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<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-FUENTIDUENYA</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ALCAMI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization Tetramethrin_RS CONF44 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">6-Sep-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">49</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">49</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">89</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">89</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">678</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">141</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H25NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H25NO4)]</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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                  <atom elementType="O"
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                        x3="2.6900"
                        y3="-2.15921"
                        z3="-1.7386"/>
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                        x3="-1.43769"
                        y3="0.10919"
                        z3="-2.40434"/>
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                        id="a4"
                        x3="-1.2445"
                        y3="-2.23679"
                        z3="1.48607"/>
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                        x3="-1.08782"
                        y3="-1.32787"
                        z3="-0.62986"/>
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                        x3="-1.72344"
                        y3="-0.29203"
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                        x3="-1.62656"
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                        z3="0.64801"/>
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                        x3="3.91946"
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                        z3="0.08919"/>
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                        y3="-0.4892"
                        z3="-0.86522"/>
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                        x3="5.70741"
                        y3="0.28577"
                        z3="0.9329"/>
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                        id="a28"
                        x3="5.12909"
                        y3="0.37001"
                        z3="2.59371"/>
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                        x3="5.41417"
                        y3="-1.19735"
                        z3="1.83716"/>
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                        id="a30"
                        x3="1.63238"
                        y3="-0.84487"
                        z3="1.88481"/>
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                        id="a31"
                        x3="2.96332"
                        y3="-1.88613"
                        z3="2.3618"/>
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                        id="a32"
                        x3="2.74912"
                        y3="-0.32344"
                        z3="3.1385"/>
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                        id="a33"
                        x3="1.34159"
                        y3="1.47916"
                        z3="1.45545"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.2116"
                        y3="-2.92783"
                        z3="-0.65957"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.19235"
                        y3="-1.92189"
                        z3="-2.12551"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.06828"
                        y3="3.95068"
                        z3="-0.32939"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.91542"
                        y3="2.55469"
                        z3="-0.95513"/>
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                        id="a38"
                        x3="-0.54177"
                        y3="2.65588"
                        z3="0.77205"/>
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                        id="a39"
                        x3="1.72205"
                        y3="3.34274"
                        z3="-2.20996"/>
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                        id="a40"
                        x3="2.62852"
                        y3="1.83925"
                        z3="-2.03635"/>
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                        id="a41"
                        x3="0.95376"
                        y3="1.81131"
                        z3="-2.58222"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.27242"
                        y3="2.10869"
                        z3="-1.2069"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.52279"
                        y3="0.91151"
                        z3="-1.41009"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.97291"
                        y3="-1.26086"
                        z3="2.29209"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.09387"
                        y3="0.18535"
                        z3="2.70623"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.72516"
                        y3="2.36989"
                        z3="1.15045"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.29451"
                        y3="2.36549"
                        z3="0.37385"/>
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                        id="a48"
                        x3="-5.55844"
                        y3="-0.06469"
                        z3="0.92381"/>
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                        id="a49"
                        x3="-5.37387"
                        y3="0.91658"
                        z3="2.36079"/>
               </atomArray>
               <bondArray/>
               <formula concise="C19H25NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</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=1/19C.N.4O.25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.177,-1.103,-.4885;2.69,-2.1592,-1.7386;-1.4377,.1092,-2.4043;-1.2445,-2.2368,1.4861;-1.0878,-1.3279,-.6299;3.6093,-.2093,1.1831;3.1455,.9252,.3326;3.4301,-.428,-.3092;5.0438,-.1865,1.6584;2.6765,-.8483,2.1836;1.7974,1.5335,.4714;2.4213,-1.3197,-.9196;1.1488,2.189,-.4906;.1447,-1.9072,-1.0372;-.1623,2.8662,-.228;1.6517,2.2981,-1.8963;-2.801,.1943,-.4072;-2.7444,-.4915,.7345;-3.7715,1.278,-.703;-3.6494,-.2961,1.8947;-4.4293,1.7398,.5984;-4.8477,.5585,1.4746;-1.7234,-.292,-1.3101;-1.6266,-1.4691,.648;3.9195,1.65,.0892;4.3586,-.4892,-.8652;5.7074,.2858,.9329;5.1291,.37,2.5937;5.4142,-1.1973,1.8372;1.6324,-.8449,1.8848;2.9633,-1.8861,2.3618;2.7491,-.3234,3.1385;1.3416,1.4792,1.4554;.2116,-2.9278,-.6596;.1923,-1.9219,-2.1255;-.0683,3.9507,-.3294;-.9154,2.5547,-.9551;-.5418,2.6559,.7721;1.7221,3.3427,-2.21;2.6285,1.8393,-2.0364;.9538,1.8113,-2.5822;-3.2724,2.1087,-1.2069;-4.5228,.9115,-1.4101;-3.9729,-1.2609,2.2921;-3.0939,.1853,2.7062;-3.7252,2.3699,1.1504;-5.2945,2.3655,.3739;-5.5584,-.0647,.9238;-5.3739,.9166,2.3608;</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/alcami/opt-b3lyp-pople.com-6476408/Gau-3886485.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476408/"</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 Tetramethrin_RS CONF44 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 2 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</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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.3346 1.4189 1.2032 1.2 1.199 1.4214 1.3927 1.394 1.4918 1.5189 1.5114 1.5098 1.5244 1.4856 1.0879 1.4782 1.0841 1.0907 1.0917 1.0913 1.0861 1.0914 1.092 1.3325 1.0859 1.4989 1.4969 1.0903 1.0895 1.0933 1.0922 1.0901 1.093 1.0882 1.093 1.333 1.4845 1.4875 1.4844 1.4875 1.5296 1.0923 1.0949 1.5306 1.0924 1.095 1.5292 1.0943 1.0911 1.094 1.0911</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">117.4806 123.9802 123.8117 110.2862 117.5711 120.5058 115.0321 121.1515 112.607 122.702 114.3983 124.906 111.373 113.1798 124.9615 114.2659 125.5868 115.2106 109.7967 112.0138 110.562 111.0767 107.5567 107.6733 107.777 114.2238 110.3824 109.5734 107.4889 107.6383 107.2669 125.1478 116.429 118.3313 122.7713 113.888 123.3382 121.4349 123.3845 115.1785 106.7994 110.6077 111.2242 109.605 109.25 109.3089 110.8944 110.9607 112.2123 106.2884 107.8395 108.4061 111.1478 113.0595 110.02 107.9567 106.6561 107.7357 125.0253 108.7167 126.2503 125.1571 108.6766 126.1656 109.3939 110.388 109.4484 111.06 110.8236 105.6713 109.6522 110.4039 109.137 111.1704 110.7984 105.6016 111.832 109.048 109.8173 109.3801 110.117 106.4951 111.9869 109.191 109.7477 109.2301 110.1085 106.4143 125.8277 128.0717 106.1005 125.6259 128.2864 106.0875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-0.1699 179.28 -169.0235 71.7687 -49.9 85.5063 -154.638 -34.8902 -77.1676 42.6881 162.4359 11.5821 -168.3318 176.2861 -3.6278 -11.804 168.3467 -176.5389 3.6117 -140.5182 3.0776 3.6721 147.2679 137.1221 -3.0988 -3.9578 -144.1787 -32.5321 87.4133 -152.9803 36.1844 156.1297 -84.2639 -179.4348 -59.4894 60.1169 31.9913 153.2373 -88.8468 -40.2588 80.9871 -161.0969 177.8097 -60.9443 56.9716 1.7187 144.5823 -140.3255 2.5381 -155.4639 28.0934 -80.9137 102.6437 60.547 -115.8956 51.8662 -128.6876 -21.9324 157.5139 -166.4454 13.0009 -174.9867 5.5635 1.3941 -178.0557 114.2198 -127.8933 -6.4498 -66.2879 51.5991 173.0426 -125.0732 -3.4764 117.02 55.4455 177.0423 -62.4612 0.634 -179.0674 179.673 -0.0283 15.1266 137.624 -106.4735 -163.7448 -41.2474 74.6551 -177.7038 2.2075 1.3204 -178.7683 13.3327 136.1517 -108.2022 -167.0177 -44.1988 71.4474 177.9973 -2.1588 -1.7003 178.1437 -44.6704 76.4273 -167.2319 -166.7655 -45.6678 70.673 76.0965 -162.8058 -46.465 -42.9774 78.1291 -165.5847 -165.3412 -44.2347 72.0515 77.5541 -161.3394 -45.0532 61.4802 -59.6038 -176.1178 -59.4249 179.4912 62.9771 -176.1295 62.7866 -53.7274</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">702</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">678</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1064</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">702</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2220.8600744234</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 678 RedAO= T EigKep= 1.31D-06 NBF= 678</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 677 1.00D-06 EigRej= 5.77D-07 NBFU= 677</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 15 out of a maximum of 283</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="141">0.00191 0.00270 0.00584 0.00637 0.00645 0.00696 0.00762 0.00961 0.01172 0.01238 0.01322 0.01390 0.01457 0.01505 0.01595 0.01770 0.01877 0.02089 0.02134 0.02362 0.02448 0.02933 0.02982 0.03192 0.03296 0.03544 0.04146 0.04258 0.04457 0.04621 0.04859 0.04911 0.05319 0.05525 0.05622 0.05784 0.05831 0.05911 0.05995 0.06961 0.07029 0.07122 0.07389 0.07435 0.07494 0.07561 0.08193 0.08220 0.09173 0.09202 0.09236 0.09333 0.09718 0.09941 0.11182 0.11368 0.12220 0.12865 0.13757 0.15827 0.15912 0.15972 0.15996 0.16000 0.16001 0.16004 0.16006 0.16019 0.16046 0.16049 0.16116 0.16267 0.17032 0.18617 0.18870 0.19180 0.19680 0.22260 0.23236 0.23599 0.24365 0.24581 0.24767 0.24956 0.24988 0.25033 0.25048 0.25181 0.25889 0.26290 0.28311 0.28533 0.28733 0.28917 0.31022 0.31251 0.31693 0.32145 0.32524 0.32761 0.33188 0.33581 0.33833 0.34150 0.34243 0.34262 0.34332 0.34373 0.34434 0.34470 0.34483 0.34538 0.34543 0.34559 0.34580 0.34615 0.34656 0.34677 0.34688 0.34709 0.34757 0.34788 0.34811 0.34873 0.35033 0.35057 0.35133 0.35292 0.35515 0.36379 0.37995 0.42532 0.44791 0.45552 0.54205 0.58646 0.59840 1.01449 1.04390 1.05153 1.24534</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.23921703e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="273">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</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">0.000027 0.000003 0.001359 0.000418</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.897388e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.3531 1.4415 1.212 1.2083 1.2072 1.4279 1.4065 1.4087 1.5015 1.5354 1.5195 1.5177 1.5438 1.4923 1.0886 1.4799 1.0833 1.093 1.095 1.0944 1.0871 1.0941 1.095 1.3371 1.0877 1.507 1.5051 1.0894 1.0885 1.0967 1.094 1.0927 1.0963 1.0901 1.0959 1.3408 1.4919 1.4949 1.4917 1.4953 1.5408 1.0936 1.0975 1.5413 1.0942 1.0975 1.5395 1.0963 1.0929 1.0962 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">116.5928 123.7626 123.8703 110.06 117.8318 119.908 114.9664 120.6514 113.0605 122.6813 114.4884 124.8609 110.8301 113.4585 125.724 114.7726 125.4116 115.2638 109.2489 111.8473 110.2009 110.7655 107.8947 108.0477 107.9485 112.9578 110.2815 109.4434 107.8727 108.4673 107.6597 125.8345 115.7048 118.4093 122.4545 113.877 123.6663 121.5469 123.5691 114.8755 106.8056 109.4706 110.0731 109.797 109.6766 110.929 110.5914 110.3902 112.137 106.5202 108.1101 108.9006 110.7232 112.7896 109.6311 108.2914 106.8279 108.372 124.9793 108.8317 126.1819 125.1223 108.8674 126.0101 109.5843 110.1232 109.0661 111.48 110.6905 105.8184 109.848 110.084 108.8286 111.5183 110.7781 105.6821 111.74 108.866 109.8636 109.1376 110.2415 106.8561 111.8701 108.967 109.8234 108.9852 110.2587 106.7916 125.3961 128.5318 106.0688 125.3318 128.6919 105.9762</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-0.2922 179.1875 -166.2491 74.9325 -47.2468 84.6057 -156.7885 -34.6538 -76.4127 42.1932 164.3278 11.6119 -167.7732 174.903 -4.4822 -12.5318 167.5444 -175.8012 4.275 -140.6233 3.6602 3.9319 148.2154 137.3729 -3.8089 -3.72 -144.9018 -32.524 87.4933 -153.1207 36.5538 156.5711 -84.0429 -179.4073 -59.3899 59.996 33.5415 154.3304 -87.4127 -38.5628 82.226 -159.517 179.6671 -59.544 58.7129 2.5584 144.0765 -139.0799 2.4383 -147.3002 35.3636 -72.6893 109.9745 68.089 -109.2472 44.912 -135.6154 -28.7527 150.7198 -172.1637 7.3089 -176.0247 5.0864 1.2465 -177.6425 114.5953 -127.7775 -6.1568 -66.4251 51.2021 172.8228 -124.4383 -2.9093 117.9437 56.6054 178.1344 -61.0127 0.4268 -179.4368 179.5068 -0.3568 15.2287 138.2048 -106.0863 -163.6924 -40.7164 74.9925 -176.4135 2.9458 2.6526 -177.9881 13.5143 136.689 -107.9228 -166.6453 -43.4706 71.9176 177.7251 -2.3546 -2.1369 177.7834 -44.6184 75.9948 -167.3085 -166.7876 -46.1744 70.5223 75.7122 -163.6746 -46.9778 -42.9937 77.5789 -165.7665 -165.3214 -44.7488 71.9058 77.2679 -162.1594 -45.5048 61.22 -59.342 -176.255 -59.2346 -179.7966 63.2904 -176.3058 63.1322</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0580025361</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.176967"
                                 y3="-1.10302"
                                 z3="-0.48853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.689998"
                                 y3="-2.159213"
                                 z3="-1.7386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.437689"
                                 y3="0.109195"
                                 z3="-2.404341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.2445"
                                 y3="-2.236786"
                                 z3="1.486074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.087819"
                                 y3="-1.327873"
                                 z3="-0.62986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.609276"
                                 y3="-0.209312"
                                 z3="1.18311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.145538"
                                 y3="0.925149"
                                 z3="0.332571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.430049"
                                 y3="-0.427969"
                                 z3="-0.309228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.043848"
                                 y3="-0.18649"
                                 z3="1.658374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.676521"
                                 y3="-0.848259"
                                 z3="2.183643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.797392"
                                 y3="1.533541"
                                 z3="0.47137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.421348"
                                 y3="-1.319698"
                                 z3="-0.91956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.148852"
                                 y3="2.18899"
                                 z3="-0.49057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.14465"
                                 y3="-1.907214"
                                 z3="-1.037157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.162332"
                                 y3="2.86615"
                                 z3="-0.228014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.651738"
                                 y3="2.298086"
                                 z3="-1.896272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.800968"
                                 y3="0.194269"
                                 z3="-0.407219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.744401"
                                 y3="-0.491548"
                                 z3="0.734461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.77151"
                                 y3="1.277956"
                                 z3="-0.702979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.649434"
                                 y3="-0.296135"
                                 z3="1.894687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.429274"
                                 y3="1.73984"
                                 z3="0.598439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.847706"
                                 y3="0.558495"
                                 z3="1.474606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.723439"
                                 y3="-0.292026"
                                 z3="-1.310055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.626558"
                                 y3="-1.469145"
