/22C.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;1;2;3;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/rA:51nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0687,2.1609,.9268;-2.0574,1.6953,-1.2847;2.2567,2.3176,.9977;-3.4892,-.9882,-.5457;-2.0105,-1.1851,-.3753;-2.7076,.011,.3053;-4.0273,-.5848,-1.9062;-4.4328,-1.8894,.2328;-1.4122,-2.278,.4424;-2.2807,1.3514,-.1432;-.35,-2.1531,1.2492;.1956,-3.3302,2.0144;.3852,-.8586,1.4745;-1.2621,3.3528,.6839;.1712,2.9699,.5157;.8133,2.5228,-.6922;1.0973,2.8251,1.5024;2.068,2.1323,-.3489;3.1656,1.4549,-1.0989;3.1131,-.0576,-.9352;4.0231,-.7277,-.1163;2.11,-.7955,-1.5728;3.9353,-2.1095,.0619;2.0183,-2.1726,-1.3977;2.9335,-2.835,-.5787;-1.4244,-.8698,-1.2363;-2.8329,-.0742,1.3769;-4.9776,-.0516,-1.8005;-3.3364,.0625,-2.4433;-4.2118,-1.4819,-2.5063;-5.3952,-1.3913,.3833;-4.6177,-2.8151,-.3221;-4.0317,-2.1598,1.2118;-1.8767,-3.2576,.3455;1.2376,-3.5168,1.7317;-.3804,-4.2412,1.8369;.194,-3.1263,3.0918;1.4577,-.9991,1.3126;.2605,-.527,2.5124;.0523,-.0537,.8226;-1.4175,3.962,1.573;-1.6466,3.8757,-.1922;.3612,2.4683,-1.6685;1.0836,3.0227,2.5615;4.1321,1.8367,-.7592;3.0656,1.7157,-2.1558;4.8,-.1664,.3923;1.383,-.2815,-2.1933;4.6481,-2.6158,.7034;1.2262,-2.7274,-1.8869;2.8618,-3.9077,-.4391;</scalar>
               </formula>
            </molecule>
            <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 Bioresmethrin CONF6 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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 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="51">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 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="51">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="51">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 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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">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 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">10 14 10 17 18 5 6 7 8 6 9 26 10 27 28 29 30 31 32 33 11 34 12 13 35 36 37 38 39 40 15 41 42 16 17 18 43 44 19 20 45 46 21 22 23 47 24 48 25 49 25 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3584 1.4595 1.2129 1.3625 1.3723 1.5015 1.5276 1.5177 1.5194 1.5426 1.4904 1.0881 1.4765 1.0823 1.0948 1.0885 1.095 1.0941 1.0951 1.092 1.3397 1.0884 1.5062 1.5057 1.0957 1.0923 1.0965 1.0936 1.0967 1.088 1.4931 1.0889 1.0904 1.4392 1.361 1.3582 1.0772 1.0775 1.4921 1.5222 1.0933 1.0932 1.3956 1.399 1.3959 1.085 1.3912 1.0853 1.393 1.0844 1.3954 1.0837 1.084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 28 28 29 4 4 4 31 31 32 5 5 11 1 1 2 9 9 12 11 11 11 35 35 36 11 11 11 38 38 39 1 1 1 15 15 41 14 14 16 15 15 18 3 3 15 3 3 16 18 18 18 20 20 45 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24</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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 18 7 8 7 8 8 9 26 9 26 26 10 27 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 11 34 34 2 6 6 12 13 13 35 36 37 36 37 37 38 39 40 39 40 40 15 41 42 41 42 42 16 17 17 18 43 43 15 44 44 16 19 19 20 45 46 45 46 46 21 22 22 23 47 47 24 48 48 25 49 49 25 50 50 24 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">116.2252 107.2648 119.0629 118.4056 120.4581 114.8501 113.3807 123.6229 113.7441 120.5256 111.5825 115.4933 124.9296 116.1622 116.0515 115.3528 113.9291 110.5295 112.0448 109.463 108.0001 107.8035 108.8879 110.2876 110.2788 112.2204 107.8195 108.2105 107.8821 125.4723 116.0933 118.4187 122.9268 110.3007 126.6191 121.3488 123.8768 114.7738 110.2688 112.2201 110.6895 108.515 106.6516 108.3046 110.2592 110.2383 113.3931 106.8848 107.8434 107.974 109.8662 104.0141 109.2986 111.868 111.7709 109.724 127.053 126.7849 105.7739 106.8186 126.0969 127.0265 110.4925 116.3097 133.1968 109.6475 116.9619 133.0858 111.819 109.6104 108.0778 110.1269 109.7476 107.3343 121.1764 119.9872 118.7952 120.606 119.57 119.822 120.7978 119.4141 119.7742 120.141 119.754 120.1047 120.0347 119.8746 120.0847 119.6253 120.2451 120.1291</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 18 18 17 17 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 26 26 4 4 6 6 26 26 4 4 5 5 27 27 5 5 34 34 9 9 9 13 13 13 9 9 9 12 12 12 1 1 41 41 42 42 14 14 17 17 14 14 16 16 15 15 43 43 3 3 3 16 16 16 18 18 45 45 46 46 19 19 22 22 19 19 21 21 20 20 47 47 20 20 48 48 21 21 49 49 22 22 50 50</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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">10 10 14 14 14 17 17 18 18 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 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">2 6 15 41 42 15 44 16 19 9 26 9 26 10 27 10 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 27 10 27 11 34 11 34 11 34 1 2 1 2 1 2 12 13 12 13 35 36 37 35 36 37 38 39 40 38 39 40 16 17 16 17 16 17 18 43 18 43 3 44 3 44 3 19 3 19 20 45 46 20 45 46 21 22 21 22 21 22 23 47 23 47 24 48 24 48 25 49 25 49 25 50 25 50 24 51 24 51 23 51 23 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-14.1547 161.6116 -73.3364 166.7714 49.6453 -0.0022 179.6821 0.3353 -174.1565 -140.3198 8.6831 4.4368 153.4397 -7.0752 146.3399 -148.3076 5.1075 -154.2694 -33.7627 87.1359 -82.4533 38.0534 158.952 59.3024 179.8091 -59.2923 154.6311 -86.3952 33.9062 85.2795 -155.7468 -35.4454 -58.7026 60.271 -179.4275 129.5987 -7.39 -10.8072 -147.796 -139.495 41.9744 -66.9716 114.4978 71.9883 -106.5423 157.395 -27.0329 -134.1281 41.444 3.4635 179.0357 -178.7537 1.5347 -0.2541 -179.9658 120.1639 -0.9357 -122.0618 -60.0998 178.8007 57.6745 -128.3607 113.8606 -7.3267 51.9105 -65.8681 172.9445 84.4762 -87.3373 -160.5335 27.653 -37.0374 151.149 -172.6933 4.6885 0.5008 177.8827 172.9119 -6.6999 -0.3062 -179.9181 -0.5175 172.7551 -177.8676 -4.595 80.6002 -41.8196 -158.5002 -92.2895 145.2907 28.6101 -105.354 72.2835 16.7703 -165.5923 134.7212 -47.6414 177.7611 -1.7201 0.0961 -179.3851 -177.7591 0.8831 -0.0656 178.5765 -0.0319 -179.842 179.448 -0.3621 -0.0294 179.0805 -178.6667 0.4432 -0.0643 -179.8116 179.7452 -0.0022 0.0946 179.8423 -179.0134 0.7343</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="147">0.00109 0.00151 0.00171 0.00215 0.00262 0.00265 0.00283 0.00618 0.00824 0.01139 0.01270 0.01434 0.01534 0.01686 0.01711 0.01753 0.01893 0.01939 0.01981 0.02037 0.02166 0.02246 0.02307 0.02463 0.02594 0.02736 0.02861 0.02895 0.02960 0.03390 0.03574 0.04117 0.04499 0.04535 0.04594 0.04602 0.04721 0.04959 0.05112 0.05159 0.05526 0.05579 0.05601 0.05821 0.05991 0.06124 0.06665 0.07729 0.08304 0.08495 0.09327 0.09483 0.09748 0.10547 0.10725 0.10990 0.11553 0.11675 0.11961 0.11994 0.12048 0.12114 0.12230 0.12280 0.12469 0.12567 0.12715 0.13763 0.14129 0.14233 0.14456 0.14552 0.14649 0.15085 0.15252 0.15521 0.15725 0.16241 0.17479 0.17767 0.18519 0.18851 0.19155 0.19261 0.19474 0.19892 0.20990 0.21103 0.21281 0.23223 0.23957 0.24569 0.26137 0.26615 0.28023 0.28203 0.29166 0.29452 0.29812 0.30496 0.31422 0.31755 0.31894 0.32031 0.32147 0.32456 0.32702 0.32729 0.32864 0.33185 0.33305 0.33409 0.33539 0.33759 0.33879 0.34039 0.34069 0.34151 0.34329 0.34447 0.34684 0.34737 0.35129 0.35147 0.35403 0.35456 0.35483 0.35581 0.35751 0.35786 0.37163 0.37387 0.38005 0.38727 0.40941 0.41061 0.41665 0.42734 0.45857 0.46286 0.46386 0.50456 0.52801 0.54417 0.61828 0.82520 1.55638</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 79.73 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">0.00078432 0.00000026</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">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 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="266">2.56692 2.75807 2.29214 2.57478 2.59333 2.83743 2.88667 2.86795 2.87122 2.91518 2.81641 2.05624 2.79017 2.04521 2.06881 2.05690 2.06933 2.06751 2.06936 