                                 z3="0.648007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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2.127621 3.287695 1.092311 3.942738 2.175687 3.474926 2.858921 4.353214 7.322117 8.068404 9.409531 9.383664 9.780243 6.506869 8.220628 7.813883 5.364103 6.148532 5.393894 3.798624 2.412012 3.416457 5.241546 5.965040 4.454277 0.000000 6.115131 7.846117 3.339174 5.389502 4.174041 8.608800 7.863862 8.139641 10.106515 8.236613 6.623558 7.310264 5.886001 5.465279 4.922552 6.346949 2.117748 3.119350 1.094859 3.625289 2.174644 2.924325 3.048749 4.276850 8.606084 9.007714 10.513715 10.463387 10.664667 7.199126 8.837182 8.665763 6.551684 6.141512 5.547301 5.499745 3.990013 4.863449 6.748980 7.238377 5.672404 1.742969 0.000000 5.854736 7.838863 5.510066 3.007705 4.106823 7.734668 7.700040 7.890774 9.102622 6.663099 6.664837 7.155742 6.773263 5.334408 6.156592 7.864166 3.282850 2.127739 3.931487 1.092365 3.475764 2.177984 4.355937 2.872583 8.695697 8.943095 9.896871 9.251870 9.398309 5.635443 6.964700 6.839649 6.037514 5.385267 6.107499 7.019864 5.869507 5.424399 8.596169 8.480854 7.580844 4.907902 4.327553 0.000000 5.486937 7.662029 5.372773 3.282640 4.176555 6.885339 6.716534 7.213233 8.213331 5.885484 5.544068 6.769728 5.677572 5.373995 4.938664 6.940281 3.127210 2.113812 3.643580 1.095025 2.939814 2.175329 4.270425 3.021037 7.627637 8.291590 8.978722 8.225810 8.663369 4.906486 6.410871 5.881011 4.786621 5.652134 6.211723 5.704993 4.874933 4.044478 7.571733 7.614015 6.855274 4.363911 4.417376 1.742341 0.000000 6.227212 8.367413 4.793725 5.242875 4.878370 7.774783 7.068428 7.820208 9.148143 7.239160 5.626650 7.461738 5.146034 6.168845 3.852295 6.180510 2.830863 3.053316 2.151667 2.768987 1.094284 2.155534 4.140865 4.403945 7.751430 8.808255 9.662519 9.191315 9.834838 6.291039 8.019772 7.288525 5.153481 6.843972 6.670696 4.249899 3.516002 3.218534 6.473864 7.127867 6.011417 2.414607 3.052782 3.814059 2.755203 0.000000 7.392851 9.417416 5.261583 6.230617 5.687232 9.303863 8.562164 9.186288 10.725866 8.782986 7.141195 8.648003 6.503479 7.059135 5.191541 7.308098 3.397354 3.846527 2.159123 3.479006 1.091105 2.162532 4.759250 5.313517 9.246085 10.142390 11.210710 10.842563 11.380285 7.782752 9.498417 8.920402 6.781832 7.707421 7.398249 5.506437 4.580219 4.778224 7.540767 8.298211 6.934429 2.579445 2.427357 4.310074 3.877602 1.750996 0.000000 6.959784 8.916964 5.299759 4.862536 4.898572 9.172528 8.780016 9.079944 10.628407 8.367546 7.541047 8.285539 7.215774 6.305994 6.247765 8.094586 3.072844 2.852525 2.764468 2.154181 2.153423 1.094025 4.443996 4.184290 9.667848 10.086113 11.271311 10.825941 11.068668 7.296590 8.832096 8.601594 7.090602 6.633097 6.768990 6.916336 5.652371 5.708906 8.627672 8.911448 7.630234 3.806496 2.733614 2.411834 3.051828 3.056057 2.505579 0.000000 7.423667 9.554655 6.233126 5.268824 5.687861 9.129700 8.757512 9.297621 10.499473 8.243469 7.441607 8.747973 7.231540 7.069221 6.137006 8.330083 3.847522 3.397332 3.476325 2.159073 2.162384 1.091052 5.316152 4.761053 9.594994 10.349171 11.190691 10.519751 11.005663 7.239944 8.795671 8.253809 6.799523 7.422898 7.691986 6.677737 5.792799 5.375729 8.782374 9.177383 8.079158 4.308787 3.865738 2.590108 2.419169 2.509037 2.460408 1.749824 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H25NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.285509"
                                 y3="-0.73436"
                                 z3="0.834452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.91508"
                                 y3="-1.103231"
                                 z3="2.309551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.397684"
                                 y3="0.903256"
                                 z3="2.281834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.052097"
                                 y3="-2.73183"
                                 z3="-0.427964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.944468"
                                 y3="-1.0711"
                                 z3="1.171487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.59041"
                                 y3="-0.355941"
                                 z3="-1.178868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.035952"
                                 y3="0.976271"
                                 z3="-0.800372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.460123"
                                 y3="0.000982"
                                 z3="0.291723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.007336"
                                 y3="-0.400676"
                                 z3="-1.7030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.704912"
                                 y3="-1.403442"
                                 z3="-1.80973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.633528"
                                 y3="1.373041"
                                 z3="-1.087926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.552549"
                                 y3="-0.667108"
                                 z3="1.248347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.942953"
                                 y3="2.292347"
                                 z3="-0.414481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.344942"
                                 y3="-1.347527"
                                 z3="1.702067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.431511"
                                 y3="2.707892"
                                 z3="-0.844432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.458641"
                                 y3="2.972973"
                                 z3="0.814993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.799016"
                                 y3="0.10435"
                                 z3="0.478426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.697978"
                                 y3="-0.959988"
                                 z3="-0.317786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.863131"
                                 y3="1.135775"
                                 z3="0.391103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.638533"
                                 y3="-1.299012"
                                 z3="-1.41497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.58563"
                                 y3="1.007796"
                                 z3="-0.95102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.905142"
                                 y3="-0.4491"
                                 z3="-1.288207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.663673"
                                 y3="0.091062"
                                 z3="1.439407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.490435"
                                 y3="-1.735188"
                                 z3="0.074195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.741361"
                                 y3="1.79933"
                                 z3="-0.892747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.400304"
                                 y3="0.233495"
                                 z3="0.778735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.635838"
                                 y3="0.366065"
                                 z3="-1.248298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.02195"
                                 y3="-0.240743"
                                 z3="-2.782818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.46925"
                                 y3="-1.369023"
                                 z3="-1.503317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.67085"
                                 y3="-1.370547"
                                 z3="-1.479329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.086291"
                                 y3="-2.403186"
                                 z3="-1.594727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.70961"
                                 y3="-1.281167"
                                 z3="-2.894852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.167156"
                                 y3="0.908354"
                                 z3="-1.951463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.502228"
                                 y3="-2.425794"
                                 z3="1.738127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.413654"
                                 y3="-0.93953"
                                 z3="2.709949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.4397"
                                 y3="3.752063"
                                 z3="-1.168429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.138007"
                                 y3="2.639166"
                                 z3="-0.014389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.807273"
                                 y3="2.099883"
                                 z3="-1.667502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.434503"
                                 y3="4.059995"
                                 z3="0.703456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.477189"
                                 y3="2.684072"
                                 z3="1.066679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.822996"
                                 y3="2.731667"
                                 z3="1.670774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.436623"
                                 y3="2.133879"
                                 z3="0.513676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.562941"
                                 y3="1.008939"
                                 z3="1.223506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.875515"
                                 y3="-2.36522"
                                 z3="-1.397602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.146412"
                                 y3="-1.122337"
                                 z3="-2.377094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.955125"
                                 y3="1.432787"
                                 z3="-1.737979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.502458"
                                 y3="1.599146"
                                 z3="-0.935436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.542916"
                                 y3="-0.868787"
                                 z3="-0.504626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.479176"
                                 y3="-0.502533"
                                 z3="-2.214503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C19H25NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/19C.N.4O.25H">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  <module cmlx:templateRef="l601.state">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H25NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.295223"
                                 y3="-0.677436"
                                 z3="0.865152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.912883"
                                 y3="-0.76619"
                                 z3="2.42572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.33703"
                                 y3="1.221111"
                                 z3="2.086495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.107075"
                                 y3="-2.810004"
                                 z3="-0.070529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.955036"
                                 y3="-0.929589"
                                 z3="1.289403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.563074"
                                 y3="-0.519799"
                                 z3="-1.204241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.090721"
                                 y3="0.881371"
                                 z3="-0.943055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.491627"
                                 y3="-0.018822"
                                 z3="0.24534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.968946"
                                 y3="-0.704276"
                                 z3="-1.750517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.586594"
                                 y3="-1.565561"
                                 z3="-1.710491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.699417"
                                 y3="1.331372"
                                 z3="-1.240906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.570809"
                                 y3="-0.521755"
                                 z3="1.288981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.008161"
                                 y3="2.24579"
                                 z3="-0.552492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.343973"
                                 y3="-1.147872"
                                 z3="1.840729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.362525"
                                 y3="2.692885"
                                 z3="-0.991228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.508086"
                                 y3="2.887191"
                                 z3="0.713961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.799413"
                                 y3="0.184936"
                                 z3="0.433345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.727194"
                                 y3="-0.991536"
                                 z3="-0.205701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.85177"
                                 y3="1.217899"
                                 z3="0.207151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.6905"
                                 y3="-1.466412"
                                 z3="-1.240926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.599797"
                                 y3="0.91434"
                                 z3="-1.105187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.950919"
                                 y3="-0.579442"
                                 z3="-1.228983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.647945"
                                 y3="0.290921"
                                 z3="1.380761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.528527"
                                 y3="-1.736981"
                                 z3="0.287602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.841406"
                                 y3="1.650345"
                                 z3="-1.116677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.450715"
                                 y3="0.208715"
                                 z3="0.694777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.652718"
                                 y3="0.06465"
                                 z3="-1.381869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.959793"
                                 y3="-0.650093"
                                 z3="-2.844138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.371251"
                                 y3="-1.68107"
                                 z3="-1.464599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.580103"
                                 y3="-1.428618"
                                 z3="-1.323202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.922432"
                                 y3="-2.567256"
                                 z3="-1.426051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.545684"
                                 y3="-1.526968"
                                 z3="-2.804094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.241136"
                                 y3="0.893777"
                                 z3="-2.124923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.497356"
                                 y3="-2.212502"
                                 z3="2.013457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.448632"
                                 y3="-0.584771"
                                 z3="2.766309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.348567"
                                 y3="3.750168"
                                 z3="-1.282328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.074147"
                                 y3="2.607154"
                                 z3="-0.164687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.733299"
                                 y3="2.111974"
                                 z3="-1.839217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.5107"
                                 y3="3.979505"
                                 z3="0.620737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.514111"
                                 y3="2.564307"
                                 z3="0.982159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.834041"
                                 y3="2.64109"
                                 z3="1.542209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.402893"
                                 y3="2.215028"
                                 z3="0.190807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.544946"
                                 y3="1.215781"
                                 z3="1.057994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.938283"
                                 y3="-2.518222"
                                 z3="-1.069276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.200511"
                                 y3="-1.433425"
                                 z3="-2.222376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.965323"
                                 y3="1.205642"
                                 z3="-1.950399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.50617"
                                 y3="1.522034"
                                 z3="-1.1651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.582235"
                                 y3="-0.868867"
                                 z3="-0.38085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.537371"
                                 y3="-0.756593"
                                 z3="-2.134045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C19H25NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/19C.N.4O.25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2952,-.6774,.8652;-2.9129,-.7662,2.4257;1.337,1.2211,2.0865;1.1071,-2.81,-.0705;.955,-.9296,1.2894;-3.5631,-.5198,-1.2042;-3.0907,.8814,-.9431;-3.4916,-.0188,.2453;-4.9689,-.7043,-1.7505;-2.5866,-1.5656,-1.7105;-1.6994,1.3314,-1.2409;-2.5708,-.5218,1.289;-1.0082,2.2458,-.5525;-.344,-1.1479,1.8407;.3625,2.6929,-.9912;-1.5081,2.8872,.714;2.7994,.1849,.4333;2.7272,-.9915,-.2057;3.8518,1.2179,.2072;3.6905,-1.4664,-1.2409;4.5998,.9143,-1.1052;4.9509,-.5794,-1.229;1.6479,.2909,1.3808;1.5285,-1.737,.2876;-3.8414,1.6503,-1.1167;-4.4507,.2087,.6948;-5.6527,.0646,-1.3819;-4.9598,-.6501,-2.8441;-5.3713,-1.6811,-1.4646;-1.5801,-1.4286,-1.3232;-2.9224,-2.5673,-1.4261;-2.5457,-1.527,-2.8041;-1.2411,.8938,-2.1249;-.4974,-2.2125,2.0135;-.4486,-.5848,2.7663;.3486,3.7502,-1.2823;1.0741,2.6072,-.1647;.7333,2.112,-1.8392;-1.5107,3.9795,.6207;-2.5141,2.5643,.9822;-.834,2.6411,1.5422;3.4029,2.215,.1908;4.5449,1.2158,1.058;3.9383,-2.5182,-1.0693;3.2005,-1.4334,-2.2224;3.9653,1.2056,-1.9504;5.5062,1.522,-1.1651;5.5822,-.8689,-.3809;5.5374,-.7566,-2.134;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3991880 0.1595325 0.1511925</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= 698 695 695 697 698 MxSgAt= 49 MxSgA2= 49.</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= 678 RedAO= T EigKep= 1.47D-06 NBF= 678</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 677 1.00D-06 EigRej= 5.80D-07 NBFU= 677</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= 694 694 694 694 694 MxSgAt= 49 MxSgA2= 49.</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">1.39385316e+00 6.70147206e-01 -1.31173237e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004734152 0.007780475 0.009303346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002896723 -0.011235470 -0.011043908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005035166 0.005068944 -0.013682759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005982506 -0.010547027 0.011020068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003933701 -0.004827226 -0.002830141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001748262 -0.001037556 0.006120954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000594859 0.008805150 0.001203031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002941316 -0.004677559 -0.007752995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004082985 0.000155678 0.000602297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003294524 -0.001950619 0.002497485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000185821 0.000514034 0.002896526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009246498 0.006163462 0.003557931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000637931 0.001029074 -0.000093525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005181595 -0.010357740 -0.007078713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003545163 0.000664651 0.000582761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001803345 -0.000308686 -0.003329586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001455681 0.003062380 -0.003553705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000663758 -0.001387546 0.004522660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000455879 0.002319920 -0.003178011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100392 -0.002114389 0.002759033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002614774 0.004284062 0.000660809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004258486 0.000529834 0.002817985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005904755 0.002513455 0.004110070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006078539 0.005212096 -0.000208144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000203073 0.000164243 -0.000389051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000935634 -0.001106101 -0.000653336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000763413 0.000783540 -0.001365539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000295850 0.001114135 0.001996372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000369307 -0.002228983 0.000404162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001018537 0.000147627 -0.002438054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000761006 -0.001892260 0.000074420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000408838 0.001256329 0.001721795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272738 -0.000501920 0.000800676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001118214 0.000397239 0.001603928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001529735 0.001730413 -0.000140408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000510250 0.002288464 -0.000434043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001099359 -0.001183135 -0.001615826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000438340 -0.000502869 0.001714156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000229117 0.002305174 -0.000331687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001293148 -0.000848142 0.000268988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001899461 -0.001001936 -0.001113573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000969173 0.000249469 -0.001108806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001041875 -0.000899789 -0.001100719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000373915 -0.001469581 0.000454091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001140672 0.000653563 0.001091251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001240897 0.000423523 0.000919012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001158452 0.000954809 -0.000266631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000688567 -0.000922720 -0.001267461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000851303 0.000429512 0.001272814</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013682759</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003621725</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">-1095.08971015305</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.08971376546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003612408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.08971376445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.08971380800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.08971381329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.08971381419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.08971381428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.08971381408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.08971381404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1095.08971381</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.090471504952e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.979912200635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.580377439637e+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= 11324620800 LenX= 11323621630 LenY= 11323128124</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">PT70263.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  6 10:09:23 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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.013751 -0.252353 -0.256244 -0.260666 0.271217 -0.042056 0.154920 -0.226706 -0.215163 -0.563486 -0.533608 -0.015885 0.787865 -0.171088 -0.722663 -0.743116 0.623934 0.571149 -0.564320 -0.602414 -0.302476 -0.309644 -0.242939 -0.343606 0.163348 0.167414 0.134847 0.150094 0.151269 0.153514 0.149846 0.142354 0.116312 0.207107 0.201231 0.151575 0.131115 0.130135 0.141416 0.147305 0.176304 0.166337 0.179644 0.182848 0.179640 0.154629 0.153180 0.159680 0.154454</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="89">-19.16973 -19.13815 -19.13755 -19.10696 -14.37338 -10.30994 -10.30910 -10.30268 -10.27650 -10.21699 -10.21617 -10.20100 -10.19979 -10.19972 -10.19165 -10.19144 -10.19077 -10.19029 -10.17747 -10.16776 -10.16492 -10.16220 -10.16028 -10.15733 -1.11651 -1.09187 -1.07645 -1.02404 -0.97689 -0.88757 -0.87944 -0.81145 -0.80969 -0.78073 -0.74969 -0.73386 -0.70408 -0.69509 -0.69190 -0.68007 -0.66690 -0.64168 -0.62856 -0.59142 -0.57652 -0.56925 -0.56124 -0.52607 -0.51301 -0.50534 -0.49199 -0.48718 -0.48652 -0.47782 -0.47397 -0.46427 -0.45956 -0.45791 -0.45323 -0.44774 -0.44198 -0.43728 -0.43184 -0.42447 -0.41771 -0.41612 -0.41302 -0.40822 -0.40570 -0.39132 -0.38689 -0.38498 -0.38172 -0.37078 -0.36497 -0.35891 -0.35634 -0.35506 -0.35093 -0.33570 -0.31906 -0.31397 -0.30957 -0.30424 -0.29524 -0.28635 -0.28493 -0.26737 -0.23521</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="588">-0.10254 -0.01465 -0.01133 0.00071 0.00550 0.00690 0.00892 0.01495 0.01993 0.02076 0.02779 0.03099 0.03435 0.03785 0.04029 0.04203 0.04779 0.04892 0.05380 0.05633 0.06100 0.06486 0.06600 0.07187 0.07353 0.07623 0.07768 0.08447 0.08689 0.09162 0.09375 0.09562 0.09862 0.10044 0.10389 0.10621 0.11019 0.11302 0.11954 0.12245 0.12538 0.12678 0.13038 0.13343 0.13557 0.13812 0.14162 0.14549 0.14708 0.14981 0.15259 0.15533 0.15928 0.15967 0.16212 0.16450 0.16831 0.17011 0.17221 0.17250 0.17789 0.18033 0.18161 0.18535 0.18784 0.18964 0.19134 0.19384 0.19820 0.20051 0.20252 0.20529 0.20697 0.20837 0.21013 0.21346 0.21452 0.21688 0.21969 0.22121 0.22599 0.22731 0.23091 0.23311 0.23484 0.23608 0.23988 0.24184 0.24539 0.24688 0.25072 0.25415 0.25567 0.25888 0.25924 0.26278 0.26590 0.26790 0.27080 0.27317 0.27460 0.27702 0.27902 0.28296 0.28792 0.29052 0.29286 0.29576 0.29945 0.30146 0.30391 0.30667 0.30984 0.31480 0.31924 0.32442 0.32962 0.33264 0.33628 0.33801 0.34245 0.34762 0.34810 0.35371 0.35970 0.36003 0.36503 0.37042 0.37417 0.37610 0.37986 0.38516 0.38824 0.39069 0.39211 0.40085 0.40439 0.40867 0.41159 0.41604 0.42168 0.42886 0.43206 0.44170 0.44477 0.45607 0.45702 0.46416 0.46885 0.47080 0.47330 0.48230 0.48747 0.49705 0.49986 0.51355 0.51444 0.52413 0.52883 0.54042 0.54794 0.55325 0.55387 0.55861 0.56054 0.57189 0.58036 0.58740 0.59194 0.59585 0.60077 0.60613 0.61191 0.61606 0.61773 0.62101 0.62907 0.63268 0.63914 0.64496 0.65335 0.65607 0.65978 0.66294 0.66780 0.67155 0.67325 0.67583 0.68315 0.68399 0.68909 0.69105 0.69363 0.69689 0.70329 0.70959 0.71019 0.71207 0.71549 0.72293 0.72689 0.72856 0.73310 0.74021 0.74498 0.74913 0.75030 0.75338 0.75920 0.76058 0.76548 0.76981 0.78050 0.78274 0.78938 0.79366 0.80264 0.81239 0.81356 0.81641 0.82368 0.83528 0.83898 0.84218 0.84463 0.85596 0.87121 0.89049 0.89797 0.90443 0.91437 0.91551 0.92636 0.93880 0.94466 0.95521 0.96340 0.96840 0.97635 0.99494 0.99650 1.00482 1.01923 1.02427 1.03863 1.04564 1.05488 1.06410 1.06795 1.08281 1.09251 1.09670 1.10791 1.11738 1.12441 1.13794 1.14288 1.15346 1.16877 1.17576 1.18449 1.19698 1.20423 1.21168 1.21805 1.22499 1.23123 1.23969 1.25121 1.25466 1.26681 1.27111 1.27916 1.29185 1.30168 1.30537 1.31603 1.33252 1.34495 1.35515 1.35942 1.36836 1.37327 1.38968 1.39633 1.40049 1.40345 1.41245 1.43683 1.44499 1.45123 1.45827 1.46801 1.47233 1.47956 1.48388 1.49197 1.49884 1.50329 1.51081 1.51499 1.51986 1.52466 1.54426 1.54983 1.55005 1.55369 1.56080 1.56385 1.57593 1.58005 1.58710 1.58942 1.60585 1.61095 1.61454 1.62471 1.62673 1.62777 1.63647 1.64210 1.64475 1.65014 1.65930 1.66090 1.66737 1.67048 1.67506 1.67686 1.68626 1.69905 1.70416 1.71125 1.72043 1.72475 1.73185 1.73703 1.73830 1.74455 1.75049 1.75604 1.76266 1.76986 1.77577 1.78489 1.79061 1.79812 1.80335 1.81394 1.82382 1.82703 1.83197 1.83697 1.84907 1.85965 1.86932 1.87519 1.88470 1.89908 1.90682 1.91034 1.92300 1.92668 1.93289 1.94041 1.94243 1.96008 1.96614 1.97861 1.98567 1.98920 2.00556 2.01508 2.02300 2.03135 2.05050 2.05947 2.06811 2.07915 2.08734 2.09759 2.09849 2.12060 2.12492 2.14715 2.15544 2.16138 2.17871 2.18425 2.19025 2.19812 2.20422 2.20945 2.22142 2.23473 2.24796 2.25406 2.25675 2.25886 2.27649 2.29953 2.30907 2.32077 2.32816 2.33061 2.35493 2.39231 2.39697 2.42334 2.43607 2.43862 2.45089 2.45357 2.47557 2.48357 2.48838 2.49333 2.50206 2.50896 2.51408 2.51855 2.52407 2.52894 2.53206 2.53899 2.54979 2.55293 2.55879 2.56478 2.57322 2.57841 2.58691 2.59981 2.60986 2.61497 2.63342 2.63365 2.65091 2.65597 2.66934 2.67581 2.68137 2.69763 2.70402 2.71111 2.71740 2.73391 2.74897 2.75142 2.75665 2.76228 2.76686 2.77383 2.78809 2.79171 2.80716 2.80927 2.81656 2.82085 2.82799 2.84444 2.85611 2.86373 2.87517 2.88263 2.88800 2.89588 2.89799 2.90882 2.91797 2.92301 2.92644 2.93707 2.93874 2.94331 2.95463 2.96619 2.97843 2.98054 3.00543 3.01830 3.02606 3.03956 3.05605 3.07848 3.09267 3.09752 3.11973 3.13162 3.14447 3.16953 3.17922 3.18614 3.21176 3.22417 3.23783 3.26047 3.26118 3.28484 3.29608 3.34008 3.35267 3.36245 3.37176 3.38119 3.39121 3.42182 3.47960 3.48646 3.50636 3.53933 3.57707 3.59137 3.60372 3.64178 3.68721 3.71277 3.72386 3.74097 3.75676 3.77880 3.78789 3.79506 3.81471 3.83214 3.84183 3.84240 3.84434 3.84982 3.85713 3.85878 3.86957 3.87549 3.94563 3.96306 4.02937 4.08487 4.11669 4.12210 4.14822 4.21469 4.22367 4.26750 4.27160 4.29552 4.30751 4.33515 4.46302 4.57565 4.62147 4.96170 5.02824 5.08754 5.10905 5.12287 5.12974 5.23327 5.25976 5.29351 5.46233 5.66902 5.77641 5.84831 5.89669 23.65741 23.73432 23.81359 23.82042 23.85308 23.87156 23.87637 23.89581 23.91211 23.92134 23.93507 23.94297 23.95444 23.96743 23.99072 24.00335 24.00645 24.19885 24.28840 35.55385 49.95262 50.01392 50.04416 50.07357</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.021785 -0.241927 -0.255058 -0.259515 0.275205 0.003913 0.118983 -0.245772 -0.223659 -0.569196 -0.614480 -0.019486 0.864635 -0.144844 -0.699415 -0.789205 0.554536 0.634916 -0.531865 -0.623564 -0.311649 -0.295813 -0.234067 -0.382273 0.163268 0.168345 0.135483 0.150351 0.151929 0.153406 0.149379 0.141136 0.116844 0.210249 0.199573 0.150714 0.127565 0.130174 0.142799 0.151506 0.184656 0.168476 0.180769 0.183952 0.181544 0.155949 0.154316 0.160079 0.155352</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.47338942e+00 4.79536512e-01 -1.37852411e+00</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">3.7450 1.2189 -3.5039</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2714</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.1427 -151.5389 -152.1829</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8697 5.2988 -1.9517</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.4788 -7.9174 -8.5614 -1.8697 5.2988 -1.9517</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.3527 17.9619 -13.3940 -5.5000 3.5750 -40.3527 28.2709 -16.1362 7.9588 -14.0256</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6980.5391 -2190.0711 -1667.6546 -34.4983 45.3375 36.8714 -20.7436 33.9796 1.8445 -1560.1910 -1575.5276 -644.5258 46.3312 -16.9336 -33.1626</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="89">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.04E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.8008263,-5.1954559,-7.6053704,1.5648613,2.2969176,0.3446857</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H25N1O4)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3469369 1.1835696 1.0421536</array>
               </module>
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                        z3="-2.418702">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="2.604957"
                        y3="1.625744"
                        z3="-2.112561">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="0.899729"
                        y3="1.57978"
                        z3="-2.594504">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.257472"
                        y3="2.186639"
                        z3="-1.07502">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.513932"
                        y3="1.002337"
                        z3="-1.346183">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.001907"
                        y3="-1.372232"
                        z3="2.250392">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.12396"
                        y3="0.053692"
                        z3="2.747065">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.739553"
                        y3="2.326826"
                        z3="1.305714">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.30605"
                        y3="2.37721"
                        z3="0.509124">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.581902"
                        y3="-0.090237"
                        z3="0.924879">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.414997"
                        y3="0.811142"
                        z3="2.424203">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C19H25NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/19C.N.4O.25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1973,-1.0818,-.4705;2.7003,-2.0159,-1.8593;-1.3864,.26,-2.3543;-1.2661,-2.3313,1.4174;-1.0872,-1.3073,-.6629;3.6017,-.185,1.2221;3.2012,.9739,.3554;3.4664,-.4024,-.2917;5.0263,-.2171,1.7499;2.5976,-.7932,2.184;1.8631,1.6275,.4517;2.4495,-1.2481,-.9557;1.1863,2.1784,-.5613;.1566,-1.8648,-1.0884;-.1222,2.8925,-.3395;1.6407,2.1205,-1.995;-2.7985,.2291,-.3668;-2.7577,-.5233,.7423;-3.7675,1.3361,-.6141;-3.6785,-.3848,1.9076;-4.4451,1.735,.7109;-4.8794,.5015,1.5232;-1.7075,-.2112,-1.289;-1.6427,-1.5114,.6154;4.008,1.6693,.1306;4.4062,-.4899,-.8236;5.7308,.2347,1.0468;5.0924,.3343,2.6936;5.3475,-1.2464,1.9375;1.5782,-.7641,1.8073;2.8511,-1.8381,2.3864;2.6311,-.2528,3.1358;1.4377,1.6863,1.451;.2319,-2.8984,-.7525;.235,-1.8015,-2.1722;-.0234,3.9597,-.5721;-.8905,2.4976,-1.0107;-.4718,2.8006,.6917;1.7173,3.1286,-2.4187;2.605,1.6257,-2.1126;.8997,1.5798,-2.5945;-3.2575,2.1866,-1.075;-4.5139,1.0023,-1.3462;-4.0019,-1.3722,2.2504;-3.124,.0537,2.7471;-3.7396,2.3268,1.3057;-5.306,2.3772,.5091;-5.5819,-.0902,.9249;-5.415,.8111,2.4242;</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 Tetramethrin_RS CONF44 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="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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</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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.3531 1.4415 1.212 1.2083 1.2072 1.4279 1.4065 1.4087 1.5015 1.5354 1.5195 1.5177 1.5438 1.4923 1.0886 1.4799 1.0833 1.093 1.095 1.0944 1.0871 1.0941 1.095 1.3371 1.0877 1.507 1.5051 1.0894 1.0885 1.0967 1.094 1.0927 1.0963 1.0901 1.0959 1.3408 1.4919 1.4949 1.4917 1.4953 1.5408 1.0936 1.0975 1.5413 1.0942 1.0975 1.5395 1.0963 1.0929 1.0962 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">116.5928 123.7626 123.8703 110.06 117.8318 119.908 114.9664 120.6514 113.0605 122.6813 114.4884 124.8609 110.8301 113.4585 125.724 114.7726 125.4116 115.2638 109.2489 111.8473 110.2009 110.7655 107.8947 108.0477 107.9485 112.9578 110.2815 109.4434 107.8727 108.4673 107.6597 125.8345 115.7048 118.4093 122.4545 113.877 123.6663 121.5469 123.5691 114.8755 106.8056 109.4706 110.0731 109.797 109.6766 110.929 110.5914 110.3902 112.137 106.5202 108.1101 108.9006 110.7232 112.7896 109.6311 108.2914 106.8279 108.372 124.9793 108.8317 126.1819 125.1223 108.8674 126.0101 109.5843 110.1232 109.0661 111.48 110.6905 105.8184 109.848 110.084 108.8286 111.5183 110.7781 105.6821 111.74 108.866 109.8636 109.1376 110.2415 106.8561 111.8701 108.967 109.8234 108.9852 110.2587 106.7916 125.3961 128.5318 106.0688 125.3318 128.6919 105.9762</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-0.2922 179.1875 -166.2491 74.9325 -47.2468 84.6057 -156.7885 -34.6538 -76.4127 42.1932 164.3278 11.6119 -167.7732 174.903 -4.4822 -12.5318 167.5444 -175.8012 4.275 -140.6233 3.6602 3.9319 148.2154 137.3729 -3.8089 -3.72 -144.9018 -32.524 87.4933 -153.1207 36.5538 156.5711 -84.0429 -179.4073 -59.3899 59.996 33.5415 154.3304 -87.4127 -38.5628 82.226 -159.517 179.6671 -59.544 58.7129 2.5584 144.0765 -139.0799 2.4383 -147.3002 35.3636 -72.6893 109.9745 68.089 -109.2472 44.912 -135.6154 -28.7527 150.7198 -172.1637 7.3089 -176.0247 5.0864 1.2465 -177.6425 114.5953 -127.7775 -6.1568 -66.4251 51.2021 172.8228 -124.4383 -2.9093 117.9437 56.6054 178.1344 -61.0127 0.4268 -179.4368 179.5068 -0.3568 15.2287 138.2048 -106.0863 -163.6924 -40.7164 74.9925 -176.4135 2.9458 2.6526 -177.9881 13.5143 136.689 -107.9228 -166.6453 -43.4706 71.9176 177.7251 -2.3546 -2.1369 177.7834 -44.6184 75.9948 -167.3085 -166.7876 -46.1744 70.5223 75.7122 -163.6746 -46.9778 -42.9937 77.5789 -165.7665 -165.3214 -44.7488 71.9058 77.2679 -162.1594 -45.5048 61.22 -59.342 -176.255 -59.2346 -179.7966 63.2904 -176.3058 63.1322 -53.7808</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="141">0.00109 0.00158 0.00173 0.00206 0.00226 0.00260 0.00276 0.00391 0.00423 0.00526 0.00690 0.00789 0.00915 0.01249 0.01541 0.01637 0.01996 0.02054 0.02087 0.02251 0.02342 0.02543 0.02840 0.03046 0.03305 0.03811 0.03880 0.03937 0.04041 0.04104 0.04346 0.04372 0.04503 0.04557 0.04597 0.04614 0.04725 0.04869 0.05555 0.05571 0.05613 0.05791 0.05874 0.05934 0.06058 0.06103 0.06252 0.07007 0.07178 0.07591 0.07640 0.08026 0.08529 0.08983 0.09910 0.09954 0.10273 0.10379 0.12001 0.12096 0.12202 0.12463 0.12558 0.13519 0.13889 0.14205 0.14359 0.14400 0.14513 0.14658 0.14788 0.14958 0.15103 0.15601 0.15910 0.16920 0.17392 0.17780 0.18743 0.19053 0.20446 0.20572 0.20801 0.20873 0.21981 0.22150 0.22665 0.23789 0.24214 0.24341 0.24481 0.24742 0.25188 0.25285 0.26106 0.26883 0.29695 0.29926 0.30080 0.30128 0.31449 0.31544 0.31870 0.31959 0.32100 0.32254 0.32383 0.32479 0.32504 0.32561 0.32633 0.32706 0.32875 0.33039 0.33171 0.33271 0.33425 0.33533 0.33553 0.33735 0.33905 0.33956 0.34008 0.34058 0.34112 0.34302 0.34349 0.34729 0.34898 0.35145 0.35413 0.35644 0.37373 0.40353 0.44823 0.50225 0.61747 0.83097 0.84071 0.85610 0.92512</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 73.23 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00244430 0.00000447 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000119 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="273">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="273">2.55706 2.72405 2.29034 2.28335 2.28122 2.69843 2.65781 2.66202 2.83749 2.90143 2.87147 2.86804 2.91738 2.82003 2.05711 2.79656 2.04721 2.06551 2.06925 2.06813 2.05431 2.06758 2.06934 2.52680 2.05537 2.84789 2.84416 2.05867 2.05688 2.07249 2.06744 2.06492 2.07168 2.05995 2.07086 2.53370 2.81920 2.82494 2.81890 2.82566 2.91160 2.06666 2.07391 2.91258 2.06765 2.07390 2.90919 2.07164 2.06525 2.07152 2.06530 2.03493 2.16007 2.16194 1.92091 2.05655 2.09279 2.00654 2.10576 1.97328 2.14119 1.99820 2.17923 1.93435 1.98022 2.19430 2.00316 2.18885 2.01173 1.90675 1.95210 1.92337 1.93322 1.88312 1.88579 1.88406 1.97149 1.92478 1.91015 1.88273 1.89311 