2.06354 2.53173 2.05673 2.84636 2.84536 2.07059 2.06418 2.07212 2.06666 2.07245 2.05598 2.82148 2.05767 2.06048 2.71963 2.57195 2.56661 2.03569 2.03609 2.81963 2.87658 2.06598 2.06584 2.63738 2.64372 2.63794 2.05040 2.62901 2.05089 2.63234 2.04930 2.63694 2.04793 2.04855 2.02851 1.87212 2.07804 2.06657 2.10239 2.00451 1.97887 2.15763 1.98521 2.10357 1.94748 2.01574 2.18043 2.02741 2.02548 2.01329 1.98844 1.92910 1.95555 1.91049 1.88496 1.88153 1.90045 1.92488 1.92473 1.95862 1.88181 1.88863 1.88290 2.18990 2.02621 2.06680 2.14548 1.92511 2.20992 2.11794 2.16206 2.00318 1.92455 1.95861 1.93190 1.89394 1.86142 1.89027 1.92439 1.92402 1.97908 1.86549 1.88222 1.88450 1.91753 1.81539 1.90762 1.95246 1.95077 1.91505 2.21749 2.21281 1.84610 1.86434 2.20081 2.21703 1.92846 2.02999 2.32472 1.91371 2.04137 2.32279 1.95161 1.91306 1.88631 1.92208 1.91546 1.87334 2.11493 2.09417 2.07337 2.10497 2.08689 2.09129 2.10832 2.08417 2.09045 2.09686 2.09010 2.09622 2.09500 2.09221 2.09587 2.08785 2.09867 2.09665 -0.24705 2.82066 -1.27996 2.91071 0.86647 -0.00004 3.13604 0.00585 -3.03960 -2.44904 0.15155 0.07744 2.67803 -0.12349 2.55411 -2.58846 0.08914 -2.69251 -0.58927 1.52081 -1.43908 0.66416 2.77424 1.03502 3.13826 -1.03485 2.69882 -1.50788 0.59178 1.48841 -2.71830 -0.61864 -1.02455 1.05193 -3.13160 2.26192 -0.12898 -0.18862 -2.57953 -2.43465 0.73259 -1.16887 1.99836 1.25643 -1.85951 2.74706 -0.47181 -2.34098 0.72333 0.06045 3.12476 -3.11984 0.02679 -0.00444 -3.14100 2.09726 -0.01633 -2.13038 -1.04894 3.12066 1.00661 -2.24032 1.98724 -0.12788 0.90601 -1.14962 3.01845 1.47439 -1.52432 -2.80184 0.48264 -0.64643 2.63805 -3.01407 0.08183 0.00874 3.10464 3.01788 -0.11694 -0.00534 -3.14016 -0.00903 3.01515 -3.10438 -0.08020 1.40674 -0.72989 -2.76635 -1.61076 2.53580 0.49934 -1.83877 1.26158 0.29270 -2.89013 2.35133 -0.83150 3.10252 -0.03002 0.00168 -3.13086 -3.10248 0.01541 -0.00115 3.11675 -0.00056 -3.13883 3.13196 -0.00632 -0.00051 3.12554 -3.11832 0.00773 -0.00112 -3.13831 3.13715 -0.00004 0.00165 3.13884 -3.12437 0.01282</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="266">0.00000 -0.00004 0.00001 0.00006 -0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00005 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00006 0.00004 -0.00004 0.00013 -0.00002 -0.00006 0.00001 0.00001 0.00003 0.00004 -0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00007 -0.00007 -0.00001 -0.00000 -0.00003 0.00003 -0.00001 0.00005 -0.00003 -0.00003 -0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00006 -0.00000 0.00001 -0.00000 0.00002 0.00004 -0.00003 0.00002 0.00001 -0.00000 -0.00002 0.00003 -0.00000 -0.00004 0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00020 0.00020 -0.00017 -0.00016 -0.00021 -0.00007 0.00004 0.00007 0.00019 0.00012 -0.00002 0.00016 0.00002 0.00007 -0.00003 0.00001 -0.00008 -0.00004 -0.00006 -0.00003 -0.00008 -0.00010 -0.00007 -0.00005 -0.00007 -0.00005 -0.00014 -0.00013 -0.00016 -0.00010 -0.00009 -0.00013 -0.00012 -0.00011 -0.00015 -0.00001 -0.00001 -0.00004 -0.00004 0.00030 0.00039 0.00038 0.00048 0.00043 0.00052 -0.00008 -0.00008 -0.00004 -0.00004 0.00000 -0.00000 0.00005 -0.00004 -0.00005 -0.00013 0.00033 0.00036 0.00036 0.00041 0.00044 0.00044 0.00104 0.00108 0.00103 0.00096 0.00100 0.00094 -0.00003 0.00011 -0.00003 0.00011 -0.00001 0.00013 0.00014 0.00019 0.00001 0.00007 -0.00009 -0.00022 0.00003 -0.00010 -0.00005 -0.00019 -0.00011 -0.00025 0.00064 0.00069 0.00066 0.00078 0.00083 0.00080 -0.00094 -0.00085 -0.00098 -0.00089 -0.00100 -0.00091 0.00010 0.00010 0.00001 0.00001 -0.00011 -0.00015 -0.00002 -0.00006 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00005 0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00004 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="266">2.56693 2.75803 2.29215 2.57484 2.59332 2.83744 2.88667 2.86796 2.87120 2.91514 2.81639 2.05625 2.79016 2.04522 2.06881 2.05689 2.06932 2.06750 2.06935 2.06354 2.53171 2.05674 2.84638 2.84537 2.07059 2.06417 2.07211 2.06666 2.07245 2.05598 2.82150 2.05766 2.06047 2.71959 2.57193 2.56661 2.03569 2.03609 2.81963 2.87660 2.06597 2.06585 2.63736 2.64372 2.63794 2.05040 2.62899 2.05088 2.63232 2.04930 2.63694 2.04793 2.04855 2.02853 1.87211 2.07802 2.06654 2.10237 2.00450 1.97892 2.15767 1.98517 2.10369 1.94746 2.01568 2.18045 2.02742 2.02551 2.01332 1.98839 1.92908 1.95553 1.91048 1.88496 1.88153 1.90049 1.92490 1.92470 1.95858 1.88182 1.88866 1.88290 2.18998 2.02614 2.06679 2.14547 1.92508 2.20995 2.11792 2.16211 2.00315 1.92453 1.95860 1.93189 1.89395 1.86145 1.89028 1.92433 1.92402 1.97909 1.86549 1.88224 1.88454 1.91749 1.81541 1.90763 1.95246 1.95075 1.91507 2.21749 2.21278 1.84613 1.86434 2.20083 2.21700 1.92844 2.02996 2.32478 1.91372 2.04138 2.32276 1.95163 1.91304 1.88636 1.92204 1.91544 1.87335 2.11492 2.09417 2.07338 2.10497 2.08690 2.09128 2.10831 2.08417 2.09047 2.09685 2.09010 2.09623 2.09501 2.09221 2.09586 2.08785 2.09868 2.09664 -0.24685 2.82085 -1.28013 2.91055 0.86627 -0.00010 3.13609 0.00593 -3.03942 -2.44893 0.15153 0.07759 2.67805 -0.12342 2.55408 -2.58844 0.08906 -2.69255 -0.58933 1.52078 -1.43916 0.66406 2.77416 1.03497 3.13819 -1.03489 2.69868 -1.50801 0.59161 1.48831 -2.71839 -0.61877 -1.02468 1.05181 -3.13175 2.26191 -0.12899 -0.18866 -2.57957 -2.43435 0.73298 -1.16849 1.99884 1.25686 -1.85899 2.74698 -0.47190 -2.34102 0.72329 0.06045 3.12476 -3.11979 0.02674 -0.00448 -3.14113 2.09759 -0.01597 -2.13002 -1.04852 3.12110 1.00705 -2.23928 1.98832 -0.12685 0.90697 -1.14862 3.01939 1.47435 -1.52421 -2.80187 0.48275 -0.64644 2.63818 -3.01393 0.08202 0.00875 3.10471 3.01780 -0.11715 -0.00531 -3.14026 -0.00908 3.01496 -3.10449 -0.08044 1.40738 -0.72920 -2.76569 -1.60997 2.53663 0.50014 -1.83972 1.26073 0.29172 -2.89102 2.35033 -0.83240 3.10262 -0.02992 0.00169 -3.13085 -3.10259 0.01526 -0.00116 3.11669 -0.00055 -3.13882 3.13197 -0.00630 -0.00050 3.12554 -3.11827 0.00777 -0.00114 -3.13828 3.13712 -0.00002 0.00166 3.13880 -3.12436 0.01279</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">0.000018 0.000003 0.003046 0.000784</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">-1.772871e-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">731</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">706</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">706</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1108</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">731</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">91</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2273.5261075092</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">-0.0622699170</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">C22H26O3</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">0.2763194 0.1970513 0.1406427</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= 706 RedAO= T EigKep= 1.07D-06 NBF= 706</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 706 1.00D-06 EigRej= -1.00D+00 NBFU= 706</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= 731 731 731 731 731 MxSgAt= 51 MxSgA2= 51.</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">-1079.97855939740</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.97855939708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000324</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">-1079.97855940</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">1.075278025131e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.060554858081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.631834435961e+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=  1414494764 LenY=  1413959672</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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=1</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">15759 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= 800000000 NMat= 153 IRICut= 382 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Raff kept on since 78.33% of shell-pairs survive, threshold= 0.20 IRatSp=78.