1.87902 2.19623 2.01943 2.06663 2.13723 1.98753 2.15838 2.12139 2.15669 2.00496 1.86411 1.91062 1.92114 1.91632 1.91422 1.93608 1.93018 1.92667 1.95716 1.85913 1.88688 1.90067 1.93248 1.96855 1.91342 1.89004 1.86450 1.89145 2.18130 1.89947 2.20229 2.18380 1.90009 2.19929 1.91261 1.92201 1.90356 1.94569 1.93191 1.84688 1.91721 1.92133 1.89942 1.94636 1.93344 1.84450 1.95023 1.90007 1.91748 1.90481 1.92408 1.86499 1.95250 1.90183 1.91678 1.90215 1.92438 1.86386 2.18857 2.24330 1.85125 2.18745 2.24610 1.84963 -0.00510 3.12741 -2.90159 1.30782 -0.82461 1.47665 -2.73648 -0.60482 -1.33365 0.73641 2.86806 0.20267 -2.92820 3.05263 -0.07823 -0.21872 2.92420 -3.06831 0.07461 -2.45434 0.06388 0.06862 2.58685 2.39761 -0.06648 -0.06493 -2.52901 -0.56765 1.52705 -2.67246 0.63798 2.73268 -1.46683 -3.13125 -1.03655 1.04713 0.58541 2.69357 -1.52564 -0.67305 1.43512 -2.78410 3.13578 -1.03924 1.02473 0.04465 2.51461 -2.42740 0.04256 -2.57087 0.61721 -1.26867 1.91942 1.18838 -1.90672 0.78386 -2.36694 -0.50183 2.63056 -3.00482 0.12756 -3.07221 0.08877 0.02176 -3.10045 2.00007 -2.23014 -0.10746 -1.15934 0.89365 3.01633 -2.17186 -0.05078 2.05851 0.98795 3.10903 -1.06487 0.00745 -3.13176 3.13298 -0.00623 0.26579 2.41213 -1.85156 -2.85697 -0.71064 1.30887 -3.07900 0.05141 0.04630 -3.10648 0.23587 2.38567 -1.88361 -2.90851 -0.75870 1.25520 3.10189 -0.04109 -0.03730 3.10291 -0.77874 1.32636 -2.92008 -2.91099 -0.80590 1.23085 1.32143 -2.85666 -0.81992 -0.75038 1.35401 -2.89317 -2.88540 -0.78101 1.25499 1.34858 -2.83022 -0.79421 1.06849 -1.03571 -3.07623 -1.03384 -3.13804 1.10463 -3.07712 1.10186 -0.93865</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="273">2.55703 2.72403 2.29032 2.28333 2.28122 2.69837 2.65780 2.66198 2.83744 2.90127 2.87150 2.86802 2.91757 2.81997 2.05709 2.79657 2.04720 2.06552 2.06925 2.06813 2.05431 2.06758 2.06935 2.52683 2.05535 2.84784 2.84414 2.05870 2.05687 2.07250 2.06743 2.06493 2.07170 2.05997 2.07088 2.53371 2.81920 2.82499 2.81888 2.82569 2.91157 2.06665 2.07392 2.91256 2.06765 2.07391 2.90917 2.07165 2.06526 2.07153 2.06530 2.03512 2.16025 2.16201 1.92097 2.05643 2.09290 2.00648 2.10595 1.97316 2.14129 1.99833 2.17905 1.93433 1.98024 2.19478 2.00315 2.18842 2.01158 1.90682 1.95214 1.92337 1.93324 1.88309 1.88576 1.88406 1.97154 1.92476 1.91015 1.88272 1.89310 1.87900 2.19596 2.01968 2.06664 2.13736 1.98743 2.15836 2.12144 2.15661 2.00499 1.86430 1.91046 1.92117 1.91615 1.91434 1.93606 1.93021 1.92666 1.95719 1.85912 1.88687 1.90065 1.93257 1.96856 1.91339 1.89007 1.86453 1.89132 2.18124 1.89947 2.20236 2.18384 1.90009 2.19925 1.91260 1.92211 1.90351 1.94571 1.93188 1.84686 1.91724 1.92134 1.89940 1.94636 1.93346 1.84447 1.95022 1.90007 1.91748 1.90484 1.92408 1.86496 1.95252 1.90185 1.91678 1.90215 1.92438 1.86382 2.18859 2.24332 1.85122 2.18747 2.24609 1.84962 -0.00570 3.12663 -2.89767 1.31191 -0.82041 1.47714 -2.73615 -0.60455 -1.33441 0.73548 2.86709 0.20179 -2.92911 3.05285 -0.07805 -0.21790 2.92510 -3.06860 0.07439 -2.45461 0.06403 0.06809 2.58673 2.39842 -0.06658 -0.06408 -2.52908 -0.56783 1.52686 -2.67264 0.63789 2.73257 -1.46692 -3.13126 -1.03658 1.04712 0.58610 2.69426 -1.52498 -0.67263 1.43553 -2.78371 3.13622 -1.03881 1.02514 0.04528 2.51443 -2.42651 0.04264 -2.57340 0.61467 -1.27135 1.91672 1.18541 -1.90971 0.78181 -2.36917 -0.50388 2.62833 -3.00604 0.12616 -3.07192 0.08913 0.02207 -3.10007 2.00020 -2.23001 -0.10734 -1.15926 0.89371 3.01639 -2.17170 -0.05051 2.05859 0.98816 3.10935 -1.06473 0.00720 -3.13200 3.13290 -0.00630 0.26617 2.41259 -1.85110 -2.85679 -0.71037 1.30913 -3.07910 0.05135 0.04636 -3.10638 0.23582 2.38565 -1.88369 -2.90858 -0.75875 1.25510 3.10215 -0.04092 -0.03702 3.10310 -0.77897 1.32616 -2.92031 -2.91136 -0.80622 1.23049 1.32111 -2.85695 -0.82024 -0.75020 1.35421 -2.89301 -2.88525 -0.78084 1.25512 1.34877 -2.83001 -0.79404 1.06845 -1.03579 -3.07625 -1.03390 -3.13813 1.10458 -3.07716 1.10179 -0.93868</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">0.000027 0.000003 0.008753 0.002444</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.315487e-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">702</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">678</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">678</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1064</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">702</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">89</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2214.0321877726</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">-0.0586455408</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.249461 0.000000 3.467696 4.703849 0.000000 3.345800 5.154463 4.577720 0.000000 2.303744 4.034688 2.325250 2.325616 0.000000 3.074147 3.695953 6.153920 5.323592 5.176824 0.000000 2.987190 3.754295 5.375740 5.657654 4.963023 1.501537 0.000000 2.375317 2.376460 5.314435 5.388741 4.657508 1.535372 1.543812 0.000000 4.509843 4.655339 7.628572 6.646388 6.662240 1.519515 2.587276 2.575998 0.000000 3.015019 4.225364 6.130046 4.228629 4.684759 1.517702 2.613537 2.652690 2.533577 0.000000 2.938394 4.395044 4.505970 5.137818 4.308193 2.627051 1.492295 2.691462 3.885021 3.065912 0.000000 1.353140 1.211998 4.352564 4.539954 3.549353 2.683421 2.687203 1.479877 3.875942 3.175943 3.254801 0.000000 3.261498 4.644323 3.676158 5.501597 4.162902 3.821105 2.520166 3.454360 5.081926 4.284718 1.337127 3.673172 0.000000 1.441506 2.662178 2.915176 2.919098 1.427946 4.475370 4.405895 3.705098 5.872325 4.220780 4.180952 2.378076 4.205425 0.000000 4.189670 5.862510 3.547979 5.628839 4.321420 5.077110 3.899848 4.872057 6.367245 5.229628 2.483478 4.913014 1.507038 4.823954 0.000000 3.574176 4.272092 3.571324 6.317636 4.578855 4.417019 3.045284 3.549500 5.563259 5.183450 2.505731 3.616758 1.505067 4.348161 2.538624 0.000000 4.206683 6.124093 2.438263 3.476718 2.318778 6.607539 6.088775 6.297146 8.118334 6.055522 4.935271 5.483685 4.440339 3.692964 3.775928 5.092688 0.000000 4.174353 6.227811 3.475992 2.439239 2.319422 6.386477 6.156266 6.310575 7.854906 5.552499 5.105138 5.524817 4.955141 3.693831 4.447883 5.816176 1.340777 0.000000 5.524201 7.390480 3.139405 4.882055 3.764844 7.745420 7.045170 7.446907 9.237546 7.271694 5.738068 6.741385 5.025191 5.086227 3.973226 5.636617 1.491855 2.513308 0.000000 5.469505 7.585464 4.881939 3.138337 3.764772 7.315173 7.182324 7.475791 8.707843 6.295413 6.072791 6.818856 6.027586 5.086751 5.332684 7.056964 2.514791 1.491696 3.054252 0.000000 6.416171 8.469465 4.574559 5.209641 4.734810 8.288488 7.692298 8.256262 9.726110 7.626304 6.314462 7.694933 5.790287 6.113264 4.596812 6.671408 2.478002 2.819233 1.540754 2.552102 0.000000 6.588573 8.673586 5.224421 4.592664 4.736239 8.514237 8.178246 8.588626 9.934349 7.616979 6.919416 7.932204 6.629495 6.146716 5.640745 7.583622 2.824285 2.482313 2.549714 1.541270 1.539479 0.000000 3.140988 4.796934 1.208297 3.466197 1.406455 5.873178 5.310716 5.272601 7.387730 5.561805 4.377271 4.297295 3.822810 2.499886 3.612210 4.140745 1.494894 2.307885 2.663362 3.759454 3.909222 4.298596 0.000000 3.070792 5.023953 3.467419 1.207169 1.408680 5.443485 5.450481 5.306205 6.887494 4.577771 4.708583 4.391366 4.796146 2.503100 4.755910 5.548493 2.308714 1.495272 3.759687 2.661528 4.289763 3.918251 2.306869 0.000000 3.978600 4.387525 6.104158 6.743635 5.954086 2.189672 1.088574 2.182556 2.686511 3.502745 2.169170 3.481325 2.949599 5.367338 4.333090 3.213317 6.974989 7.138342 7.818215 8.152253 8.473237 9.071358 6.182087 6.502474 0.000000 3.281984 2.512277 6.038197 6.370823 5.556209 2.219213 2.232609 1.083335 2.661123 3.522544 3.546388 2.102549 4.190052 4.474245 5.672829 3.979154 7.254879 7.333065 8.377798 8.534189 9.254704 9.628746 6.137669 6.301021 2.393934 0.000000 4.958584 4.763898 7.888189 7.461772 7.196292 2.177095 2.724595 2.706490 1.093020 3.488079 4.153678 4.120130 5.197802 6.327569 6.575969 5.434815 8.645691 8.527709 9.705166 9.468882 10.291384 10.624280 7.809161 7.589683 2.421901 2.403752 0.000000 5.214274 5.654620 8.213558 7.011777 7.221460 2.158023 3.074561 3.478346 1.095001 2.784836 4.138431 4.775604 5.408621 6.595572 6.552546 6.089888 8.464305 8.134354 9.510174 8.835397 9.841604 10.041710 7.899208 7.286112 3.086573 3.677041 1.768964 0.000000 4.800939 4.692031 8.126128 6.722099 6.940544 2.164680 3.469715 3.036436 1.094406 2.797877 4.754704 4.094959 5.940431 6.040117 7.227154 6.367038 8.593248 8.224664 9.811365 9.067052 10.309565 10.383462 7.826488 7.119008 3.682364 3.013565 1.770199 1.770689 0.000000 2.331163 4.033550 5.211215 3.270832 3.674461 2.184554 2.786131 2.846361 3.491636 1.087093 2.763793 2.937243 3.797681 3.408416 4.568456 4.772989 4.986900 4.471315 6.233079 5.271381 6.612726 6.586670 4.548463 3.514735 3.825723 3.872145 4.338142 3.787038 3.802174 0.000000 3.386567 4.252066 6.695724 4.258320 5.009032 2.156781 3.486350 3.100331 2.786430 1.094114 4.090152 3.417472 5.252899 4.397153 6.216840 6.027522 6.615997 5.990862 7.929978 6.706489 8.295082 8.122800 6.077476 4.841177 4.327631 3.813080 3.792538 3.136451 2.604520 1.763213 0.000000 3.968466 5.297601 6.822410 4.739326 5.419283 2.146859 3.092027 3.531057 2.767498 1.095049 3.365982 4.214778 4.654825 5.154186 5.436114 5.739175 6.479328 5.902676 7.584808 6.429398 7.739779 7.718668 6.197117 5.118778 3.823820 4.345554 3.769566 2.568742 3.130786 1.770611 1.767241 0.000000 3.378192 5.124312 4.948750 4.842791 4.450332 2.870061 2.194978 3.393478 4.073146 2.833788 1.087656 3.927658 2.086805 4.549685 2.663416 3.479113 4.834586 4.794316 5.610821 5.538319 5.929316 6.427645 4.582580 4.517987 2.889699 4.326825 4.549905 4.090137 4.911590 2.480156 3.910745 2.832513 0.000000 2.076445 2.845443 3.893585 2.697074 2.068710 4.755780 5.003854 4.111463 6.036336 4.318708 4.959322 2.771768 5.169273 1.089403 5.816386 5.358837 4.371859 4.100384 5.826259 5.355913 6.744186 6.547061 3.357045 2.703498 5.991827 4.819777 6.579621 6.778694 6.011168 3.594455 4.223394 5.279622 5.227654 0.000000 2.083196 2.494283 2.629058 3.926772 2.066503 5.046706 4.784307 3.991917 6.391341 5.057131 4.614525 2.586523 4.397680 1.088455 5.051741 4.170024 4.072464 4.368544 5.319057 5.828177 6.536241 6.716959 2.661243 3.373535 5.619986 4.575755 6.686676 7.199442 6.582904 4.326246 5.256027 6.026173 5.170911 1.794065 0.000000 5.188198 6.692098 4.326911 6.714139 5.374174 5.791343 4.491526 5.593402 6.952497 6.087320 3.169626 5.777864 2.153259 5.850120 1.096715 2.859556 4.654144 5.413017 4.572021 6.195397 5.113342 6.319020 4.554867 5.828019 4.689624 6.283625 7.043321 7.069670 7.889733 5.526415 7.115472 6.208110 3.375810 6.865218 5.984872 0.000000 4.178877 5.829757 2.656697 5.418076 3.825849 5.688789 4.574966 5.283007 7.071025 5.762125 3.237055 5.018856 2.148717 4.486978 1.094041 2.741965 3.033368 3.960406 3.127856 4.959590 4.022483 5.129959 2.842989 4.391189 5.097493 6.084019 7.293598 7.361899 7.849954 4.967359 6.658693 6.095951 3.484067 5.517519 4.593253 1.755583 0.000000 4.382844 6.306200 4.070545 5.243456 4.369043 5.078213 4.115899 5.170655 6.360403 4.956059 2.624008 5.257307 2.169389 5.032804 1.092711 3.484751 3.625857 4.034323 3.835603 4.680580 4.113750 5.040280 3.810651 4.468803 4.654363 6.075979 6.721749 6.407042 7.196739 4.260738 5.952333 4.992456 2.337525 5.921039 5.466284 1.772520 1.779166 0.000000 4.668326 5.267419 4.226908 7.309448 5.534092 5.271292 3.813181 4.477903 6.286503 6.110641 3.242521 4.672443 2.152854 5.398114 2.786179 1.096288 5.745515 6.584375 6.045959 7.757338 7.050690 8.121452 4.915316 6.482754 3.725021 4.782053 6.040930 6.733111 7.162024 5.747304 7.003029 6.566728 4.139206 6.427090 5.154036 2.670417 3.030128 3.817667 0.000000 3.465296 3.651726 4.225520 6.565391 4.933223 3.923312 2.621298 2.858495 4.917049 4.930662 2.669433 3.101795 2.173590 4.384850 3.490820 1.090078 5.847746 6.444091 6.552701 7.725671 7.595202 8.396367 4.759188 5.943603 2.646157 3.062979 4.657013 5.563657 5.672133 4.704307 5.683233 5.574517 3.750345 5.286660 4.167264 3.837850 3.767318 4.325556 1.772074 0.000000 3.418144 4.087998 2.650686 6.006936 4.001807 4.998182 3.790218 3.977406 6.255474 5.598876 3.195304 3.617191 2.138774 3.832168 2.802277 1.095854 4.523744 5.378992 5.075892 6.714826 6.286253 7.177541 3.421931 5.130621 4.134669 4.440148 6.197412 6.862489 6.950412 5.032862 6.348134 6.260414 4.082485 4.888024 3.471763 3.256782 2.560435 3.764381 1.760208 1.772621 0.000000 5.558182 7.332907 2.974776 5.530825 4.133708 7.612498 6.725423 7.247583 9.076275 7.333603 5.372542 6.661912 4.473347 5.298145 3.296875 4.984296 2.131733 3.300885 1.093629 3.960502 2.191796 3.495891 2.863219 4.375042 7.382970 8.121480 9.439360 9.346354 9.741948 6.355991 8.092849 7.639211 5.354933 6.175518 5.413532 3.722323 2.388136 3.355346 5.238475 5.979897 4.467597 0.000000 6.142396 7.836969 3.368763 5.412899 4.188510 8.594762 7.900597 8.171362 10.103885 8.139977 6.655101 7.328461 5.872953 5.486443 4.886081 6.288971 2.121253 3.126243 1.097466 3.634456 2.184772 2.935628 3.058130 4.290815 8.674614 9.059140 10.548477 10.442614 10.634198 7.083725 8.731757 8.527335 6.611610 6.171778 5.576392 5.432294 3.934121 4.870897 6.670848 7.187110 5.585648 1.747797 0.000000 5.875380 7.888161 5.541482 3.016351 4.121515 7.764166 7.808974 7.948508 9.115548 6.625160 6.828799 7.205244 6.886958 5.355717 6.320425 7.877904 3.295749 2.131495 3.949095 1.094151 3.495908 2.193127 4.374884 2.873739 8.826255 8.995741 9.937617 9.263682 9.355454 5.630657 6.870160 6.784837 6.291464 5.410324 6.139623 7.226630 5.940626 5.683612 8.646851 8.466042 7.497562 4.927282 4.340058 0.000000 5.505994 7.708669 5.393096 3.302710 4.198643 6.900535 6.824554 7.271550 8.215493 5.811202 5.711101 6.816810 5.834214 5.399419 5.157162 7.032829 3.135734 2.118082 3.654621 1.097461 2.952645 2.186331 4.285606 3.031116 7.766647 8.351506 9.018333 8.221360 8.608754 4.864443 6.277749 5.776323 5.015336 5.676571 6.238865 5.990569 5.008171 4.336334 7.718718 7.675142 6.859401 4.378997 4.425678 1.746635 0.000000 6.256728 8.387386 4.817123 5.275311 4.910943 7.759553 7.134960 7.869351 9.138320 7.117917 5.710382 7.496566 5.269876 6.203363 4.013982 6.315427 2.843136 3.066680 2.160570 2.778264 1.096266 2.162953 4.159757 4.427827 7.863706 8.878091 9.702154 9.159706 9.784718 6.171260 7.870887 7.112606 5.218710 6.878326 6.703425 4.472343 3.675853 3.358537 6.655215 7.240782 6.106776 2.433094 3.063739 3.826784 2.761084 0.000000 7.430918 9.434533 5.295767 6.270301 5.722575 9.296333 8.623589 9.237095 10.725075 8.678912 7.208507 8.685457 6.582980 7.098420 5.278087 7.388797 3.416049 3.867969 2.170854 3.497601 1.092883 2.174531 4.783612 5.343516 9.348582 10.213888 11.255742 10.820060 11.343185 7.677669 9.371857 8.764421 6.844129 7.751923 7.440045 5.619537 4.671310 4.856208 7.646231 8.367912 6.984274 2.596632 2.441289 4.334872 3.894693 1.758126 0.000000 6.992038 8.947313 5.336437 4.887880 4.919798 9.188934 8.865641 9.135079 10.640982 8.305606 7.655273 8.329523 7.291356 6.335077 6.348544 8.098101 3.085047 2.863037 2.773959 2.162280 2.160943 1.096202 4.463969 4.199166 9.782274 10.147820 11.318024 10.828205 11.036894 7.245719 8.735349 8.506955 7.259966 6.670794 6.808574 7.038426 5.696693 5.875749 8.649834 8.899174 7.562179 3.819259 2.737152 2.428349 3.063096 3.062921 2.517388 0.000000 7.462291 9.601997 6.274324 5.301144 5.722563 9.150886 8.862582 9.366354 10.513445 8.175123 7.584747 8.804251 7.372896 7.109299 6.323287 8.427738 3.869675 3.416256 3.495864 2.170815 2.174767 1.092907 5.345913 4.785015 9.736008 10.425733 11.245368 10.521694 10.968174 7.194965 8.680324 8.147283 6.976529 7.465881 7.737909 6.925317 5.925667 5.603098 8.927192 9.250160 8.102715 4.334913 3.881274 2.606560 2.434506 2.520998 2.476281 1.757360 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H25NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.295223"
                                 y3="-0.677436"
                                 z3="0.865152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.912883"
                                 y3="-0.76619"
                                 z3="2.42572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.33703"
                                 y3="1.221111"
                                 z3="2.086495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.107075"
                                 y3="-2.810004"
                                 z3="-0.070529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.955036"
                                 y3="-0.929589"
                                 z3="1.289403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.563074"
                                 y3="-0.519799"
                                 z3="-1.204241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.090721"
                                 y3="0.881371"
                                 z3="-0.943055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.491627"
                                 y3="-0.018822"
                                 z3="0.24534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.968946"
                                 y3="-0.704276"
                                 z3="-1.750517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.586594"
                                 y3="-1.565561"
                                 z3="-1.710491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.699417"
                                 y3="1.331372"
                                 z3="-1.240906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.570809"
                                 y3="-0.521755"
                                 z3="1.288981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.008161"
                                 y3="2.24579"
                                 z3="-0.552492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.343973"
                                 y3="-1.147872"
                                 z3="1.840729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.362525"
                                 y3="2.692885"
                                 z3="-0.991228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.508086"
                                 y3="2.887191"
                                 z3="0.713961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.799413"
                                 y3="0.184936"
                                 z3="0.433345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.727194"
                                 y3="-0.991536"
                                 z3="-0.205701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.85177"
                                 y3="1.217899"
                                 z3="0.207151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.6905"
                                 y3="-1.466412"
                                 z3="-1.240926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.599797"
                                 y3="0.91434"
                                 z3="-1.105187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.950919"
                                 y3="-0.579442"
                                 z3="-1.228983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.647945"
                                 y3="0.290921"
                                 z3="1.380761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.528527"
                                 y3="-1.736981"
                                 z3="0.287602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.841406"
                                 y3="1.650345"
                                 z3="-1.116677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.450715"
                                 y3="0.208715"
                                 z3="0.694777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.652718"
                                 y3="0.06465"
                                 z3="-1.381869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.959793"
                                 y3="-0.650093"
                                 z3="-2.844138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.371251"