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 2.52D+02 5.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 6.81D+01 1.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 5.87D-01 6.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 2.40D-03 2.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 5.42D-06 1.64D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">134 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 7.48D-09 4.30D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 9.18D-12 2.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 1.18D-14 1.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 937 with 156 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 256.07 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">279.037 -3.769 271.040 23.575 -0.582 218.134</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">401.092 -4.629 394.849 53.917 0.120 378.250</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">PT185741.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-10T05:28:43.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-19.19247 -19.16264 -19.10614 -10.29901 -10.23756 -10.23055 -10.22594 -10.19722 -10.19316 -10.19073 -10.18587 -10.18537 -10.18224 -10.18065 -10.17923 -10.17887 -10.17834 -10.17748 -10.17743 -10.16906 -10.16446 -10.16139 -10.16068 -10.15520 -10.15287 -1.11670 -1.10217 -1.01701 -0.88440 -0.86827 -0.82202 -0.80825 -0.80618 -0.75707 -0.75299 -0.74450 -0.72776 -0.69879 -0.69082 -0.68838 -0.68540 -0.63896 -0.61463 -0.59891 -0.59500 -0.57697 -0.55958 -0.53970 -0.52555 -0.52335 -0.51817 -0.50094 -0.48577 -0.47592 -0.46948 -0.46645 -0.45902 -0.45746 -0.45212 -0.44262 -0.43937 -0.43076 -0.42992 -0.42828 -0.42032 -0.41739 -0.41125 -0.40469 -0.40199 -0.39373 -0.38811 -0.38477 -0.38232 -0.37627 -0.36871 -0.36853 -0.35907 -0.35729 -0.35216 -0.35096 -0.34677 -0.33587 -0.30967 -0.29550 -0.28700 -0.28483 -0.27468 -0.26208 -0.25789 -0.23465 -0.23030</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="615">-0.02472 -0.02150 -0.01289 -0.00450 -0.00228 0.00561 0.00794 0.01202 0.01713 0.02206 0.02340 0.02616 0.03185 0.03386 0.03873 0.04055 0.04156 0.04576 0.05022 0.05099 0.05358 0.05684 0.06391 0.06550 0.06880 0.07064 0.07555 0.07786 0.07993 0.08231 0.08747 0.09182 0.09539 0.09766 0.10236 0.10701 0.10989 0.11206 0.11485 0.11647 0.11985 0.12262 0.12621 0.12948 0.13336 0.13362 0.13537 0.14051 0.14205 0.14612 0.14754 0.15232 0.15411 0.15746 0.16113 0.16235 0.16378 0.16692 0.16917 0.16970 0.17204 0.17353 0.17750 0.17963 0.18190 0.18313 0.18474 0.18806 0.19066 0.19322 0.19527 0.19746 0.19891 0.20164 0.20384 0.20576 0.20672 0.20977 0.20996 0.21473 0.21692 0.21827 0.22139 0.22457 0.22598 0.22783 0.23130 0.23409 0.23683 0.23826 0.24013 0.24354 0.24503 0.24542 0.24896 0.24985 0.25111 0.25221 0.25386 0.25643 0.25963 0.26525 0.26575 0.26814 0.27005 0.27260 0.27733 0.27998 0.28105 0.28322 0.28681 0.28953 0.29348 0.29688 0.30073 0.30427 0.30808 0.31106 0.31165 0.31669 0.31888 0.32441 0.32820 0.33020 0.33448 0.33676 0.34114 0.34196 0.34662 0.34718 0.35164 0.35199 0.35731 0.36191 0.36530 0.36673 0.36921 0.37605 0.37665 0.38131 0.38669 0.39544 0.39765 0.40551 0.40946 0.41438 0.42285 0.43002 0.43308 0.43596 0.44202 0.44649 0.44994 0.45360 0.46709 0.46882 0.47980 0.48224 0.49203 0.50136 0.50507 0.51342 0.52097 0.52845 0.53716 0.53869 0.54390 0.54931 0.55308 0.55882 0.56024 0.57090 0.57340 0.58047 0.58293 0.58934 0.59424 0.59665 0.60359 0.60648 0.61022 0.61721 0.62491 0.62925 0.63132 0.63617 0.63816 0.64016 0.64758 0.65207 0.65739 0.65819 0.66511 0.66729 0.67211 0.67267 0.67684 0.68178 0.68402 0.68643 0.69317 0.69484 0.69965 0.70245 0.70323 0.70500 0.70967 0.71188 0.71774 0.72005 0.72341 0.72876 0.72928 0.73477 0.73589 0.74326 0.74889 0.75243 0.75664 0.76337 0.76692 0.76742 0.77242 0.77519 0.77983 0.78158 0.78495 0.79411 0.79964 0.80108 0.81282 0.81451 0.82571 0.82961 0.83209 0.83967 0.84625 0.84993 0.85898 0.86403 0.86970 0.87262 0.87815 0.88422 0.89007 0.89361 0.90302 0.91712 0.92484 0.93484 0.94065 0.94553 0.95363 0.95823 0.96851 0.97327 0.99589 0.99947 1.00373 1.00558 1.02453 1.02700 1.03177 1.04047 1.05269 1.05656 1.06110 1.06476 1.07085 1.08322 1.09102 1.09606 1.10387 1.11175 1.11897 1.12749 1.13726 1.14901 1.15332 1.16641 1.16819 1.18262 1.19020 1.19848 1.22061 1.23002 1.24197 1.24756 1.26671 1.26778 1.27374 1.28614 1.29670 1.31298 1.32564 1.32709 1.33537 1.34749 1.37181 1.37853 1.39150 1.39797 1.40144 1.41732 1.42179 1.42896 1.43858 1.44113 1.45339 1.46673 1.47238 1.47716 1.48057 1.49175 1.49625 1.49707 1.50812 1.51207 1.52262 1.52655 1.53068 1.53780 1.54799 1.56019 1.56436 1.56804 1.57151 1.57732 1.58147 1.58702 1.59484 1.59869 1.61261 1.61327 1.62525 1.62932 1.63333 1.64040 1.64359 1.65153 1.66303 1.66543 1.66929 1.67362 1.67440 1.67921 1.68187 1.68672 1.69670 1.71014 1.71470 1.72024 1.72281 1.72690 1.73349 1.74538 1.74882 1.75663 1.75807 1.76184 1.76843 1.77528 1.77658 1.78288 1.78777 1.80274 1.81100 1.81329 1.81803 1.82476 1.83258 1.84141 1.84611 1.85195 1.86159 1.86501 1.87622 1.88168 1.88691 1.89919 1.90909 1.91586 1.92167 1.92534 1.92862 1.94369 1.94704 1.95678 1.96041 1.96974 1.97689 1.98043 1.98970 1.99910 2.00348 2.01344 2.01667 2.02442 2.03498 2.05489 2.05743 2.06516 2.07378 2.08015 2.08901 2.09470 2.10132 2.11020 2.11959 2.12862 2.13981 2.15078 2.16172 2.17339 2.17890 2.20200 2.20321 2.21251 2.22565 2.22995 2.25534 2.26106 2.27502 2.28270 2.28923 2.30534 2.33457 2.34046 2.34468 2.36415 2.37045 2.39401 2.40564 2.41177 2.42069 2.42968 2.43529 2.44361 2.45011 2.46825 2.47159 2.48218 2.48639 2.50221 2.51552 2.52200 2.53021 2.53865 2.54389 2.55278 2.55532 2.55833 2.56427 2.56824 2.57619 2.59144 2.59949 2.60524 2.62457 2.63525 2.63835 2.65264 2.65726 2.67502 2.68061 2.69191 2.70499 2.70639 2.72626 2.72784 2.73026 2.73834 2.74871 2.75493 2.76029 2.76707 2.77233 2.77664 2.78125 2.78715 2.80554 2.80605 2.81368 2.81780 2.83043 2.83426 2.84999 2.85281 2.86383 2.87354 2.88456 2.88817 2.89462 2.89887 2.90836 2.91623 2.91999 2.93030 2.93767 2.94909 2.95535 2.96218 2.96920 2.97482 3.00012 3.00816 3.01831 3.02578 3.03366 3.04329 3.05843 3.06620 3.06934 3.09116 3.10398 3.12125 3.13640 3.14195 3.15567 3.16899 3.17448 3.17862 3.18498 3.20340 3.21179 3.21628 3.22653 3.24606 3.25414 3.28098 3.28533 3.32389 3.37132 3.38671 3.39363 3.41090 3.42484 3.44589 3.49854 3.53539 3.55171 3.56604 3.61021 3.63290 3.63777 3.65004 3.66398 3.69262 3.71925 3.73167 3.74005 3.78468 3.79176 3.82364 3.83653 3.84915 3.85261 3.85444 3.85644 3.86028 3.88886 3.90298 3.99614 4.02783 4.04001 4.05554 4.08393 4.13860 4.15879 4.16549 4.17766 4.27588 4.28868 4.30553 4.33042 4.35210 4.36530 4.42662 4.55929 4.60285 4.84852 5.06715 5.12506 5.17711 5.29717 5.41810 5.49556 5.65664 5.82314 5.91398 23.65165 23.71945 23.72970 23.82737 23.82976 23.84921 23.87531 23.89153 23.91213 23.96127 23.97072 23.98242 23.99496 24.00096 24.02224 24.02826 24.09509 24.09922 24.17311 24.19628 24.20470 24.27267 49.93200 49.94191 50.05138</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">0.085744 -0.176510 0.077618 0.500576 0.010768 0.060908 -0.497557 -0.482661 -0.908893 -0.712007 1.079820 -0.503608 -0.934898 -0.447852 0.893856 -0.614024 -0.383168 0.473776 -0.877004 1.044444 -0.411068 -0.626791 -0.199844 -0.028690 -0.292180 0.196966 0.169439 0.141695 0.166707 0.138567 0.148854 0.145271 0.146570 0.114594 0.152707 0.133913 0.150400 0.168455 0.158311 0.183463 0.160578 0.180490 0.149460 0.135931 0.157889 0.169958 0.111906 0.118109 0.125576 0.118436 0.125000</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.085744 -0.176510 0.077618 0.500576 0.207733 0.230347 -0.050587 -0.041966 -0.794299 -0.712007 1.079820 -0.066589 -0.424668 -0.106783 0.893856 -0.464565 -0.247237 0.473776 -0.549158 1.044444 -0.299161 -0.508681 -0.074267 0.089746 -0.167180</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.24877435e-01 -3.00959553e-01 4.60679697e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.79036510e+02 -3.76850372e+00 2.71039868e+02 2.35748939e+01 -5.81572081e-01 2.18133571e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.3522 -3.5936 -0.0004 0.0003 0.0009 2.2727 16.1592 29.4504 41.8270</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="147">16.0554 29.4421 41.8068 44.0468 50.6213 62.2292 71.6821 92.2376 109.6234 119.6305 138.5626 154.2913 165.4602 177.1036 191.4569 204.3447 213.2287 226.4145 245.2639 262.3905 271.8840 286.0062 308.1146 319.3579 349.0476 360.3666 379.6485 396.8811 410.9057 411.8818 424.2275 468.9757 476.8286 492.2669 530.9311 571.8383 589.3436 620.4359 635.2702 659.4220 673.6261 706.6361 720.2851 731.5261 748.1342 781.6690 791.0632 799.4014 821.3329 825.8022 828.9809 853.0407 858.1093 865.0496 898.9083 902.6759 912.4728 933.0532 965.6823 968.5358 976.4159 984.4467 984.7915 993.0307 1002.6423 1006.1414 1011.8271 1017.9432 1021.2415 1047.2329 1051.2082 1054.4225 1082.0808 1102.2047 1103.3186 1103.9303 1142.2008 1146.9143 1156.9140 1158.1118 1162.4613 1173.4742 1190.1222 1210.2943 1212.0179 1215.5298 1242.9033 1245.3781 1285.0448 1297.8121 1311.2054 1324.7828 1345.9212 1361.9856 1364.6779 1374.2277 1391.2855 1410.3163 1414.5645 1418.8296 1422.1907 1428.3792 1453.9613 1471.0079 1474.6148 1484.3697 1486.3390 1488.9944 1491.2294 1492.4963 1493.9674 1500.7900 1512.2010 1516.1109 1526.1491 1575.1928 1624.3258 1639.9351 1647.1656 1713.8979 1755.4934 3004.4854 3014.8638 3015.2164 3019.4860 3042.6323 3050.6644 3067.6102 3074.2177 3074.3082 3078.4609 3086.2629 3092.1868 3097.9864 3103.0392 3115.0766 3133.1843 3137.1844 3143.4754 3154.9169 3157.5642 3167.8221 3177.2549 3178.3994 3189.7692 3260.3119 3262.7547</array>
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                  <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 geom=check guess=read ou</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=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=6/2</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 Bioresmethrin CONF6 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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 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="51">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 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="51">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="51">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 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">731</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">706</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">706</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1108</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">731</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">91</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2273.5261075092</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">-0.0622699170</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">C22H26O3</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">0.2763194 0.1970513 0.1406427</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= 706 RedAO= T EigKep= 1.07D-06 NBF= 706</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 706 1.00D-06 EigRej= -1.00D+00 NBFU= 706</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= 731 731 731 731 731 MxSgAt= 51 MxSgA2= 51.</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">-1079.97855939722</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1079.97855940</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">1.075278025081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.060554856921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.631834434851e+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=  1414494764 LenY=  1413959672</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">PT948.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-10T05:30:42.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-19.19247 -19.16264 -19.10614 -10.29901 -10.23756 -10.23055 -10.22594 -10.19722 -10.19316 -10.19073 -10.18587 -10.18537 -10.18224 -10.18065 -10.17923 -10.17887 -10.17834 -10.17748 -10.17743 -10.16906 -10.16446 -10.16139 -10.16068 -10.15520 -10.15287 -1.11670 -1.10217 -1.01701 -0.88440 -0.86827 -0.82202 -0.80825 -0.80618 -0.75707 -0.75299 -0.74450 -0.72776 -0.69879 -0.69082 -0.68838 -0.68540 -0.63896 -0.61463 -0.59891 -0.59500 -0.57697 -0.55958 -0.53970 -0.52555 -0.52335 -0.51817 -0.50094 -0.48577 -0.47592 -0.46948 -0.46645 -0.45902 -0.45746 -0.45212 -0.44262 -0.43937 -0.43076 -0.42992 -0.42828 -0.42032 -0.41739 -0.41125 -0.40469 -0.40199 -0.39373 -0.38811 -0.38477 -0.38232 -0.37627 -0.36871 -0.36853 -0.35907 -0.35729 -0.35216 -0.35096 -0.34677 -0.33587 -0.30967 -0.29550 -0.28700 -0.28483 -0.27468 -0.26208 -0.25789 -0.23465 -0.23030</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="615">-0.02472 -0.02150 -0.01289 -0.00450 -0.00228 0.00561 0.00794 0.01202 0.01713 0.02206 0.02340 0.02616 0.03185 0.03386 0.03873 0.04055 0.04156 0.04576 0.05022 0.05099 0.05358 0.05684 0.06391 0.06550 0.06880 0.07064 0.07555 0.07786 0.07993 0.08231 0.08747 0.09182 0.09539 0.09766 0.10236 0.10701 0.10989 0.11206 0.11485 0.11647 0.11985 0.12262 0.12621 0.12948 0.13336 0.13362 0.13537 0.14051 0.14205 0.14612 0.14754 0.15232 0.15411 0.15746 0.16113 0.16235 0.16378 0.16692 0.16917 0.16970 0.17204 0.17353 0.17750 0.17963 0.18190 0.18313 0.18474 0.18806 0.19066 0.19322 0.19527 0.19746 0.19891 0.20164 0.20384 0.20576 0.20672 0.20977 0.20996 0.21473 0.21692 0.21827 0.22139 0.22457 0.22598 0.22783 0.23130 0.23409 0.23683 0.23826 0.24013 0.24354 0.24503 0.24542 0.24896 0.24985 0.25111 0.25221 0.25386 0.25643 0.25963 0.26525 0.26575 0.26814 0.27005 0.27260 0.27733 0.27998 0.28105 0.28322 0.28681 0.28953 0.29348 0.29688 0.30073 0.30427 0.30808 0.31106 0.31165 0.31669 0.31888 0.32441 0.32820 0.33020 0.33448 0.33676 0.34114 0.34196 0.34662 0.34718 0.35164 0.35199 0.35731 0.36191 0.36530 0.36673 0.36921 0.37605 0.37665 0.38131 0.38669 0.39544 0.39765 0.40551 0.40946 0.41438 0.42285 0.43002 0.43308 0.43596 0.44202 0.44649 0.44994 0.45360 0.46709 0.46882 0.47980 0.48224 0.49203 0.50136 0.50507 0.51342 0.52097 0.52845 0.53716 0.53869 0.54390 0.54931 0.55308 0.55882 0.56024 0.57090 0.57340 0.58047 0.58293 0.58934 0.59424 0.59665 0.60359 0.60648 0.61022 0.61721 0.62491 0.62925 0.63132 0.63617 0.63816 0.64016 0.64758 0.65207 0.65739 0.65819 0.66511 0.66729 0.67211 0.67267 0.67684 0.68178 0.68402 0.68643 0.69317 0.69484 0.69965 0.70245 0.70323 0.70500 0.70967 0.71188 0.71774 0.72005 0.72341 0.72876 0.72928 0.73477 0.73589 0.74326 0.74889 0.75243 0.75664 0.76337 0.76692 0.76742 0.77242 0.77519 0.77983 0.78158 0.78495 0.79411 0.79964 0.80108 0.81282 0.81451 0.82571 0.82961 0.83209 0.83967 0.84625 0.84993 0.85898 0.86403 0.86970 0.87262 0.87815 0.88422 0.89007 0.89361 0.90302 0.91712 0.92484 0.93484 0.94065 0.94553 0.95363 0.95823 0.96851 0.97327 0.99589 0.99947 1.00373 1.00558 1.02453 1.02700 1.03177 1.04047 1.05269 1.05656 1.06110 1.06476 1.07085 1.08322 1.09102 1.09606 1.10387 1.11175 1.11897 1.12749 1.13726 1.14901 1.15332 1.16641 1.16819 1.18262 1.19020 1.19848 1.22061 1.23002 1.24197 1.24756 1.26671 1.26778 1.27374 1.28614 1.29670 1.31298 1.32564 1.32709 1.33537 1.34749 1.37181 1.37853 1.39150 1.39797 1.40144 1.41732 1.42179 1.42896 1.43858 1.44113 1.45339 1.46673 1.47238 1.47716 1.48057 1.49175 1.49625 1.49707 1.50812 1.51207 1.52262 1.52655 1.53068 1.53780 1.54799 1.56019 1.56436 1.56804 1.57151 