                                 y3="-1.68107"
                                 z3="-1.464599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.580103"
                                 y3="-1.428618"
                                 z3="-1.323202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.922432"
                                 y3="-2.567256"
                                 z3="-1.426051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.545684"
                                 y3="-1.526968"
                                 z3="-2.804094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.241136"
                                 y3="0.893777"
                                 z3="-2.124923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.497356"
                                 y3="-2.212502"
                                 z3="2.013457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.448632"
                                 y3="-0.584771"
                                 z3="2.766309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.348567"
                                 y3="3.750168"
                                 z3="-1.282328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.074147"
                                 y3="2.607154"
                                 z3="-0.164687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.733299"
                                 y3="2.111974"
                                 z3="-1.839217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.5107"
                                 y3="3.979505"
                                 z3="0.620737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.514111"
                                 y3="2.564307"
                                 z3="0.982159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.834041"
                                 y3="2.64109"
                                 z3="1.542209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.402893"
                                 y3="2.215028"
                                 z3="0.190807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.544946"
                                 y3="1.215781"
                                 z3="1.057994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.938283"
                                 y3="-2.518222"
                                 z3="-1.069276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.200511"
                                 y3="-1.433425"
                                 z3="-2.222376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.965323"
                                 y3="1.205642"
                                 z3="-1.950399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.50617"
                                 y3="1.522034"
                                 z3="-1.1651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.582235"
                                 y3="-0.868867"
                                 z3="-0.38085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.537371"
                                 y3="-0.756593"
                                 z3="-2.134045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C19H25NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/19C.N.4O.25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2952,-.6774,.8652;-2.9129,-.7662,2.4257;1.337,1.2211,2.0865;1.1071,-2.81,-.0705;.955,-.9296,1.2894;-3.5631,-.5198,-1.2042;-3.0907,.8814,-.9431;-3.4916,-.0188,.2453;-4.9689,-.7043,-1.7505;-2.5866,-1.5656,-1.7105;-1.6994,1.3314,-1.2409;-2.5708,-.5218,1.289;-1.0082,2.2458,-.5525;-.344,-1.1479,1.8407;.3625,2.6929,-.9912;-1.5081,2.8872,.714;2.7994,.1849,.4333;2.7272,-.9915,-.2057;3.8518,1.2179,.2072;3.6905,-1.4664,-1.2409;4.5998,.9143,-1.1052;4.9509,-.5794,-1.229;1.6479,.2909,1.3808;1.5285,-1.737,.2876;-3.8414,1.6503,-1.1167;-4.4507,.2087,.6948;-5.6527,.0646,-1.3819;-4.9598,-.6501,-2.8441;-5.3713,-1.6811,-1.4646;-1.5801,-1.4286,-1.3232;-2.9224,-2.5673,-1.4261;-2.5457,-1.527,-2.8041;-1.2411,.8938,-2.1249;-.4974,-2.2125,2.0135;-.4486,-.5848,2.7663;.3486,3.7502,-1.2823;1.0741,2.6072,-.1647;.7333,2.112,-1.8392;-1.5107,3.9795,.6207;-2.5141,2.5643,.9822;-.834,2.6411,1.5422;3.4029,2.215,.1908;4.5449,1.2158,1.058;3.9383,-2.5182,-1.0693;3.2005,-1.4334,-2.2224;3.9653,1.2056,-1.9504;5.5062,1.522,-1.1651;5.5822,-.8689,-.3809;5.5374,-.7566,-2.134;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3991880 0.1595325 0.1511925</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= 678 RedAO= T EigKep= 1.47D-06 NBF= 678</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 677 1.00D-06 EigRej= 5.80D-07 NBFU= 677</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= 698 698 698 698 698 MxSgAt= 49 MxSgA2= 49.</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">-1095.08971381421</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1095.08971381</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">1.090471504597e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.979912202112e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.580377441468e+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= 11324620800 LenX= 11323621630 LenY= 11323128124</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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">15177 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= 11324620800 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= 790000000 NMat= 147 IRICut= 367 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 77.68% of shell-pairs survive, threshold= 0.20 IRatSp=78.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 5.23D-14 1.00D-09 XBig12= 2.42D+02 5.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 5.23D-14 1.00D-09 XBig12= 8.13D+01 1.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 5.23D-14 1.00D-09 XBig12= 8.61D-01 1.34D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 5.23D-14 1.00D-09 XBig12= 3.34D-03 7.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 4 Test12= 5.23D-14 1.00D-09 XBig12= 9.43D-06 2.47D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 5 Test12= 5.23D-14 1.00D-09 XBig12= 1.34D-08 8.43D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 6 Test12= 5.23D-14 1.00D-09 XBig12= 1.47D-11 3.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 5.23D-14 1.00D-09 XBig12= 1.72D-14 1.40D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 893 with 150 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 233.85 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">259.431 18.559 232.066 -9.093 18.061 210.042</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">323.342 27.705 380.716 -8.505 51.181 343.111</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">PT61919.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  6 12:20:33 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-19.16973 -19.13815 -19.13755 -19.10696 -14.37338 -10.30994 -10.30910 -10.30268 -10.27650 -10.21699 -10.21617 -10.20100 -10.19979 -10.19972 -10.19165 -10.19144 -10.19077 -10.19029 -10.17747 -10.16776 -10.16492 -10.16220 -10.16028 -10.15733 -1.11651 -1.09187 -1.07645 -1.02404 -0.97689 -0.88757 -0.87944 -0.81145 -0.80969 -0.78073 -0.74969 -0.73386 -0.70408 -0.69509 -0.69190 -0.68007 -0.66690 -0.64168 -0.62856 -0.59142 -0.57652 -0.56925 -0.56124 -0.52607 -0.51301 -0.50534 -0.49199 -0.48718 -0.48652 -0.47782 -0.47397 -0.46427 -0.45956 -0.45791 -0.45323 -0.44774 -0.44198 -0.43728 -0.43184 -0.42447 -0.41771 -0.41612 -0.41302 -0.40822 -0.40570 -0.39132 -0.38689 -0.38498 -0.38172 -0.37078 -0.36497 -0.35891 -0.35634 -0.35506 -0.35093 -0.33570 -0.31906 -0.31397 -0.30957 -0.30424 -0.29524 -0.28635 -0.28493 -0.26737 -0.23521</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="588">-0.10254 -0.01465 -0.01133 0.00071 0.00550 0.00690 0.00892 0.01495 0.01993 0.02076 0.02779 0.03099 0.03435 0.03785 0.04029 0.04203 0.04779 0.04892 0.05380 0.05633 0.06100 0.06486 0.06600 0.07187 0.07353 0.07623 0.07768 0.08447 0.08689 0.09162 0.09375 0.09562 0.09862 0.10044 0.10389 0.10621 0.11019 0.11302 0.11954 0.12245 0.12538 0.12678 0.13038 0.13343 0.13557 0.13812 0.14162 0.14549 0.14708 0.14981 0.15259 0.15533 0.15928 0.15967 0.16212 0.16450 0.16831 0.17011 0.17221 0.17250 0.17789 0.18033 0.18161 0.18535 0.18784 0.18964 0.19134 0.19384 0.19820 0.20051 0.20252 0.20529 0.20697 0.20837 0.21013 0.21346 0.21452 0.21688 0.21969 0.22121 0.22599 0.22731 0.23091 0.23311 0.23484 0.23608 0.23988 0.24184 0.24539 0.24688 0.25072 0.25415 0.25567 0.25888 0.25924 0.26278 0.26590 0.26790 0.27080 0.27317 0.27460 0.27702 0.27902 0.28296 0.28792 0.29052 0.29286 0.29576 0.29945 0.30146 0.30391 0.30667 0.30984 0.31480 0.31924 0.32442 0.32962 0.33264 0.33628 0.33801 0.34245 0.34762 0.34810 0.35371 0.35970 0.36003 0.36503 0.37042 0.37417 0.37610 0.37986 0.38516 0.38824 0.39069 0.39211 0.40085 0.40439 0.40867 0.41159 0.41604 0.42168 0.42886 0.43206 0.44170 0.44477 0.45607 0.45702 0.46416 0.46885 0.47080 0.47330 0.48230 0.48747 0.49705 0.49986 0.51355 0.51444 0.52413 0.52883 0.54042 0.54794 0.55325 0.55387 0.55861 0.56054 0.57189 0.58036 0.58740 0.59194 0.59585 0.60077 0.60613 0.61191 0.61606 0.61773 0.62101 0.62907 0.63268 0.63914 0.64496 0.65335 0.65607 0.65978 0.66294 0.66780 0.67155 0.67325 0.67583 0.68315 0.68399 0.68909 0.69105 0.69363 0.69689 0.70329 0.70959 0.71019 0.71207 0.71549 0.72293 0.72689 0.72856 0.73310 0.74021 0.74498 0.74913 0.75030 0.75338 0.75920 0.76058 0.76548 0.76981 0.78050 0.78274 0.78938 0.79366 0.80264 0.81239 0.81356 0.81641 0.82368 0.83528 0.83898 0.84218 0.84463 0.85596 0.87121 0.89049 0.89797 0.90443 0.91437 0.91551 0.92636 0.93880 0.94466 0.95521 0.96340 0.96840 0.97635 0.99494 0.99650 1.00482 1.01923 1.02427 1.03863 1.04564 1.05488 1.06410 1.06795 1.08281 1.09251 1.09670 1.10791 1.11738 1.12441 1.13794 1.14288 1.15346 1.16877 1.17576 1.18449 1.19698 1.20423 1.21168 1.21805 1.22499 1.23123 1.23969 1.25121 1.25466 1.26681 1.27111 1.27916 1.29185 1.30168 1.30537 1.31603 1.33252 1.34495 1.35515 1.35942 1.36836 1.37327 1.38968 1.39633 1.40049 1.40345 1.41245 1.43683 1.44499 1.45123 1.45827 1.46801 1.47233 1.47956 1.48388 1.49197 1.49884 1.50329 1.51081 1.51499 1.51986 1.52466 1.54426 1.54983 1.55005 1.55369 1.56080 1.56385 1.57593 1.58005 1.58710 1.58942 1.60585 1.61095 1.61454 1.62471 1.62673 1.62777 1.63647 1.64210 1.64475 1.65014 1.65930 1.66090 1.66737 1.67048 1.67506 1.67686 1.68626 1.69905 1.70416 1.71125 1.72043 1.72475 1.73185 1.73703 1.73830 1.74455 1.75049 1.75604 1.76266 1.76986 1.77577 1.78489 1.79061 1.79812 1.80335 1.81394 1.82382 1.82703 1.83197 1.83697 1.84907 1.85965 1.86932 1.87519 1.88470 1.89908 1.90682 1.91034 1.92300 1.92668 1.93289 1.94041 1.94243 1.96008 1.96614 1.97861 1.98567 1.98920 2.00556 2.01508 2.02300 2.03135 2.05050 2.05947 2.06811 2.07915 2.08734 2.09759 2.09849 2.12060 2.12492 2.14715 2.15544 2.16138 2.17871 2.18425 2.19025 2.19812 2.20422 2.20945 2.22142 2.23473 2.24796 2.25406 2.25675 2.25886 2.27649 2.29953 2.30907 2.32077 2.32816 2.33061 2.35493 2.39231 2.39697 2.42334 2.43607 2.43862 2.45089 2.45357 2.47557 2.48357 2.48838 2.49333 2.50206 2.50896 2.51408 2.51855 2.52407 2.52894 2.53206 2.53899 2.54979 2.55293 2.55879 2.56478 2.57322 2.57841 2.58691 2.59981 2.60986 2.61497 2.63342 2.63365 2.65091 2.65597 2.66934 2.67581 2.68137 2.69763 2.70402 2.71111 2.71740 2.73391 2.74897 2.75142 2.75665 2.76228 2.76686 2.77383 2.78809 2.79171 2.80716 2.80927 2.81656 2.82085 2.82799 2.84444 2.85611 2.86373 2.87517 2.88263 2.88800 2.89588 2.89799 2.90882 2.91797 2.92301 2.92644 2.93707 2.93874 2.94331 2.95463 2.96619 2.97843 2.98054 3.00543 3.01830 3.02606 3.03956 3.05605 3.07848 3.09267 3.09752 3.11973 3.13162 3.14447 3.16953 3.17922 3.18614 3.21176 3.22417 3.23783 3.26047 3.26118 3.28484 3.29608 3.34008 3.35267 3.36245 3.37176 3.38119 3.39121 3.42182 3.47960 3.48646 3.50636 3.53933 3.57707 3.59137 3.60372 3.64178 3.68721 3.71277 3.72386 3.74097 3.75676 3.77880 3.78789 3.79506 3.81471 3.83214 3.84183 3.84240 3.84434 3.84982 3.85713 3.85878 3.86957 3.87549 3.94563 3.96306 4.02937 4.08487 4.11669 4.12210 4.14822 4.21469 4.22367 4.26750 4.27160 4.29552 4.30751 4.33515 4.46302 4.57565 4.62147 4.96170 5.02824 5.08754 5.10905 5.12287 5.12974 5.23327 5.25976 5.29351 5.46233 5.66902 5.77641 5.84831 5.89669 23.65741 23.73432 23.81359 23.82042 23.85308 23.87156 23.87637 23.89581 23.91211 23.92134 23.93507 23.94297 23.95444 23.96743 23.99072 24.00335 24.00645 24.19885 24.28840 35.55385 49.95262 50.01392 50.04416 50.07357</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">0.021785 -0.241928 -0.255058 -0.259515 0.275205 0.003913 0.118983 -0.245772 -0.223659 -0.569196 -0.614480 -0.019486 0.864635 -0.144844 -0.699415 -0.789205 0.554536 0.634916 -0.531865 -0.623564 -0.311649 -0.295813 -0.234067 -0.382273 0.163268 0.168345 0.135483 0.150351 0.151929 0.153406 0.149379 0.141136 0.116844 0.210249 0.199573 0.150714 0.127565 0.130174 0.142799 0.151506 0.184656 0.168476 0.180769 0.183952 0.181544 0.155949 0.154316 0.160079 0.155352</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O N 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="24">0.021785 -0.241928 -0.255058 -0.259515 0.275205 0.003913 0.282251 -0.077427 0.214105 -0.125275 -0.497636 -0.019486 0.864635 0.264978 -0.290962 -0.310244 0.554536 0.634916 -0.182619 -0.258068 -0.001385 0.019619 -0.234067 -0.382273</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.47338898e+00 4.79534949e-01 -1.37852619e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.59431111e+02 1.85591982e+01 2.32065584e+02 -9.09336574e+00 1.80607821e+01 2.10042418e+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">-4.9145 -0.0006 0.0005 0.0008 3.2198 5.8686 14.1909 23.6983 32.7148</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">13.7901 23.6850 32.6580 49.2243 55.8019 78.4279 88.0927 103.0505 117.8390 125.5423 130.5620 145.6896 160.8301 183.8522 195.6558 214.5195 222.4032 226.0548 242.9217 256.0210 271.0035 279.8992 288.8703 291.1018 330.0216 339.9321 343.9260 393.2601 411.7480 423.0375 447.4562 463.9941 466.1015 480.2050 503.7123 523.7691 554.4532 581.2983 621.7548 659.4450 663.7638 730.1510 741.9703 756.6815 774.2632 794.0525 830.7988 835.7537 836.9769 846.0754 859.6110 872.5562 880.6765 915.7138 941.3734 954.0996 969.7327 974.4021 979.8271 986.7888 991.2423 1009.8735 1012.3281 1013.2238 1051.0883 1072.5428 1085.3100 1091.6528 1095.3124 1099.8081 1106.9357 1149.9444 1154.8514 1174.9280 1181.6864 1192.3856 1208.5607 1223.5300 1226.7703 1251.0055 1261.8325 1290.3247 1298.6298 1334.1671 1341.7808 1354.0708 1366.5695 1370.3350 1380.6331 1382.5067 1409.5252 1411.2625 1414.8237 1415.3015 1420.6975 1422.8420 1429.7327 1438.2264 1468.5514 1472.4975 1476.0787 1487.6869 1489.1242 1490.2267 1493.3093 1495.1811 1497.0542 1500.7577 1503.7009 1513.4394 1515.1631 1711.1953 1723.4541 1755.2707 1772.8858 1832.1868 3006.2402 3009.4089 3010.1903 3011.5654 3013.2093 3016.6610 3022.8213 3024.3380 3055.3738 3059.9858 3060.5732 3066.0326 3071.0659 3073.4724 3075.0229 3075.1478 3086.4296 3091.0388 3091.6200 3094.9266 3117.0216 3121.9396 3152.2516 3152.6185 3165.3412</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">4.0096 4.6882 3.9681 9.6164 3.4689 4.5559 4.0186 3.1256 3.7352 3.0502 2.9533 3.7159 1.3134 2.6799 1.6646 1.2251 2.9397 2.6878 2.3774 2.4656 2.4114 1.8962 2.1146 2.1707 3.5733 5.1083 2.9452 2.5524 4.0722 2.7943 3.3204 2.3763 2.9138 4.1361 3.7174 4.1879 2.8836 3.7383 6.1221 5.8253 4.0796 3.8718 3.2785 5.6281 4.1683 3.8078 3.4171 3.4242 2.6242 1.9236 2.3969 2.6810 2.7271 1.6314 2.3749 3.8172 1.4241 1.5236 2.6824 2.2124 2.3177 1.7435 1.5010 1.7049 2.1851 2.2132 1.4961 3.8170 1.4143 1.9860 1.6600 1.7968 1.1384 2.2169 1.7689 2.1581 2.3461 2.3751 2.3411 1.8011 1.2751 2.8136 1.2263 1.8215 1.3200 1.4203 1.4275 1.3310 1.3895 1.5806 2.1747 1.6340 1.6189 3.0177 1.2759 1.7982 1.5250 1.5229 1.0939 1.0667 1.0634 1.0453 1.0659 1.0737 1.0593 1.0884 1.0485 1.0896 1.0763 1.1347 1.0527 9.0461 6.7756 10.9255 12.7518 12.4258 1.0408 1.0726 1.0712 1.0410 1.0356 1.0662 1.0421 1.0614 1.0978 1.0905 1.0922 1.0897 1.1011 1.0947 1.1012 1.1035 1.0978 1.0564 1.0904 1.1023 1.0974 1.0880 1.1114 1.0951 1.0882</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0004 0.0015 0.0025 0.0137 0.0064 0.0165 0.0184 0.0196 0.0306 0.0283 0.0297 0.0465 0.0200 0.0534 0.0375 0.0332 0.0857 0.0809 0.0827 0.0952 0.1043 0.0875 0.1040 0.1084 0.2293 0.3478 0.2053 0.2326 0.4068 0.2946 0.3917 0.3014 0.3730 0.5619 0.5557 0.6769 0.5223 0.7443 1.3944 1.4925 1.0590 1.2162 1.0634 1.8986 1.4723 1.4146 1.3896 1.4092 1.0831 0.8113 1.0435 1.2026 1.2462 0.8060 1.2400 2.0473 0.7890 0.8523 1.5173 1.2693 1.3418 1.0476 0.9063 1.0312 1.4223 1.5001 1.0383 2.6800 0.9997 1.4154 1.1984 1.3999 0.8946 1.8031 1.4553 1.8078 2.0190 2.0949 2.0758 1.6607 1.1961 2.7600 1.2184 1.9103 1.4002 1.5343 1.5707 1.4726 1.5605 1.7799 2.5456 1.9174 1.9093 3.5614 1.5173 2.1449 1.8367 1.8560 1.3900 1.3627 1.3651 1.3631 1.3926 1.4049 1.3917 1.4336 1.3845 1.4458 1.4339 1.5312 1.4239 15.6067 11.8575 19.8327 23.6147 24.5761 5.5419 5.7232 5.7188 5.5627 5.5398 5.7169 5.6105 5.7199 6.0382 6.0161 6.0276 6.0355 6.1186 6.0924 6.1349 6.1484 6.1616 5.9471 6.1408 6.2208 6.2821 6.2476 6.5066 6.4126 6.4242</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2714</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3469365 1.1835692 1.0421562</array>
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               <formula convention="iupac:inchi" inline="InChI=1/19C.N.4O.25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1974,-1.0818,-.4705;2.7003,-2.0159,-1.8593;-1.3864,.26,-2.3543;-1.2661,-2.3313,1.4174;-1.0872,-1.3073,-.6629;3.6017,-.185,1.2221;3.2012,.9739,.3554;3.4664,-.4024,-.2917;5.0263,-.2171,1.7499;2.5976,-.7932,2.184;1.8631,1.6275,.4517;2.4495,-1.2481,-.9557;1.1863,2.1784,-.5613;.1566,-1.8648,-1.0884;-.1222,2.8925,-.3395;1.6407,2.1205,-1.995;-2.7985,.2291,-.3668;-2.7577,-.5233,.7423;-3.7675,1.3361,-.6141;-3.6785,-.3848,1.9076;-4.4451,1.735,.7109;-4.8794,.5015,1.5232;-1.7075,-.2112,-1.289;-1.6427,-1.5114,.6154;4.008,1.6693,.1306;4.4062,-.4899,-.8236;5.7308,.2347,1.0468;5.0924,.3343,2.6936;5.3475,-1.2464,1.9375;1.5782,-.7641,1.8073;2.8511,-1.8381,2.3864;2.6311,-.2528,3.1358;1.4377,1.6863,1.451;.2319,-2.8984,-.7525;.235,-1.8015,-2.1722;-.0234,3.9597,-.5721;-.8905,2.4976,-1.0107;-.4718,2.8006,.6917;1.7173,3.1286,-2.4187;2.605,1.6257,-2.1126;.8997,1.5798,-2.5945;-3.2575,2.1866,-1.075;-4.5139,1.0023,-1.3462;-4.0019,-1.3722,2.2504;-3.124,.0537,2.7471;-3.7396,2.3268,1.3057;-5.306,2.3772,.5091;-5.5819,-.0902,.9249;-5.415,.8111,2.4242;</scalar>
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
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               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
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               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">output=wfx</scalar>
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                      id="mol.l202.orient"
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                        id="a48"
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                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C19H25NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/19C.N.4O.25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1973,-1.0818,-.4705;2.7003,-2.0159,-1.8593;-1.3864,.26,-2.3543;-1.2661,-2.3313,1.4174;-1.0872,-1.3073,-.6629;3.6017,-.185,1.2221;3.2012,.9739,.3554;3.4664,-.4024,-.2917;5.0263,-.2171,1.7499;2.5976,-.7932,2.184;1.8631,1.6275,.4517;2.4495,-1.2481,-.9557;1.1863,2.1784,-.5613;.1566,-1.8648,-1.0884;-.1222,2.8925,-.3395;1.6407,2.1205,-1.995;-2.7985,.2291,-.3668;-2.7577,-.5233,.7423;-3.7675,1.3361,-.6141;-3.6785,-.3848,1.9076;-4.4451,1.735,.7109;-4.8794,.5015,1.5232;-1.7075,-.2112,-1.289;-1.6427,-1.5114,.6154;4.008,1.6693,.1306;4.4062,-.4899,-.8236;5.7308,.2347,1.0468;5.0924,.3343,2.6936;5.3475,-1.2464,1.9375;1.5782,-.7641,1.8073;2.8511,-1.8381,2.3864;2.6311,-.2528,3.1358;1.4377,1.6863,1.451;.2319,-2.8984,-.7525;.235,-1.8015,-2.1722;-.0234,3.9597,-.5721;-.8905,2.4976,-1.0107;-.4718,2.8006,.6917;1.7173,3.1286,-2.4187;2.605,1.6257,-2.1126;.8997,1.5798,-2.5945;-3.2575,2.1866,-1.075;-4.5139,1.0023,-1.3462;-4.0019,-1.3722,2.2504;-3.124,.0537,2.7471;-3.7396,2.3268,1.3057;-5.306,2.3772,.5091;-5.5819,-.0902,.9249;-5.415,.8111,2.4242;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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>
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               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Wavefunction Tetramethrin_RS CONF44 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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</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">702</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">678</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">678</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1064</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">702</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">89</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2214.0321877726</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">-0.0586455408</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.249461 0.000000 3.467696 4.703849 0.000000 3.345800 5.154463 4.577720 0.000000 2.303744 4.034688 2.325250 2.325616 0.000000 3.074147 3.695953 6.153920 5.323592 5.176824 0.000000 2.987190 3.754295 5.375740 5.657654 4.963023 1.501537 0.000000 2.375317 2.376460 5.314435 5.388741 4.657508 1.535372 1.543812 0.000000 4.509843 4.655339 7.628572 6.646388 6.662240 1.519515 2.587276 2.575998 0.000000 3.015019 4.225364 6.130046 4.228629 4.684759 1.517702 2.613537 2.652690 2.533577 0.000000 2.938394 4.395044 4.505970 5.137818 4.308193 2.627051 1.492295 2.691462 3.885021 3.065912 0.000000 1.353140 1.211998 4.352564 4.539954 3.549353 2.683421 2.687203 1.479877 3.875942 3.175943 3.254801 0.000000 3.261498 4.644323 3.676158 5.501597 4.162902 3.821105 2.520166 3.454360 5.081926 4.284718 1.337127 3.673172 0.000000 1.441506 2.662178 2.915176 2.919098 1.427946 4.475370 4.405895 3.705098 5.872325 4.220780 4.180952 2.378076 4.205425 0.000000 4.189670 5.862510 3.547979 5.628839 4.321420 5.077110 3.899848 4.872057 6.367245 5.229628 2.483478 4.913014 1.507038 4.823954 0.000000 3.574176 4.272092 3.571324 6.317636 4.578855 4.417019 3.045284 3.549500 5.563259 5.183450 2.505731 3.616758 1.505067 4.348161 2.538624 0.000000 4.206683 6.124093 2.438263 3.476718 2.318778 6.607539 6.088775 6.297146 8.118334 6.055522 4.935271 5.483685 4.440339 3.692964 3.775928 5.092688 0.000000 4.174353 6.227811 3.475992 2.439239 2.319422 6.386477 6.156266 6.310575 7.854906 5.552499 5.105138 5.524817 4.955141 3.693831 4.447883 5.816176 1.340777 0.000000 5.524201 7.390480 3.139405 4.882055 3.764844 7.745420 7.045170 7.446907 9.237546 7.271694 5.738068 6.741385 5.025191 5.086227 3.973226 5.636617 1.491855 2.513308 0.000000 5.469505 7.585464 4.881939 3.138337 3.764772 7.315173 7.182324 7.475791 8.707843 6.295413 6.072791 6.818856 6.027586 5.086751 5.332684 7.056964 2.514791 1.491696 3.054252 0.000000 6.416171 8.469465 4.574559 5.209641 4.734810 8.288488 7.692298 8.256262 9.726110 7.626304 6.314462 7.694933 5.790287 6.113264 4.596812 6.671408 2.478002 2.819233 1.540754 2.552102 0.000000 6.588573 8.673586 5.224421 4.592664 4.736239 8.514237 8.178246 8.588626 9.934349 7.616979 6.919416 7.932204 6.629495 6.146716 5.640745 7.583622 2.824285 2.482313 2.549714 1.541270 1.539479 0.000000 3.140988 4.796934 1.208297 3.466197 1.406455 5.873178 5.310716 5.272601 7.387730 5.561805 4.377271 4.297295 3.822810 2.499886 3.612210 4.140745 1.494894 2.307885 2.663362 3.759454 3.909222 4.298596 0.000000 3.070792 5.023953 3.467419 1.207169 1.408680 5.443485 5.450481 5.306205 6.887494 4.577771 4.708583 4.391366 4.796146 2.503100 4.755910 5.548493 2.308714 1.495272 3.759687 2.661528 4.289763 3.918251 2.306869 0.000000 3.978600 4.387525 6.104158 6.743635 5.954086 2.189672 1.088574 2.182556 2.686511 3.502745 2.169170 3.481325 2.949599 5.367338 4.333090 3.213317 6.974989 7.138342 7.818215 8.152253 8.473237 9.071358 6.182087 6.502474 0.000000 3.281984 2.512277 6.038197 6.370823 5.556209 2.219213 2.232609 1.083335 2.661123 3.522544 3.546388 2.102549 4.190052 4.474245 5.672829 3.979154 7.254879 7.333065 8.377798 8.534189 9.254704 9.628746 6.137669 6.301021 2.393934 0.000000 4.958584 4.763898 7.888189 7.461772 7.196292 2.177095 2.724595 2.706490 1.093020 3.488079 4.153678 4.120130 5.197802 6.327569 6.575969 5.434815 8.645691 8.527709 9.705166 9.468882 10.291384 10.624280 7.809161 7.589683 2.421901 2.403752 0.000000 5.214274 5.654620 8.213558 7.011777 7.221460 2.158023 3.074561 3.478346 1.095001 2.784836 4.138431 4.775604 5.408621 6.595572 6.552546 6.089888 8.464305 8.134354 9.510174 8.835397 9.841604 10.041710 7.899208 7.286112 3.086573 3.677041 1.768964 0.000000 4.800939 4.692031 8.126128 6.722099 6.940544 2.164680 3.469715 3.036436 1.094406 2.797877 4.754704 4.094959 5.940431 6.040117 7.227154 6.367038 8.593248 8.224664 9.811365 9.067052 10.309565 10.383462 7.826488 7.119008 3.682364 3.013565 1.770199 1.770689 0.000000 2.331163 4.033550 5.211215 3.270832 3.674461 2.184554 2.786131 2.846361 3.491636 1.087093 2.763793 2.937243 3.797681 3.408416 4.568456 4.772989 4.986900 4.471315 6.233079 5.271381 6.612726 6.586670 4.548463 3.514735 3.825723 3.872145 4.338142 3.787038 3.802174 0.000000 3.386567 4.252066 6.695724 4.258320 5.009032 2.156781 3.486350 3.100331 2.786430 1.094114 4.090152 3.417472 5.252899 4.397153 6.216840 6.027522 6.615997 5.990862 7.929978 6.706489 8.295082 8.122800 6.077476 4.841177 4.327631 3.813080 3.792538 3.136451 2.604520 1.763213 0.000000 3.968466 5.297601 6.822410 4.739326 5.419283 2.146859 3.092027 3.531057 2.767498 1.095049 3.365982 4.214778 4.654825 5.154186 5.436114 5.739175 6.479328 5.902676 7.584808 6.429398 7.739779 7.718668 6.197117 5.118778 3.823820 4.345554 3.769566 2.568742 3.130786 1.770611 1.767241 0.000000 3.378192 5.124312 4.948750 4.842791 4.450332 2.870061 2.194978 3.393478 4.073146 2.833788 1.087656 3.927658 2.086805 4.549685 2.663416 3.479113 4.834586 4.794316 5.610821 5.538319 5.929316 6.427645 4.582580 4.517987 2.889699 4.326825 4.549905 4.090137 4.911590 2.480156 3.910745 2.832513 0.000000 2.076445 2.845443 3.893585 2.697074 2.068710 4.755780 5.003854 4.111463 6.036336 4.318708 4.959322 2.771768 5.169273 1.089403 5.816386 5.358837 4.371859 4.100384 5.826259 5.355913 6.744186 6.547061 3.357045 2.703498 5.991827 4.819777 6.579621 6.778694 6.011168 3.594455 4.223394 5.279622 5.227654 0.000000 2.083196 2.494283 2.629058 3.926772 2.066503 5.046706 4.784307 3.991917 6.391341 5.057131 4.614525 2.586523 4.397680 1.088455 5.051741 4.170024 4.072464 4.368544 5.319057 5.828177 6.536241 6.716959 2.661243 3.373535 5.619986 4.575755 6.686676 7.199442 6.582904 4.326246 5.256027 6.026173 5.170911 1.794065 0.000000 5.188198 6.692098 4.326911 6.714139 5.374174 5.791343 4.491526 5.593402 6.952497 6.087320 3.169626 5.777864 2.153259 5.850120 1.096715 2.859556 4.654144 5.413017 4.572021 6.195397 5.113342 6.319020 4.554867 5.828019 4.689624 6.283625 7.043321 7.069670 7.889733 5.526415 7.115472 6.208110 3.375810 6.865218 5.984872 0.000000 4.178877 5.829757 2.656697 5.418076 3.825849 5.688789 4.574966 5.283007 7.071025 5.762125 3.237055 5.018856 2.148717 4.486978 1.094041 2.741965 3.033368 3.960406 3.127856 4.959590 4.022483 5.129959 2.842989 4.391189 5.097493 6.084019 7.293598 7.361899 7.849954 4.967359 6.658693 6.095951 3.484067 5.517519 4.593253 1.755583 0.000000 4.382844 6.306200 4.070545 5.243456 4.369043 5.078213 4.115899 5.170655 6.360403 4.956059 2.624008 5.257307 2.169389 5.032804 1.092711 3.484751 3.625857 4.034323 3.835603 4.680580 4.113750 5.040280 3.810651 4.468803 4.654363 6.075979 6.721749 6.407042 7.196739 4.260738 5.952333 4.992456 2.337525 5.921039 5.466284 1.772520 1.779166 0.000000 4.668326 5.267419 4.226908 7.309448 5.534092 5.271292 3.813181 4.477903 6.286503 6.110641 3.242521 4.672443 2.152854 5.398114 2.786179 1.096288 5.745515 6.584375 6.045959 7.757338 7.050690 8.121452 4.915316 6.482754 3.725021 4.782053 6.040930 6.733111 7.162024 5.747304 7.003029 6.566728 4.139206 6.427090 5.154036 2.670417 3.030128 3.817667 0.000000 3.465296 3.651726 4.225520 6.565391 4.933223 3.923312 2.621298 2.858495 4.917049 4.930662 2.669433 3.101795 2.173590 4.384850 3.490820 1.090078 5.847746 6.444091 6.552701 7.725671 7.595202 8.396367 4.759188 5.943603 2.646157 3.062979 4.657013 5.563657 5.672133 4.704307 5.683233 5.574517 3.750345 5.286660 4.167264 3.837850 3.767318 4.325556 1.772074 0.000000 3.418144 4.087998 2.650686 6.006936 4.001807 4.998182 3.790218 3.977406 6.255474 5.598876 3.195304 3.617191 2.138774 3.832168 2.802277 1.095854 4.523744 5.378992 5.075892 6.714826 6.286253 7.177541 3.421931 5.130621 4.134669 4.440148 6.197412 6.862489 6.950412 5.032862 6.348134 6.260414 4.082485 4.888024 3.471763 3.256782 2.560435 3.764381 1.760208 1.772621 0.000000 5.558182 7.332907 2.974776 5.530825 4.133708 7.612498 6.725423 7.247583 9.076275 7.333603 5.372542 6.661912 4.473347 5.298145 3.296875 4.984296 2.131733 3.300885 1.093629 3.960502 2.191796 3.495891 2.863219 4.375042 7.382970 8.121480 9.439360 9.346354 9.741948 6.355991 8.092849 7.639211 5.354933 6.175518 5.413532 3.722323 2.388136 3.355346 5.238475 5.979897 4.467597 0.000000 6.142396 7.836969 3.368763 5.412899 4.188510 8.594762 7.900597 8.171362 10.103885 8.139977 6.655101 7.328461 5.872953 5.486443 4.886081 6.288971 2.121253 3.126243 1.097466 3.634456 2.184772 2.935628 3.058130 4.290815 8.674614 9.059140 10.548477 10.442614 10.634198 7.083725 8.731757 8.527335 6.611610 6.171778 5.576392 5.432294 3.934121 4.870897 6.670848 7.187110 5.585648 1.747797 0.000000 5.875380 7.888161 5.541482 3.016351 4.121515 7.764166 7.808974 7.948508 9.115548 6.625160 6.828799 7.205244 6.886958 5.355717 6.320425 7.877904 3.295749 2.131495 3.949095 1.094151 3.495908 2.193127 4.374884 2.873739 8.826255 8.995741 9.937617 9.263682 9.355454 5.630657 6.870160 6.784837 6.291464 5.410324 6.139623 7.226630 5.940626 5.683612 8.646851 8.466042 7.497562 4.927282 4.340058 0.000000 5.505994 7.708669 5.393096 3.302710 4.198643 6.900535 6.824554 7.271550 8.215493 5.811202 5.711101 6.816810 5.834214 5.399419 5.157162 7.032829 3.135734 2.118082 3.654621 1.097461 2.952645 2.186331 4.285606 3.031116 7.766647 8.351506 9.018333 8.221360 8.608754 4.864443 6.277749 5.776323 5.015336 5.676571 6.238865 5.990569 5.008171 4.336334 7.718718 7.675142 6.859401 4.378997 4.425678 1.746635 0.000000 6.256728 8.387386 4.817123 5.275311 4.910943 7.759553 7.134960 7.869351 9.138320 7.117917 5.710382 7.496566 5.269876 6.203363 4.013982 6.315427 2.843136 3.066680 2.160570 2.778264 1.096266 2.162953 4.159757 4.427827 7.863706 8.878091 9.702154 9.159706 9.784718 6.171260 7.870887 7.112606 5.218710 6.878326 6.703425 4.472343 3.675853 3.358537 6.655215 7.240782 6.106776 2.433094 3.063739 3.826784 2.761084 0.000000 7.430918 9.434533 5.295767 6.270301 5.722575 9.296333 8.623589 9.237095 10.725075 8.678912 7.208507 8.685457 6.582980 7.098420 5.278087 7.388797 3.416049 3.867969 2.170854 3.497601 1.092883 2.174531 4.783612 5.343516 9.348582 10.213888 11.255742 10.820060 11.343185 7.677669 9.371857 8.764421 6.844129 7.751923 7.440045 5.619537 4.671310 4.856208 7.646231 8.367912 6.984274 2.596632 2.441289 4.334872 3.894693 1.758126 0.000000 6.992038 8.947313 5.336437 4.887880 4.919798 9.188934 8.865641 9.135079 10.640982 8.305606 7.655273 8.329523 7.291356 6.335077 6.348544 8.098101 3.085047 2.863037 2.773959 2.162280 2.160943 1.096202 4.463969 4.199166 9.782274 10.147820 11.318024 10.828205 11.036894 7.245719 8.735349 8.506955 7.259966 6.670794 6.808574 7.038426 5.696693 5.875749 8.649834 8.899174 7.562179 3.819259 2.737152 2.428349 3.063096 3.062921 2.517388 0.000000 7.462291 9.601997 6.274324 5.301144 5.722563 9.150886 8.862582 9.366354 10.513445 8.175123 7.584747 8.804251 7.372896 7.109299 6.323287 8.427738 3.869675 3.416256 3.495864 2.170815 2.174767 1.092907 5.345913 4.785015 9.736008 10.425733 11.245368 10.521694 10.968174 7.194965 8.680324 8.147283 6.976529 7.465881 7.737909 6.925317 5.925667 5.603098 8.927192 9.250160 8.102715 4.334913 3.881274 2.606560 2.434506 2.520998 2.476281 1.757360 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H25NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.295223"
                                 y3="-0.677436"
                                 z3="0.865152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.912883"
                                 y3="-0.76619"
                                 z3="2.42572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.33703"
                                 y3="1.221111"
                                 z3="2.086495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.107075"
                                 y3="-2.810004"
                                 z3="-0.070529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
                                 id="a5"
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                                 y3="-0.929589"
                                 z3="1.289403">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
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                                 y3="-0.704276"
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                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.586594"
                                 y3="-1.565561"
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.6905"
                                 y3="-1.466412"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.599797"
                                 y3="0.91434"
                                 z3="-1.105187">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.950919"
                                 y3="-0.579442"
                                 z3="-1.228983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.647945"
                                 y3="0.290921"
                                 z3="1.380761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.528527"
                                 y3="-1.736981"
                                 z3="0.287602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.841406"
                                 y3="1.650345"
                                 z3="-1.116677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.450715"
                                 y3="0.208715"
                                 z3="0.694777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.652718"
                                 y3="0.06465"
                                 z3="-1.381869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.959793"
                                 y3="-0.650093"
                                 z3="-2.844138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.371251"
                                 y3="-1.68107"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.580103"
                                 y3="-1.428618"
                                 z3="-1.323202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.922432"
                                 y3="-2.567256"
                                 z3="-1.426051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.545684"
                                 y3="-1.526968"
                                 z3="-2.804094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.241136"
                                 y3="0.893777"
                                 z3="-2.124923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.497356"
                                 y3="-2.212502"
                                 z3="2.013457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.448632"
                                 y3="-0.584771"
                                 z3="2.766309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.348567"
                                 y3="3.750168"
                                 z3="-1.282328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.074147"
                                 y3="2.607154"
                                 z3="-0.164687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.733299"
                                 y3="2.111974"
                                 z3="-1.839217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.5107"
                                 y3="3.979505"
                                 z3="0.620737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.514111"
                                 y3="2.564307"
                                 z3="0.982159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.834041"
                                 y3="2.64109"
                                 z3="1.542209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.402893"
                                 y3="2.215028"
                                 z3="0.190807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.544946"
                                 y3="1.215781"
                                 z3="1.057994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.938283"
                                 y3="-2.518222"
                                 z3="-1.069276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.200511"
                                 y3="-1.433425"
                                 z3="-2.222376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.965323"
                                 y3="1.205642"
                                 z3="-1.950399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.50617"
                                 y3="1.522034"
                                 z3="-1.1651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.582235"
                                 y3="-0.868867"
                                 z3="-0.38085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.537371"
                                 y3="-0.756593"