1.57732 1.58147 1.58702 1.59484 1.59869 1.61261 1.61327 1.62525 1.62932 1.63333 1.64040 1.64359 1.65153 1.66303 1.66543 1.66929 1.67362 1.67440 1.67921 1.68187 1.68672 1.69670 1.71014 1.71470 1.72024 1.72281 1.72690 1.73349 1.74538 1.74882 1.75663 1.75807 1.76184 1.76843 1.77528 1.77658 1.78288 1.78777 1.80274 1.81100 1.81329 1.81803 1.82476 1.83258 1.84141 1.84611 1.85195 1.86159 1.86501 1.87622 1.88168 1.88691 1.89919 1.90909 1.91586 1.92167 1.92534 1.92862 1.94369 1.94704 1.95678 1.96041 1.96974 1.97689 1.98043 1.98970 1.99910 2.00348 2.01344 2.01667 2.02442 2.03498 2.05489 2.05743 2.06516 2.07378 2.08015 2.08901 2.09470 2.10132 2.11020 2.11959 2.12862 2.13981 2.15078 2.16172 2.17339 2.17890 2.20200 2.20321 2.21251 2.22565 2.22995 2.25534 2.26106 2.27502 2.28270 2.28923 2.30534 2.33457 2.34046 2.34468 2.36415 2.37045 2.39401 2.40564 2.41177 2.42069 2.42968 2.43529 2.44361 2.45011 2.46825 2.47159 2.48218 2.48639 2.50221 2.51552 2.52200 2.53021 2.53865 2.54389 2.55278 2.55532 2.55833 2.56427 2.56824 2.57619 2.59144 2.59949 2.60524 2.62457 2.63525 2.63835 2.65264 2.65726 2.67502 2.68061 2.69191 2.70499 2.70639 2.72626 2.72784 2.73026 2.73834 2.74871 2.75493 2.76029 2.76707 2.77233 2.77664 2.78125 2.78715 2.80554 2.80605 2.81368 2.81780 2.83043 2.83426 2.84999 2.85281 2.86383 2.87354 2.88456 2.88817 2.89462 2.89887 2.90836 2.91623 2.91999 2.93030 2.93767 2.94909 2.95535 2.96218 2.96920 2.97482 3.00012 3.00816 3.01831 3.02578 3.03366 3.04329 3.05843 3.06620 3.06934 3.09116 3.10398 3.12125 3.13640 3.14195 3.15567 3.16899 3.17448 3.17862 3.18498 3.20340 3.21179 3.21628 3.22653 3.24606 3.25414 3.28098 3.28533 3.32389 3.37132 3.38671 3.39363 3.41090 3.42484 3.44589 3.49854 3.53539 3.55171 3.56604 3.61021 3.63290 3.63777 3.65004 3.66398 3.69262 3.71925 3.73167 3.74005 3.78468 3.79176 3.82364 3.83653 3.84915 3.85261 3.85444 3.85644 3.86028 3.88886 3.90298 3.99614 4.02783 4.04001 4.05554 4.08393 4.13860 4.15879 4.16549 4.17766 4.27588 4.28868 4.30553 4.33042 4.35210 4.36530 4.42662 4.55929 4.60285 4.84852 5.06715 5.12506 5.17711 5.29717 5.41810 5.49556 5.65664 5.82314 5.91398 23.65165 23.71945 23.72970 23.82737 23.82976 23.84921 23.87531 23.89153 23.91213 23.96127 23.97072 23.98242 23.99496 24.00096 24.02224 24.02826 24.09509 24.09922 24.17311 24.19628 24.20470 24.27267 49.93200 49.94191 50.05138</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="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">0.085744 -0.176510 0.077618 0.500576 0.010768 0.060908 -0.497557 -0.482661 -0.908893 -0.712007 1.079820 -0.503608 -0.934898 -0.447852 0.893856 -0.614024 -0.383168 0.473776 -0.877004 1.044444 -0.411068 -0.626791 -0.199844 -0.028690 -0.292180 0.196966 0.169439 0.141695 0.166707 0.138567 0.148854 0.145271 0.146570 0.114594 0.152707 0.133913 0.150400 0.168455 0.158311 0.183463 0.160578 0.180490 0.149460 0.135931 0.157889 0.169958 0.111906 0.118109 0.125576 0.118436 0.125000</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
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               </parameter>
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               <formula convention="iupac:inchi" inline="InChI=1/22C.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;1;2;3;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/rA:51nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0687,2.1609,.9268;-2.0574,1.6953,-1.2847;2.2567,2.3176,.9977;-3.4892,-.9882,-.5457;-2.0105,-1.1851,-.3753;-2.7076,.011,.3053;-4.0273,-.5848,-1.9062;-4.4328,-1.8894,.2328;-1.4122,-2.278,.4424;-2.2807,1.3514,-.1432;-.35,-2.1531,1.2492;.1956,-3.3302,2.0144;.3852,-.8586,1.4745;-1.2621,3.3528,.6839;.1712,2.9699,.5157;.8133,2.5228,-.6922;1.0973,2.8251,1.5024;2.068,2.1323,-.3489;3.1656,1.4549,-1.0989;3.1131,-.0576,-.9352;4.0231,-.7277,-.1163;2.11,-.7955,-1.5728;3.9353,-2.1095,.0619;2.0183,-2.1726,-1.3977;2.9335,-2.835,-.5787;-1.4244,-.8698,-1.2363;-2.8329,-.0742,1.3769;-4.9776,-.0516,-1.8005;-3.3364,.0625,-2.4433;-4.2118,-1.4819,-2.5063;-5.3952,-1.3913,.3833;-4.6177,-2.8151,-.3221;-4.0317,-2.1598,1.2118;-1.8767,-3.2576,.3455;1.2376,-3.5168,1.7317;-.3804,-4.2412,1.8369;.194,-3.1263,3.0918;1.4577,-.9991,1.3126;.2605,-.527,2.5124;.0523,-.0537,.8226;-1.4175,3.962,1.573;-1.6466,3.8757,-.1922;.3612,2.4683,-1.6685;1.0836,3.0227,2.5615;4.1321,1.8367,-.7592;3.0656,1.7157,-2.1558;4.8,-.1664,.3923;1.383,-.2815,-2.1933;4.6481,-2.6158,.7034;1.2262,-2.7274,-1.8869;2.8618,-3.9077,-.4391;</scalar>
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                        <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=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">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 Bioresmethrin CONF6 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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 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="51">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 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="51">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="51">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 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">731</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">706</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">706</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1108</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">731</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">91</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2273.5261075092</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">-0.0622699170</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">C22H26O3</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">0.2763194 0.1970513 0.1406427</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= 706 RedAO= T EigKep= 1.07D-06 NBF= 706</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 706 1.00D-06 EigRej= -1.00D+00 NBFU= 706</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= 731 731 731 731 731 MxSgAt= 51 MxSgA2= 51.</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">-1079.97855939722</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1079.97855940</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">1.075278025081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.060554856921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.631834434851e+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=  1414494764 LenY=  1413959672</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">4.9425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">250.85</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0330</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">92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66140</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">93</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.22026</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1079.79692507</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">5.0165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">247.15</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0188</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">88</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18169</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">89</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">93</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13564</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.29514</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18030</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">93</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.55322</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">5.1195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">242.18</