                                 z3="-2.134045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C19H25NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/19C.N.4O.25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2952,-.6774,.8652;-2.9129,-.7662,2.4257;1.337,1.2211,2.0865;1.1071,-2.81,-.0705;.955,-.9296,1.2894;-3.5631,-.5198,-1.2042;-3.0907,.8814,-.9431;-3.4916,-.0188,.2453;-4.9689,-.7043,-1.7505;-2.5866,-1.5656,-1.7105;-1.6994,1.3314,-1.2409;-2.5708,-.5218,1.289;-1.0082,2.2458,-.5525;-.344,-1.1479,1.8407;.3625,2.6929,-.9912;-1.5081,2.8872,.714;2.7994,.1849,.4333;2.7272,-.9915,-.2057;3.8518,1.2179,.2072;3.6905,-1.4664,-1.2409;4.5998,.9143,-1.1052;4.9509,-.5794,-1.229;1.6479,.2909,1.3808;1.5285,-1.737,.2876;-3.8414,1.6503,-1.1167;-4.4507,.2087,.6948;-5.6527,.0646,-1.3819;-4.9598,-.6501,-2.8441;-5.3713,-1.6811,-1.4646;-1.5801,-1.4286,-1.3232;-2.9224,-2.5673,-1.4261;-2.5457,-1.527,-2.8041;-1.2411,.8938,-2.1249;-.4974,-2.2125,2.0135;-.4486,-.5848,2.7663;.3486,3.7502,-1.2823;1.0741,2.6072,-.1647;.7333,2.112,-1.8392;-1.5107,3.9795,.6207;-2.5141,2.5643,.9822;-.834,2.6411,1.5422;3.4029,2.215,.1908;4.5449,1.2158,1.058;3.9383,-2.5182,-1.0693;3.2005,-1.4334,-2.2224;3.9653,1.2056,-1.9504;5.5062,1.522,-1.1651;5.5822,-.8689,-.3809;5.5374,-.7566,-2.134;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3991880 0.1595325 0.1511925</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= 678 RedAO= T EigKep= 1.47D-06 NBF= 678</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 677 1.00D-06 EigRej= 5.80D-07 NBFU= 677</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= 694 694 694 694 694 MxSgAt= 49 MxSgA2= 49.</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">-1095.08971381403</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1095.08971381</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">1.090471505014e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.979912201407e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.580377440347e+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= 11324620800 LenX= 11323621630 LenY= 11323128124</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">PT366.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  6 12:21:19 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-19.16973 -19.13815 -19.13755 -19.10696 -14.37338 -10.30994 -10.30910 -10.30268 -10.27650 -10.21699 -10.21617 -10.20100 -10.19979 -10.19972 -10.19165 -10.19144 -10.19077 -10.19029 -10.17747 -10.16776 -10.16492 -10.16220 -10.16028 -10.15733 -1.11651 -1.09187 -1.07645 -1.02404 -0.97689 -0.88757 -0.87944 -0.81145 -0.80969 -0.78073 -0.74969 -0.73386 -0.70408 -0.69509 -0.69190 -0.68007 -0.66690 -0.64168 -0.62856 -0.59142 -0.57652 -0.56925 -0.56124 -0.52607 -0.51301 -0.50534 -0.49199 -0.48718 -0.48652 -0.47782 -0.47397 -0.46427 -0.45956 -0.45791 -0.45323 -0.44774 -0.44198 -0.43728 -0.43184 -0.42447 -0.41771 -0.41612 -0.41302 -0.40822 -0.40570 -0.39132 -0.38689 -0.38498 -0.38172 -0.37078 -0.36497 -0.35891 -0.35634 -0.35506 -0.35093 -0.33570 -0.31906 -0.31397 -0.30957 -0.30424 -0.29524 -0.28635 -0.28493 -0.26737 -0.23521</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.021784 -0.241927 -0.255058 -0.259515 0.275205 0.003912 0.118983 -0.245772 -0.223659 -0.569196 -0.614480 -0.019487 0.864635 -0.144844 -0.699415 -0.789205 0.554537 0.634915 -0.531865 -0.623564 -0.311649 -0.295813 -0.234066 -0.382273 0.163268 0.168345 0.135483 0.150351 0.151929 0.153406 0.149379 0.141136 0.116844 0.210249 0.199573 0.150714 0.127565 0.130174 0.142799 0.151506 0.184656 0.168476 0.180769 0.183952 0.181544 0.155949 0.154316 0.160079 0.155352</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">3.7450 1.2189 -3.5039</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2714</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.1427 -151.5389 -152.1829</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8697 5.2988 -1.9517</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.4788 -7.9174 -8.5614 -1.8697 5.2988 -1.9517</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.3526 17.9619 -13.3940 -5.5001 3.5750 -40.3526 28.2709 -16.1362 7.9588 -14.0256</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6980.5388 -2190.0711 -1667.6546 -34.4982 45.3375 36.8715 -20.7436 33.9795 1.8445 -1560.1911 -1575.5276 -644.5258 46.3311 -16.9336 -33.1626</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="588">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="89">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA</scalar>
                           <formula concise="C 19.0 H 25.0 N 1.0 O 4.0" formalCharge="0">
                              <atomArray count="19.0 25.0 1.0 4.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-09-06T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction Tetramethrin_RS CONF44 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1095.0897138</scalar>
                           <scalar dataType="xsd:string">RMSD=6.283e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-1.346937,1.1835703,1.0421504</scalar>
                           <scalar dataType="xsd:string">Quadrupole=12.8008272,-5.1954559,-7.6053712,1.5648524,2.2969197,0.3446884</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C19H25N1O4)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.1973502885</scalar>
                           <scalar dataType="xsd:string">-1.0817771493</scalar>
                           <scalar dataType="xsd:string">-0.4705357524</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.7002781285</scalar>
                           <scalar dataType="xsd:string">-2.0159399616</scalar>
                           <scalar dataType="xsd:string">-1.8592837105</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.3864447418</scalar>
                           <scalar dataType="xsd:string">0.2599885536</scalar>
                           <scalar dataType="xsd:string">-2.3543043941</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.2660864212</scalar>
                           <scalar dataType="xsd:string">-2.3313271876</scalar>
                           <scalar dataType="xsd:string">1.4174483594</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.0872393634</scalar>
                           <scalar dataType="xsd:string">-1.3073281041</scalar>
                           <scalar dataType="xsd:string">-0.6629196961</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.6017341759</scalar>
                           <scalar dataType="xsd:string">-0.1849816399</scalar>
                           <scalar dataType="xsd:string">1.2221183957</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.2012019346</scalar>
                           <scalar dataType="xsd:string">0.97388207</scalar>
                           <scalar dataType="xsd:string">0.355388112</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.4664148688</scalar>
                           <scalar dataType="xsd:string">-0.4024323368</scalar>
                           <scalar dataType="xsd:string">-0.2917412971</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.0262923083</scalar>
                           <scalar dataType="xsd:string">-0.2171043873</scalar>
                           <scalar dataType="xsd:string">1.7498756556</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.5975636317</scalar>
                           <scalar dataType="xsd:string">-0.7931652504</scalar>
                           <scalar dataType="xsd:string">2.183978397</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.8631381867</scalar>
                           <scalar dataType="xsd:string">1.6275249648</scalar>
                           <scalar dataType="xsd:string">0.4517278104</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.4495183497</scalar>
                           <scalar dataType="xsd:string">-1.2480534222</scalar>
                           <scalar dataType="xsd:string">-0.9557307075</scalar>
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                        x3="1.437661"
                        y3="1.68629"
                        z3="1.450983">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="0.231896"
                        y3="-2.898371"
                        z3="-0.752509">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="0.235011"
                        y3="-1.801483"
                        z3="-2.172191">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.023449"
                        y3="3.959724"
                        z3="-0.57207">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.89054"
                        y3="2.497598"
                        z3="-1.010719">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.471776"
                        y3="2.800555"
                        z3="0.691716">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="1.717344"
                        y3="3.12863"
                        z3="-2.418702">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="2.604957"
                        y3="1.625744"
                        z3="-2.112561">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="0.899729"
                        y3="1.57978"
                        z3="-2.594504">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.257472"
                        y3="2.186639"
                        z3="-1.07502">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.513932"
                        y3="1.002337"
                        z3="-1.346183">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.001907"
                        y3="-1.372232"
                        z3="2.250392">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.12396"
                        y3="0.053692"
                        z3="2.747065">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.739553"
                        y3="2.326826"
                        z3="1.305714">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.30605"
                        y3="2.37721"
                        z3="0.509124">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.581902"
                        y3="-0.090237"
                        z3="0.924879">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.414997"
                        y3="0.811142"
                        z3="2.424203">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C19H25NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/19C.N.4O.25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1973,-1.0818,-.4705;2.7003,-2.0159,-1.8593;-1.3864,.26,-2.3543;-1.2661,-2.3313,1.4174;-1.0872,-1.3073,-.6629;3.6017,-.185,1.2221;3.2012,.9739,.3554;3.4664,-.4024,-.2917;5.0263,-.2171,1.7499;2.5976,-.7932,2.184;1.8631,1.6275,.4517;2.4495,-1.2481,-.9557;1.1863,2.1784,-.5613;.1566,-1.8648,-1.0884;-.1222,2.8925,-.3395;1.6407,2.1205,-1.995;-2.7985,.2291,-.3668;-2.7577,-.5233,.7423;-3.7675,1.3361,-.6141;-3.6785,-.3848,1.9076;-4.4451,1.735,.7109;-4.8794,.5015,1.5232;-1.7075,-.2112,-1.289;-1.6427,-1.5114,.6154;4.008,1.6693,.1306;4.4062,-.4899,-.8236;5.7308,.2347,1.0468;5.0924,.3343,2.6936;5.3475,-1.2464,1.9375;1.5782,-.7641,1.8073;2.8511,-1.8381,2.3864;2.6311,-.2528,3.1358;1.4377,1.6863,1.451;.2319,-2.8984,-.7525;.235,-1.8015,-2.1722;-.0234,3.9597,-.5721;-.8905,2.4976,-1.0107;-.4718,2.8006,.6917;1.7173,3.1286,-2.4187;2.605,1.6257,-2.1126;.8997,1.5798,-2.5945;-3.2575,2.1866,-1.075;-4.5139,1.0023,-1.3462;-4.0019,-1.3722,2.2504;-3.124,.0537,2.7471;-3.7396,2.3268,1.3057;-5.306,2.3772,.5091;-5.5819,-.0902,.9249;-5.415,.8111,2.4242;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td</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=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 Tetramethrin_RS CONF44 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="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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</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">702</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">678</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">678</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1064</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">702</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">89</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2214.0321877726</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">-0.0586455408</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.249461 0.000000 3.467696 4.703849 0.000000 3.345800 5.154463 4.577720 0.000000 2.303744 4.034688 2.325250 2.325616 0.000000 3.074147 3.695953 6.153920 5.323592 5.176824 0.000000 2.987190 3.754295 5.375740 5.657654 4.963023 1.501537 0.000000 2.375317 2.376460 5.314435 5.388741 4.657508 1.535372 1.543812 0.000000 4.509843 4.655339 7.628572 6.646388 6.662240 1.519515 2.587276 2.575998 0.000000 3.015019 4.225364 6.130046 4.228629 4.684759 1.517702 2.613537 2.652690 2.533577 0.000000 2.938394 4.395044 4.505970 5.137818 4.308193 2.627051 1.492295 2.691462 3.885021 3.065912 0.000000 1.353140 1.211998 4.352564 4.539954 3.549353 2.683421 2.687203 1.479877 3.875942 3.175943 3.254801 0.000000 3.261498 4.644323 3.676158 5.501597 4.162902 3.821105 2.520166 3.454360 5.081926 4.284718 1.337127 3.673172 0.000000 1.441506 2.662178 2.915176 2.919098 1.427946 4.475370 4.405895 3.705098 5.872325 4.220780 4.180952 2.378076 4.205425 0.000000 4.189670 5.862510 3.547979 5.628839 4.321420 5.077110 3.899848 4.872057 6.367245 5.229628 2.483478 4.913014 1.507038 4.823954 0.000000 3.574176 4.272092 3.571324 6.317636 4.578855 4.417019 3.045284 3.549500 5.563259 5.183450 2.505731 3.616758 1.505067 4.348161 2.538624 0.000000 4.206683 6.124093 2.438263 3.476718 2.318778 6.607539 6.088775 6.297146 8.118334 6.055522 4.935271 5.483685 4.440339 3.692964 3.775928 5.092688 0.000000 4.174353 6.227811 3.475992 2.439239 2.319422 6.386477 6.156266 6.310575 7.854906 5.552499 5.105138 5.524817 4.955141 3.693831 4.447883 5.816176 1.340777 0.000000 5.524201 7.390480 3.139405 4.882055 3.764844 7.745420 7.045170 7.446907 9.237546 7.271694 5.738068 6.741385 5.025191 5.086227 3.973226 5.636617 1.491855 2.513308 0.000000 5.469505 7.585464 4.881939 3.138337 3.764772 7.315173 7.182324 7.475791 8.707843 6.295413 6.072791 6.818856 6.027586 5.086751 5.332684 7.056964 2.514791 1.491696 3.054252 0.000000 6.416171 8.469465 4.574559 5.209641 4.734810 8.288488 7.692298 8.256262 9.726110 7.626304 6.314462 7.694933 5.790287 6.113264 4.596812 6.671408 2.478002 2.819233 1.540754 2.552102 0.000000 6.588573 8.673586 5.224421 4.592664 4.736239 8.514237 8.178246 8.588626 9.934349 7.616979 6.919416 7.932204 6.629495 6.146716 5.640745 7.583622 2.824285 2.482313 2.549714 1.541270 1.539479 0.000000 3.140988 4.796934 1.208297 3.466197 1.406455 5.873178 5.310716 5.272601 7.387730 5.561805 4.377271 4.297295 3.822810 2.499886 3.612210 4.140745 1.494894 2.307885 2.663362 3.759454 3.909222 4.298596 0.000000 3.070792 5.023953 3.467419 1.207169 1.408680 5.443485 5.450481 5.306205 6.887494 4.577771 4.708583 4.391366 4.796146 2.503100 4.755910 5.548493 2.308714 1.495272 3.759687 2.661528 4.289763 3.918251 2.306869 0.000000 3.978600 4.387525 6.104158 6.743635 5.954086 2.189672 1.088574 2.182556 2.686511 3.502745 2.169170 3.481325 2.949599 5.367338 4.333090 3.213317 6.974989 7.138342 7.818215 8.152253 8.473237 9.071358 6.182087 6.502474 0.000000 3.281984 2.512277 6.038197 6.370823 5.556209 2.219213 2.232609 1.083335 2.661123 3.522544 3.546388 2.102549 4.190052 4.474245 5.672829 3.979154 7.254879 7.333065 8.377798 8.534189 9.254704 9.628746 6.137669 6.301021 2.393934 0.000000 4.958584 4.763898 7.888189 7.461772 7.196292 2.177095 2.724595 2.706490 1.093020 3.488079 4.153678 4.120130 5.197802 6.327569 6.575969 5.434815 8.645691 8.527709 9.705166 9.468882 10.291384 10.624280 7.809161 7.589683 2.421901 2.403752 0.000000 5.214274 5.654620 8.213558 7.011777 7.221460 2.158023 3.074561 3.478346 1.095001 2.784836 4.138431 4.775604 5.408621 6.595572 6.552546 6.089888 8.464305 8.134354 9.510174 8.835397 9.841604 10.041710 7.899208 7.286112 3.086573 3.677041 1.768964 0.000000 4.800939 4.692031 8.126128 6.722099 6.940544 2.164680 3.469715 3.036436 1.094406 2.797877 4.754704 4.094959 5.940431 6.040117 7.227154 6.367038 8.593248 8.224664 9.811365 9.067052 10.309565 10.383462 7.826488 7.119008 3.682364 3.013565 1.770199 1.770689 0.000000 2.331163 4.033550 5.211215 3.270832 3.674461 2.184554 2.786131 2.846361 3.491636 1.087093 2.763793 2.937243 3.797681 3.408416 4.568456 4.772989 4.986900 4.471315 6.233079 5.271381 6.612726 6.586670 4.548463 3.514735 3.825723 3.872145 4.338142 3.787038 3.802174 0.000000 3.386567 4.252066 6.695724 4.258320 5.009032 2.156781 3.486350 3.100331 2.786430 1.094114 4.090152 3.417472 5.252899 4.397153 6.216840 6.027522 6.615997 5.990862 7.929978 6.706489 8.295082 8.122800 6.077476 4.841177 4.327631 3.813080 3.792538 3.136451 2.604520 1.763213 0.000000 3.968466 5.297601 6.822410 4.739326 5.419283 2.146859 3.092027 3.531057 2.767498 1.095049 3.365982 4.214778 4.654825 5.154186 5.436114 5.739175 6.479328 5.902676 7.584808 6.429398 7.739779 7.718668 6.197117 5.118778 3.823820 4.345554 3.769566 2.568742 3.130786 1.770611 1.767241 0.000000 3.378192 5.124312 4.948750 4.842791 4.450332 2.870061 2.194978 3.393478 4.073146 2.833788 1.087656 3.927658 2.086805 4.549685 2.663416 3.479113 4.834586 4.794316 5.610821 5.538319 5.929316 6.427645 4.582580 4.517987 2.889699 4.326825 4.549905 4.090137 4.911590 2.480156 3.910745 2.832513 0.000000 2.076445 2.845443 3.893585 2.697074 2.068710 4.755780 5.003854 4.111463 6.036336 4.318708 4.959322 2.771768 5.169273 1.089403 5.816386 5.358837 4.371859 4.100384 5.826259 5.355913 6.744186 6.547061 3.357045 2.703498 5.991827 4.819777 6.579621 6.778694 6.011168 3.594455 4.223394 5.279622 5.227654 0.000000 2.083196 2.494283 2.629058 3.926772 2.066503 5.046706 4.784307 3.991917 6.391341 5.057131 4.614525 2.586523 4.397680 1.088455 5.051741 4.170024 4.072464 4.368544 5.319057 5.828177 6.536241 6.716959 2.661243 3.373535 5.619986 4.575755 6.686676 7.199442 6.582904 4.326246 5.256027 6.026173 5.170911 1.794065 0.000000 5.188198 6.692098 4.326911 6.714139 5.374174 5.791343 4.491526 5.593402 6.952497 6.087320 3.169626 5.777864 2.153259 5.850120 1.096715 2.859556 4.654144 5.413017 4.572021 6.195397 5.113342 6.319020 4.554867 5.828019 4.689624 6.283625 7.043321 7.069670 7.889733 5.526415 7.115472 6.208110 3.375810 6.865218 5.984872 0.000000 4.178877 5.829757 2.656697 5.418076 3.825849 5.688789 4.574966 5.283007 7.071025 5.762125 3.237055 5.018856 2.148717 4.486978 1.094041 2.741965 3.033368 3.960406 3.127856 4.959590 4.022483 5.129959 2.842989 4.391189 5.097493 6.084019 7.293598 7.361899 7.849954 4.967359 6.658693 6.095951 3.484067 5.517519 4.593253 1.755583 0.000000 4.382844 6.306200 4.070545 5.243456 4.369043 5.078213 4.115899 5.170655 6.360403 4.956059 2.624008 5.257307 2.169389 5.032804 1.092711 3.484751 3.625857 4.034323 3.835603 4.680580 4.113750 5.040280 3.810651 4.468803 4.654363 6.075979 6.721749 6.407042 7.196739 4.260738 5.952333 4.992456 2.337525 5.921039 5.466284 1.772520 1.779166 0.000000 4.668326 5.267419 4.226908 7.309448 5.534092 5.271292 3.813181 4.477903 6.286503 6.110641 3.242521 4.672443 2.152854 5.398114 2.786179 1.096288 5.745515 6.584375 6.045959 7.757338 7.050690 8.121452 4.915316 6.482754 3.725021 4.782053 6.040930 6.733111 7.162024 5.747304 7.003029 6.566728 4.139206 6.427090 5.154036 2.670417 3.030128 3.817667 0.000000 3.465296 3.651726 4.225520 6.565391 4.933223 3.923312 2.621298 2.858495 4.917049 4.930662 2.669433 3.101795 2.173590 4.384850 3.490820 1.090078 5.847746 6.444091 6.552701 7.725671 7.595202 8.396367 4.759188 5.943603 2.646157 3.062979 4.657013 5.563657 5.672133 4.704307 5.683233 5.574517 3.750345 5.286660 4.167264 3.837850 3.767318 4.325556 1.772074 0.000000 3.418144 4.087998 2.650686 6.006936 4.001807 4.998182 3.790218 3.977406 6.255474 5.598876 3.195304 3.617191 2.138774 3.832168 2.802277 1.095854 4.523744 5.378992 5.075892 6.714826 6.286253 7.177541 3.421931 5.130621 4.134669 4.440148 6.197412 6.862489 6.950412 5.032862 6.348134 6.260414 4.082485 4.888024 3.471763 3.256782 2.560435 3.764381 1.760208 1.772621 0.000000 5.558182 7.332907 2.974776 5.530825 4.133708 7.612498 6.725423 7.247583 9.076275 7.333603 5.372542 6.661912 4.473347 5.298145 3.296875 4.984296 2.131733 3.300885 1.093629 3.960502 2.191796 3.495891 2.863219 4.375042 7.382970 8.121480 9.439360 9.346354 9.741948 6.355991 8.092849 7.639211 5.354933 6.175518 5.413532 3.722323 2.388136 3.355346 5.238475 5.979897 4.467597 0.000000 6.142396 7.836969 3.368763 5.412899 4.188510 8.594762 7.900597 8.171362 10.103885 8.139977 6.655101 7.328461 5.872953 5.486443 4.886081 6.288971 2.121253 3.126243 1.097466 3.634456 2.184772 2.935628 3.058130 4.290815 8.674614 9.059140 10.548477 10.442614 10.634198 7.083725 8.731757 8.527335 6.611610 6.171778 5.576392 5.432294 3.934121 4.870897 6.670848 7.187110 5.585648 1.747797 0.000000 5.875380 7.888161 5.541482 3.016351 4.121515 7.764166 7.808974 7.948508 9.115548 6.625160 6.828799 7.205244 6.886958 5.355717 6.320425 7.877904 3.295749 2.131495 3.949095 1.094151 3.495908 2.193127 4.374884 2.873739 8.826255 8.995741 9.937617 9.263682 9.355454 5.630657 6.870160 6.784837 6.291464 5.410324 6.139623 7.226630 5.940626 5.683612 8.646851 8.466042 7.497562 4.927282 4.340058 0.000000 5.505994 7.708669 5.393096 3.302710 4.198643 6.900535 6.824554 7.271550 8.215493 5.811202 5.711101 6.816810 5.834214 5.399419 5.157162 7.032829 3.135734 2.118082 3.654621 1.097461 2.952645 2.186331 4.285606 3.031116 7.766647 8.351506 9.018333 8.221360 8.608754 4.864443 6.277749 5.776323 5.015336 5.676571 6.238865 5.990569 5.008171 4.336334 7.718718 7.675142 6.859401 4.378997 4.425678 1.746635 0.000000 6.256728 8.387386 4.817123 5.275311 4.910943 7.759553 7.134960 7.869351 9.138320 7.117917 5.710382 7.496566 5.269876 6.203363 4.013982 6.315427 2.843136 3.066680 2.160570 2.778264 1.096266 2.162953 4.159757 4.427827 7.863706 8.878091 9.702154 9.159706 9.784718 6.171260 7.870887 7.112606 5.218710 6.878326 6.703425 4.472343 3.675853 3.358537 6.655215 7.240782 6.106776 2.433094 3.063739 3.826784 2.761084 0.000000 7.430918 9.434533 5.295767 6.270301 5.722575 9.296333 8.623589 9.237095 10.725075 8.678912 7.208507 8.685457 6.582980 7.098420 5.278087 7.388797 3.416049 3.867969 2.170854 3.497601 1.092883 2.174531 4.783612 5.343516 9.348582 10.213888 11.255742 10.820060 11.343185 7.677669 9.371857 8.764421 6.844129 7.751923 7.440045 5.619537 4.671310 4.856208 7.646231 8.367912 6.984274 2.596632 2.441289 4.334872 3.894693 1.758126 0.000000 6.992038 8.947313 5.336437 4.887880 4.919798 9.188934 8.865641 9.135079 10.640982 8.305606 7.655273 8.329523 7.291356 6.335077 6.348544 8.098101 3.085047 2.863037 2.773959 2.162280 2.160943 1.096202 4.463969 4.199166 9.782274 10.147820 11.318024 10.828205 11.036894 7.245719 8.735349 8.506955 7.259966 6.670794 6.808574 7.038426 5.696693 5.875749 8.649834 8.899174 7.562179 3.819259 2.737152 2.428349 3.063096 3.062921 2.517388 0.000000 7.462291 9.601997 6.274324 5.301144 5.722563 9.150886 8.862582 9.366354 10.513445 8.175123 7.584747 8.804251 7.372896 7.109299 6.323287 8.427738 3.869675 3.416256 3.495864 2.170815 2.174767 1.092907 5.345913 4.785015 9.736008 10.425733 11.245368 10.521694 10.968174 7.194965 8.680324 8.147283 6.976529 7.465881 7.737909 6.925317 5.925667 5.603098 8.927192 9.250160 8.102715 4.334913 3.881274 2.606560 2.434506 2.520998 2.476281 1.757360 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H25NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.295223"