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0162</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">92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.59000</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">93</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19551</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">93</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.30982</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">5.1860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">239.08</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0284</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">92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.21158</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">93</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66054</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">5.2593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">235.74</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0057</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">94</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66898</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">5.3846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">230.26</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0065</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">88</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.37652</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">89</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">93</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.40830</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">89</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">94</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10684</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">93</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11669</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">94</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.31792</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">93</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14931</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">5.3937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">229.87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0756</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">87</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">94</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10279</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">88</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19082</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">89</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">93</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.21588</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">94</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.57748</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">94</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16617</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">5.5931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">221.67</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0106</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">0.42089</scalar>
                           </list>
                           <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">0.45059</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.27551</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">5.6226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">220.51</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0117</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">0.42875</scalar>
                           </list>
                           <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">0.44500</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11484</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11507</scalar>
                           </list>
                           <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">-0.18037</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15928</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">5.6376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">219.92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0940</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">89</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.28144</scalar>
                           </list>
                           <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">-0.15026</scalar>
                           </list>
                           <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">-0.16749</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">0.43569</scalar>
                           </list>
                           <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">-0.29765</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">91</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">98</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17814</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT69506.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-10T07:56:13.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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24.27267 49.93200 49.94191 50.05138</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="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">0.085744 -0.176510 0.077618 0.500576 0.010768 0.060908 -0.497557 -0.482661 -0.908893 -0.712007 1.079820 -0.503608 -0.934898 -0.447852 0.893856 -0.614024 -0.383168 0.473776 -0.877004 1.044444 -0.411068 -0.626791 -0.199844 -0.028690 -0.292180 0.196966 0.169439 0.141695 0.166707 0.138567 0.148854 0.145271 0.146570 0.114594 0.152707 0.133913 0.150400 0.168455 0.158311 0.183463 0.160578 0.180490 0.149460 0.135931 0.157889 0.169958 0.111906 0.118109 0.125576 0.118436 0.125000</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">0.5716 -0.7650 1.1709</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5109</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.6926 -144.8878 -150.2553</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2974 -0.0304 2.1509</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7474 3.0575 -2.3101 2.2974 -0.0304 2.1509</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.9060 17.4802 17.6558 -9.4656 -1.3564 15.3325 0.2926 17.4420 16.6138 -19.2883</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5988.9144 -3946.8081 -1291.0805 36.3067 93.0827 -102.3802 61.1875 21.7209 32.2544 -1689.1408 -1296.5551 -876.4184 -46.0966 12.6346 36.8359</array>
                  </list>
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            <parameterList>
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               </parameter>
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               <bondArray/>
               <formula concise="C22H26O3"/>
               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi" inline="InChI=1/22C.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;1;2;3;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/rA:51nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0687,2.1609,.9268;-2.0574,1.6953,-1.2847;2.2567,2.3176,.9977;-3.4892,-.9882,-.5457;-2.0105,-1.1851,-.3753;-2.7076,.011,.3053;-4.0273,-.5848,-1.9062;-4.4328,-1.8894,.2328;-1.4122,-2.278,.4424;-2.2807,1.3514,-.1432;-.35,-2.1531,1.2492;.1956,-3.3302,2.0144;.3852,-.8586,1.4745;-1.2621,3.3528,.6839;.1712,2.9699,.5157;.8133,2.5228,-.6922;1.0973,2.8251,1.5024;2.068,2.1323,-.3489;3.1656,1.4549,-1.0989;3.1131,-.0576,-.9352;4.0231,-.7277,-.1163;2.11,-.7955,-1.5728;3.9353,-2.1095,.0619;2.0183,-2.1726,-1.3977;2.9335,-2.835,-.5787;-1.4244,-.8698,-1.2363;-2.8329,-.0742,1.3769;-4.9776,-.0516,-1.8005;-3.3364,.0625,-2.4433;-4.2118,-1.4819,-2.5063;-5.3952,-1.3913,.3833;-4.6177,-2.8151,-.3221;-4.0317,-2.1598,1.2118;-1.8767,-3.2576,.3455;1.2376,-3.5168,1.7317;-.3804,-4.2412,1.8369;.194,-3.1263,3.0918;1.4577,-.9991,1.3126;.2605,-.527,2.5124;.0523,-.0537,.8226;-1.4175,3.962,1.573;-1.6466,3.8757,-.1922;.3612,2.4683,-1.6685;1.0836,3.0227,2.5615;4.1321,1.8367,-.7592;3.0656,1.7157,-2.1558;4.8,-.1664,.3923;1.383,-.2815,-2.1933;4.6481,-2.6158,.7034;1.2262,-2.7274,-1.8869;2.8618,-3.9077,-.4391;</scalar>
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                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
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                            dictRef="x:x"
                            size="51">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 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="51">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 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="51">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="51">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 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">1359</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">1209</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1209</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1736</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1359</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">91</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2273.5261075092</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">-0.0622699170</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">C22H26O3</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">0.2763194 0.1970513 0.1406427</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= 1209 RedAO= T EigKep= 1.00D-06 NBF= 1209</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1206 1.00D-06 EigRej= 9.01D-07 NBFU= 1206</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= 1359 1356 1356 1359 1359 MxSgAt= 51 MxSgA2= 51.</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">-1079.98543223918</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.05302087105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067588631874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.05303714310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016272050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.05329738373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260240629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.05331992458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022540847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.05332549787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005573289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.05332586134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000363473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.05332591006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.05332591348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.05332591387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.05332591409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.05332591402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000074</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">-1080.05332591</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.074971383274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.060604695119e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.632116148339e+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=  1411860328 LenY=  1410012088</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">PT55162.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-10T09:51:34.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-19.19192 -19.16226 -19.10435 -10.29594 -10.23517 -10.22869 -10.22369 -10.19625 -10.19150 -10.18965 -10.18479 -10.18403 -10.18026 -10.17941 -10.17796 -10.17765 -10.17710 -10.17681 -10.17613 -10.16706 -10.16326 -10.16018 -10.15986 -10.15398 -10.15198 -1.11300 -1.09834 -1.01337 -0.88289 -0.86676 -0.81949 -0.80696 -0.80481 -0.75512 -0.75168 -0.74303 -0.72619 -0.69779 -0.68981 -0.68787 -0.68397 -0.63744 -0.61345 -0.59764 -0.59295 -0.57549 -0.55833 -0.53813 -0.52453 -0.52227 -0.51689 -0.50016 -0.48473 -0.47461 -0.46867 -0.46563 -0.45797 -0.45647 -0.45134 -0.44147 -0.43840 -0.43051 -0.42892 -0.42721 -0.41931 -0.41627 -0.41029 -0.40334 -0.40144 -0.39274 -0.38742 -0.38469 -0.38170 -0.37543 -0.36848 -0.36815 -0.35885 -0.35646 -0.35128 -0.35015 -0.34557 -0.33541 -0.30917 -0.29521 -0.28663 -0.28432 -0.27381 -0.26222 -0.25784 -0.23488 -0.22951</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1115">-0.02503 -0.02200 -0.01260 -0.00477 -0.00280 0.00490 0.00704 0.01081 0.01668 0.02097 0.02228 0.02514 0.03020 0.03265 0.03781 0.03964 0.04067 0.04446 0.04808 0.04981 0.05336 0.05534 0.06272 0.06421 0.06708 0.06927 0.07425 0.07608 0.07853 0.08129 0.08522 0.09001 0.09327 0.09610 0.10114 0.10566 0.10862 0.11081 0.11326 0.11437 0.11858 0.12035 0.12408 0.12721 0.13063 0.13109 0.13348 0.13826 0.13961 0.14361 0.14552 0.14953 0.15070 0.15458 0.15762 0.15948 0.16092 0.16384 0.16483 0.16536 0.16893 0.17035 0.17417 0.17513 0.17689 0.18018 0.18124 0.18408 0.18723 0.18884 0.19109 0.19393 0.19449 0.19662 0.19920 0.20121 0.20330 0.20390 0.20668 0.20872 0.21127 0.21256 0.21478 0.21619 0.21909 0.22013 0.22422 0.22672 0.22816 0.23024 0.23508 0.23578 0.23763 0.24145 0.24221 0.24289 0.24474 0.24706 0.24797 0.25175 0.25321 0.25798 0.26025 0.26185 0.26320 0.26430 0.26814 0.27094 0.27400 0.27648 0.27761 0.28311 0.28883 0.29052 0.29429 0.29481 0.29635 0.29974 0.30154 0.30491 0.30689 0.31298 0.31527 0.31695 0.32299 0.32388 0.32594 0.32958 0.33090 0.33394 0.33741 0.33899 0.34364 0.34577 0.34775 0.35026 0.35426 0.35861 0.36339 0.36557 0.36958 0.37163 0.37443 0.37789 0.38085 0.38612 0.39220 0.39354 0.39562 0.40020 0.40603 0.40826 0.41123 0.41262 0.41515 0.41902 0.42539 0.42673 0.43007 0.43331 0.43959 0.44353 0.44913 0.45061 0.45068 0.45590 0.45821 0.46120 0.46470 0.46584 0.47224 0.47642 0.47691 0.47986 0.48444 0.48662 0.48900 0.49198 0.50085 0.50436 0.51249 0.51368 0.51893 0.52224 0.52422 0.52457 0.52964 0.53240 0.53317 0.53922 0.54267 0.54590 0.54694 0.54850 0.55235 0.55273 0.55507 0.56109 0.56197 0.56644 0.56798 0.57194 0.57709 0.57947 0.58288 0.58639 0.58748 0.58988 0.59256 0.59603 0.59788 0.60074 0.60237 0.60655 0.60965 0.61117 0.61510 0.61704 0.61951 0.62082 0.62209 0.62442 0.62715 0.63301 0.63370 0.63608 0.63753 0.64039 0.64666 0.64924 0.65413 0.65755 0.66315 0.66569 0.66632 0.66921 0.67280 0.67535 0.67871 0.68238 0.68682 0.69242 0.69556 0.70074 0.70239 0.70315 0.70748 0.71135 0.71654 0.71925 0.72584 0.72663 0.72951 0.73157 0.73588 0.73812 0.74659 0.75013 0.75360 0.75751 0.76109 0.76234 0.76573 0.76774 0.77644 0.77959 0.78296 0.79074 0.79767 0.79889 0.80157 0.80617 0.81209 0.81735 0.81924 0.82414 0.82728 0.83478 0.83636 0.84042 0.84363 0.84580 0.85275 0.85682 0.86032 0.86512 0.87150 0.87329 0.87674 0.88311 0.89060 0.89625 0.90415 0.90707 0.90871 0.91520 0.92354 0.92642 0.92876 0.93173 0.94273 0.94419 0.94743 0.95210 0.96036 0.96901 0.97756 0.97936 0.97997 0.98592 0.98657 0.99186 1.00038 1.01048 1.01591 1.01780 1.02261 1.02767 1.03073 1.03533 1.03639 1.04232 1.04936 1.05453 1.06204 1.06746 1.07073 1.07363 1.07990 1.08185 1.08848 1.09317 1.09462 1.10015 1.10306 1.10970 1.11498 1.11555 1.12175 1.12648 1.13099 1.13462 1.13625 1.14158 1.14382 1.15705 1.15929 1.16345 1.16598 1.17004 1.17369 1.17623 1.18011 1.18290 1.18740 1.19162 1.19600 1.19945 1.20155 1.20592 1.20986 1.21467 1.21659 1.22265 1.22356 1.22872 1.22912 1.23419 1.23812 1.24407 1.24934 1.25158 1.25540 1.26215 1.26601 1.26763 1.27174 1.27376 1.28004 1.28604 1.29286 1.29542 1.29928 1.30585 1.30937 1.31083 1.31334 1.31738 1.32068 1.32384 1.32447 1.33288 1.33500 1.33929 1.34450 1.34729 1.35017 1.35421 1.35778 1.36415 1.36570 1.37142 1.37238 1.38061 1.38364 1.38649 1.38767 1.39270 1.39460 1.39832 1.40280 1.41016 1.41432 1.41563 1.41820 1.42310 1.42698 1.42933 1.43297 1.43759 1.44202 1.44595 1.45336 1.45819 1.46193 1.46387 1.46837 1.47205 1.47448 1.48607 1.48663 1.48987 1.49294 1.50059 1.50416 1.50870 1.51067 1.51888 1.52412 1.52740 1.52847 1.53271 1.54150 1.54184 1.55149 1.55501 1.55855 1.56539 1.56864 1.57382 1.57933 1.58162 1.58315 1.59329 1.59594 1.60077 1.60824 1.60855 1.61955 1.62371 1.62520 1.62982 1.63451 1.63771 1.64426 1.65690 1.65909 1.66705 1.67229 1.67315 1.68210 1.68603 1.68986 1.69286 1.71080 1.72050 1.72588 1.72804 1.73881 1.75004 1.75142 1.75856 1.76522 1.77144 1.78415 1.78639 1.79381 1.79815 1.80531 1.80863 1.81830 1.82658 1.83459 1.83632 1.84123 1.85431 1.86068 1.86549 1.86973 1.87544 1.88845 1.89083 1.90047 1.90516 1.91198 1.92450 1.93529 1.94458 1.95029 1.95588 1.96701 1.96982 1.97166 1.98659 1.98853 1.99438 2.00329 2.00839 2.01823 2.02564 2.03248 2.03962 2.04315 2.04658 2.05074 2.05596 2.06449 2.07060 2.08188 2.09324 2.09613 2.10209 2.10854 2.11551 2.11669 2.13269 2.13882 2.14539 2.14865 2.16189 2.16411 2.17314 2.18028 2.18526 2.19052 2.20004 2.20131 2.21050 2.21691 2.22437 2.24552 2.24835 2.25464 2.27150 2.28578 2.28787 2.29896 2.30539 2.31388 2.32480 2.32833 2.33341 2.35313 2.35577 2.36391 2.37382 2.38594 2.39673 2.40773 2.41133 2.41663 2.43774 2.44038 2.45081 2.46160 2.46999 2.47840 2.48379 2.49667 2.50918 2.52860 2.53971 2.54677 2.54939 2.57008 2.58983 2.59838 2.60254 2.62375 2.64109 2.65873 2.67396 2.68306 2.68849 2.69822 2.71925 2.73630 2.75718 2.76819 2.77106 2.77145 2.78962 2.79897 2.80626 2.81145 2.81501 2.82422 2.83426 2.83722 2.84654 2.85366 2.86147 2.86877 2.87466 2.88253 2.88613 2.89097 2.89919 2.90265 2.91139 2.91335 2.92115 2.93250 2.93500 2.93875 2.94582 2.95318 2.95756 2.96976 2.97213 2.97571 2.98444 2.98829 2.99199 2.99472 2.99804 3.00338 3.00924 3.01570 3.02131 3.02616 3.03015 3.03552 3.04142 3.04413 3.05224 3.05730 3.06505 3.06777 3.07884 3.08366 3.08511 3.09383 3.09893 3.10339 3.11424 3.12565 3.13317 3.14174 3.14432 3.14826 3.15667 3.16355 3.17357 3.17556 3.17714 3.18177 3.18988 3.20067 3.20783 3.21331 3.21935 3.22148 3.22547 3.22999 3.23763 3.24768 3.25117 3.25642 3.26144 3.26610 3.26947 3.27534 3.27960 3.28558 3.28721 3.29698 3.30023 3.30321 3.30641 3.31553 3.31773 3.32822 3.33635 3.34405 3.35039 3.35520 3.36173 3.37345 3.37673 3.38707 3.38825 3.39556 3.39795 3.40270 3.41110 3.41817 3.41878 3.42872 3.43409 3.43510 3.44977 3.45999 3.46876 3.47271 3.47821 3.47895 3.48720 3.49583 3.50036 3.51026 3.53366 3.53632 3.54499 3.55058 3.55842 3.56791 3.57032 3.57798 3.58304 3.59161 3.59852 3.60328 3.61680 3.62064 3.62243 3.62727 3.63526 3.65817 3.66193 3.66773 3.67412 3.68382 3.68964 3.69311 3.69906 3.70035 3.71001 3.71451 3.72348 3.73269 3.74353 3.75207 3.75421 3.75558 3.76210 3.76594 3.78327 3.79497 3.80386 3.80559 3.81570 3.81950 3.82698 3.83612 3.83899 3.84432 3.86168 3.86427 3.87095 3.87874 3.88117 3.90607 3.91075 3.92740 3.93395 3.93973 3.95266 3.96666 3.97144 3.98556 3.99616 4.00306 4.01086 4.01727 4.02555 4.04097 4.05665 4.07315 4.07485 4.10135 4.11489 4.12012 4.13134 4.14745 4.14844 4.16418 4.17015 4.19409 4.19701 4.20280 4.21204 4.22910 4.24009 4.25512 4.26394 4.26845 4.27288 4.29726 4.30278 4.31421 4.32023 4.32922 4.33206 4.34340 4.34671 4.35207 4.35752 4.36272 4.36775 4.37103 4.37547 4.37953 4.38505 4.38890 4.39936 4.40391 4.40543 4.41645 4.42079 4.42648 4.43468 4.43813 4.44160 4.45186 4.45397 4.47097 4.47469 4.48171 4.48577 4.49292 4.49680 4.50641 4.51083 4.52191 4.52544 4.52991 4.53530 4.54775 4.54940 4.56249 4.57167 4.57402 4.57932 4.58671 4.59155 4.59808 4.60172 4.60776 4.61203 4.62178 4.62945 4.63892 4.64805 4.66447 4.67118 4.68651 4.69505 4.70176 4.71093 4.71591 4.72966 4.73311 4.74528 4.74870 4.75721 4.76541 4.76926 4.78784 4.80077 4.81015 4.82319 4.83558 4.84536 4.85113 4.86038 4.88958 4.89591 4.91478 4.93071 4.94146 4.99445 5.00747 5.03213 5.04916 5.11212 5.13123 5.14889 5.17391 5.18609 5.25334 5.25410 5.28958 5.30926 5.31700 5.34128 5.35200 5.36113 5.37406 5.39044 5.42180 5.45111 5.45793 5.48547 5.50685 5.52709 5.54720 5.56269 5.57236 5.59980 5.61650 5.64303 5.65061 5.70479 5.72603 5.74007 5.75611 5.76249 5.79170 5.79321 5.79685 5.80864 5.81173 5.82141 5.83852 5.84512 5.85103 5.85975 5.86621 5.87737 5.90500 5.91132 5.92148 5.92630 5.93674 5.95514 5.96450 5.97933 5.99310 6.00986 6.02661 6.11395 6.12637 6.16512 6.23667 6.31107 6.37874 6.42492 6.56468 6.57801 6.64485 6.70786 6.80626 6.96200 7.06130 7.12869 7.14324 7.16394 7.16968 7.18064 7.19902 7.20442 7.20969 7.22443 7.23389 7.23631 7.27024 7.27681 7.28922 7.29508 7.30627 7.30869 7.31397 7.32108 7.32819 7.34989 7.35548 7.37805 7.38246 7.38944 7.39446 7.40139 7.41874 7.43424 7.44012 7.45712 7.46155 7.46753 7.47154 7.48144 7.49288 7.50001 7.51085 7.52052 7.54284 7.55645 7.58527 7.59823 7.60470 7.61805 7.62583 7.64373 7.64695 7.65325 7.66019 7.68081 7.69348 7.71544 7.72357 7.73286 7.74141 7.75547 7.78450 7.79357 7.82883 7.84214 7.87149 7.87782 7.89090 7.91401 7.93909 7.94757 7.96976 7.97401 7.98311 7.98611 7.98956 8.00253 8.02778 8.04253 8.07217 8.08047 8.08739 8.10334 8.11694 8.13710 8.14139 8.14727 8.15612 8.17020 8.20438 8.22542 8.28175 8.29509 8.30748 8.32834 8.33369 8.35707 8.38481 8.43568 8.44774 8.46433 8.48861 8.51091 8.52103 8.60672 8.62154 8.65510 8.67477 8.73706 8.77802 8.87486 8.94568 9.05424 9.39124 14.43259 14.46454 14.47759 14.48612 14.51285 14.53689 14.57372 14.59745 14.72587 14.82231 14.92025 14.97590 15.10384 15.23514 15.32141 24.01182 24.24114 24.29223 24.35106 24.44549 24.46204 24.46830 24.55168 24.56665 24.58249 24.66992 24.76866 24.86539 24.96463 24.98336 25.18432 25.37830 25.41109 25.58459 25.61988 25.74966 25.80184 50.25960 50.27771 50.52712</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="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">-0.567794 -0.703923 -0.654801 0.481193 -0.162288 -0.238102 -0.433848 -0.438962 -0.562396 0.597608 0.663201 -0.511664 -1.075744 0.023233 1.104271 -1.145881 -0.303697 0.855664 -0.404250 0.924585 -0.538914 -0.298638 -0.328746 -0.132621 -0.295804 0.165114 0.119683 0.138542 0.172873 0.137730 0.143334 0.142841 0.155464 0.122346 0.175317 0.125793 0.154952 0.249639 0.163025 0.401996 0.145385 0.165900 0.179896 0.180664 0.128295 0.142861 0.126425 0.128213 0.132881 0.119988 0.129162</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">0.5827 -0.7518 1.1799</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5155</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.3134 -145.0244 -150.0073</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3022 -0.2430 2.2458</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5317 2.7573 -2.2256 2.3022 -0.2430 2.2458</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.5909 18.5172 17.3273 -9.0892 -0.2308 15.0904 0.3497 17.3780 15.9690 -18.8940</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5985.6918 -3948.7861 -1291.1748 34.4184 87.6718 -98.5214 60.4124 20.5612 31.8216 -1687.0635 -1293.1773 -876.4770 -42.9899 11.8287 35.4643</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1115">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="91">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-BELVIS7</scalar>
                           <formula concise="C 22.0 H 26.0 O 3.0" formalCharge="0">
                              <atomArray count="22.0 26.0 3.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2024-10-10T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single Point Bioresmethrin CONF6 gas</scalar>
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