                                 y3="-0.677436"
                                 z3="0.865152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.912883"
                                 y3="-0.76619"
                                 z3="2.42572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.33703"
                                 y3="1.221111"
                                 z3="2.086495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.107075"
                                 y3="-2.810004"
                                 z3="-0.070529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.955036"
                                 y3="-0.929589"
                                 z3="1.289403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.563074"
                                 y3="-0.519799"
                                 z3="-1.204241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.090721"
                                 y3="0.881371"
                                 z3="-0.943055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.491627"
                                 y3="-0.018822"
                                 z3="0.24534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.968946"
                                 y3="-0.704276"
                                 z3="-1.750517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.586594"
                                 y3="-1.565561"
                                 z3="-1.710491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.699417"
                                 y3="1.331372"
                                 z3="-1.240906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.570809"
                                 y3="-0.521755"
                                 z3="1.288981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.008161"
                                 y3="2.24579"
                                 z3="-0.552492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.343973"
                                 y3="-1.147872"
                                 z3="1.840729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.362525"
                                 y3="2.692885"
                                 z3="-0.991228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.508086"
                                 y3="2.887191"
                                 z3="0.713961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.799413"
                                 y3="0.184936"
                                 z3="0.433345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.727194"
                                 y3="-0.991536"
                                 z3="-0.205701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.85177"
                                 y3="1.217899"
                                 z3="0.207151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.6905"
                                 y3="-1.466412"
                                 z3="-1.240926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.599797"
                                 y3="0.91434"
                                 z3="-1.105187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.950919"
                                 y3="-0.579442"
                                 z3="-1.228983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.647945"
                                 y3="0.290921"
                                 z3="1.380761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.528527"
                                 y3="-1.736981"
                                 z3="0.287602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.841406"
                                 y3="1.650345"
                                 z3="-1.116677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.450715"
                                 y3="0.208715"
                                 z3="0.694777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.652718"
                                 y3="0.06465"
                                 z3="-1.381869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.959793"
                                 y3="-0.650093"
                                 z3="-2.844138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.371251"
                                 y3="-1.68107"
                                 z3="-1.464599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.580103"
                                 y3="-1.428618"
                                 z3="-1.323202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.922432"
                                 y3="-2.567256"
                                 z3="-1.426051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.545684"
                                 y3="-1.526968"
                                 z3="-2.804094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.241136"
                                 y3="0.893777"
                                 z3="-2.124923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.497356"
                                 y3="-2.212502"
                                 z3="2.013457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.448632"
                                 y3="-0.584771"
                                 z3="2.766309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.348567"
                                 y3="3.750168"
                                 z3="-1.282328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.074147"
                                 y3="2.607154"
                                 z3="-0.164687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.733299"
                                 y3="2.111974"
                                 z3="-1.839217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.5107"
                                 y3="3.979505"
                                 z3="0.620737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.514111"
                                 y3="2.564307"
                                 z3="0.982159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.834041"
                                 y3="2.64109"
                                 z3="1.542209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.402893"
                                 y3="2.215028"
                                 z3="0.190807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.544946"
                                 y3="1.215781"
                                 z3="1.057994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.938283"
                                 y3="-2.518222"
                                 z3="-1.069276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.200511"
                                 y3="-1.433425"
                                 z3="-2.222376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.965323"
                                 y3="1.205642"
                                 z3="-1.950399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.50617"
                                 y3="1.522034"
                                 z3="-1.1651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.582235"
                                 y3="-0.868867"
                                 z3="-0.38085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.537371"
                                 y3="-0.756593"
                                 z3="-2.134045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C19H25NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/19C.N.4O.25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2952,-.6774,.8652;-2.9129,-.7662,2.4257;1.337,1.2211,2.0865;1.1071,-2.81,-.0705;.955,-.9296,1.2894;-3.5631,-.5198,-1.2042;-3.0907,.8814,-.9431;-3.4916,-.0188,.2453;-4.9689,-.7043,-1.7505;-2.5866,-1.5656,-1.7105;-1.6994,1.3314,-1.2409;-2.5708,-.5218,1.289;-1.0082,2.2458,-.5525;-.344,-1.1479,1.8407;.3625,2.6929,-.9912;-1.5081,2.8872,.714;2.7994,.1849,.4333;2.7272,-.9915,-.2057;3.8518,1.2179,.2072;3.6905,-1.4664,-1.2409;4.5998,.9143,-1.1052;4.9509,-.5794,-1.229;1.6479,.2909,1.3808;1.5285,-1.737,.2876;-3.8414,1.6503,-1.1167;-4.4507,.2087,.6948;-5.6527,.0646,-1.3819;-4.9598,-.6501,-2.8441;-5.3713,-1.6811,-1.4646;-1.5801,-1.4286,-1.3232;-2.9224,-2.5673,-1.4261;-2.5457,-1.527,-2.8041;-1.2411,.8938,-2.1249;-.4974,-2.2125,2.0135;-.4486,-.5848,2.7663;.3486,3.7502,-1.2823;1.0741,2.6072,-.1647;.7333,2.112,-1.8392;-1.5107,3.9795,.6207;-2.5141,2.5643,.9822;-.834,2.6411,1.5422;3.4029,2.215,.1908;4.5449,1.2158,1.058;3.9383,-2.5182,-1.0693;3.2005,-1.4334,-2.2224;3.9653,1.2056,-1.9504;5.5062,1.522,-1.1651;5.5822,-.8689,-.3809;5.5374,-.7566,-2.134;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3991880 0.1595325 0.1511925</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= 678 RedAO= T EigKep= 1.47D-06 NBF= 678</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 677 1.00D-06 EigRej= 5.80D-07 NBFU= 677</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= 694 694 694 694 694 MxSgAt= 49 MxSgA2= 49.</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">-1095.08971381402</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.08971381411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.08971381411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1095.08971381</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.090471504776e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.979912201693e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.580377440871e+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= 11324620800 LenX= 11323621630 LenY= 11323128124</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">3.0020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">413.01</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0004</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">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70657</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1094.97939388</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">3.6418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">340.45</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0000</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">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.53906</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">87</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.44110</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">3.8435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">322.58</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0012</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">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.23339</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">87</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.17095</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">88</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">4</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.1792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">296.67</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0036</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">83</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.30016</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.33394</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">87</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.44241</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">88</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.28435</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">4.3642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">284.10</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0061</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">81</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.31252</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">82</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11796</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">83</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.51462</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">86</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.17624</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">87</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.24707</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">4.7249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">262.41</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0002</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">85</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.69712</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">5.0376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">246.12</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0154</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">81</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24500</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">82</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10630</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">83</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24106</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">84</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.60646</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">5.0528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">245.38</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0001</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">81</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13473</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">82</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.67228</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">84</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13867</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">5.4160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">228.92</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0456</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">81</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">90</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16097</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">89</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">91</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.39739</scalar>
                           </list>
                           <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">0.51388</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">-0.11558</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">5.4489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">227.54</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0078</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">91</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.51639</scalar>
                           </list>
                           <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">0.39932</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">-0.23689</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT22938.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  6 13:11:17 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-19.16973 -19.13815 -19.13755 -19.10696 -14.37338 -10.30994 -10.30910 -10.30268 -10.27650 -10.21699 -10.21617 -10.20100 -10.19979 -10.19972 -10.19165 -10.19144 -10.19077 -10.19029 -10.17747 -10.16776 -10.16492 -10.16220 -10.16028 -10.15733 -1.11651 -1.09187 -1.07645 -1.02404 -0.97689 -0.88757 -0.87944 -0.81145 -0.80969 -0.78073 -0.74969 -0.73386 -0.70408 -0.69509 -0.69190 -0.68007 -0.66690 -0.64168 -0.62856 -0.59142 -0.57652 -0.56925 -0.56124 -0.52607 -0.51301 -0.50534 -0.49199 -0.48718 -0.48652 -0.47782 -0.47397 -0.46427 -0.45956 -0.45791 -0.45323 -0.44774 -0.44198 -0.43728 -0.43184 -0.42447 -0.41771 -0.41612 -0.41302 -0.40822 -0.40570 -0.39132 -0.38689 -0.38498 -0.38172 -0.37078 -0.36497 -0.35891 -0.35634 -0.35506 -0.35093 -0.33570 -0.31906 -0.31397 -0.30957 -0.30424 -0.29524 -0.28635 -0.28493 -0.26737 -0.23521</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="588">-0.10254 -0.01465 -0.01133 0.00071 0.00550 0.00690 0.00892 0.01495 0.01993 0.02076 0.02779 0.03099 0.03435 0.03785 0.04029 0.04203 0.04779 0.04892 0.05380 0.05633 0.06100 0.06486 0.06600 0.07187 0.07353 0.07623 0.07768 0.08447 0.08689 0.09162 0.09375 0.09562 0.09862 0.10044 0.10389 0.10621 0.11019 0.11302 0.11954 0.12245 0.12538 0.12678 0.13038 0.13343 0.13557 0.13812 0.14162 0.14549 0.14708 0.14981 0.15259 0.15533 0.15928 0.15967 0.16212 0.16450 0.16831 0.17011 0.17221 0.17250 0.17789 0.18033 0.18161 0.18535 0.18784 0.18964 0.19134 0.19384 0.19820 0.20051 0.20252 0.20529 0.20697 0.20837 0.21013 0.21346 0.21452 0.21688 0.21969 0.22121 0.22599 0.22731 0.23091 0.23311 0.23484 0.23608 0.23988 0.24184 0.24539 0.24688 0.25072 0.25415 0.25567 0.25888 0.25924 0.26278 0.26590 0.26790 0.27080 0.27317 0.27460 0.27702 0.27902 0.28296 0.28792 0.29052 0.29286 0.29576 0.29945 0.30146 0.30391 0.30667 0.30984 0.31480 0.31924 0.32442 0.32962 0.33264 0.33628 0.33801 0.34245 0.34762 0.34810 0.35371 0.35970 0.36003 0.36503 0.37042 0.37417 0.37610 0.37986 0.38516 0.38824 0.39069 0.39211 0.40085 0.40439 0.40867 0.41159 0.41604 0.42168 0.42886 0.43206 0.44170 0.44477 0.45607 0.45702 0.46416 0.46885 0.47080 0.47330 0.48230 0.48747 0.49705 0.49986 0.51355 0.51444 0.52413 0.52883 0.54042 0.54794 0.55325 0.55387 0.55861 0.56054 0.57189 0.58036 0.58740 0.59194 0.59585 0.60077 0.60613 0.61191 0.61606 0.61773 0.62101 0.62907 0.63268 0.63914 0.64496 0.65335 0.65607 0.65978 0.66294 0.66780 0.67155 0.67325 0.67583 0.68315 0.68399 0.68909 0.69105 0.69363 0.69689 0.70329 0.70959 0.71019 0.71207 0.71549 0.72293 0.72689 0.72856 0.73310 0.74021 0.74498 0.74913 0.75030 0.75338 0.75920 0.76058 0.76548 0.76981 0.78050 0.78274 0.78938 0.79366 0.80264 0.81239 0.81356 0.81641 0.82368 0.83528 0.83898 0.84218 0.84463 0.85596 0.87121 0.89049 0.89797 0.90443 0.91437 0.91551 0.92636 0.93880 0.94466 0.95521 0.96340 0.96840 0.97635 0.99494 0.99650 1.00482 1.01923 1.02427 1.03863 1.04564 1.05488 1.06410 1.06795 1.08281 1.09251 1.09670 1.10791 1.11738 1.12441 1.13794 1.14288 1.15346 1.16877 1.17576 1.18449 1.19698 1.20423 1.21168 1.21805 1.22499 1.23123 1.23969 1.25121 1.25466 1.26681 1.27111 1.27916 1.29185 1.30168 1.30537 1.31603 1.33252 1.34495 1.35515 1.35942 1.36836 1.37327 1.38968 1.39633 1.40049 1.40345 1.41245 1.43683 1.44499 1.45123 1.45827 1.46801 1.47233 1.47956 1.48388 1.49197 1.49884 1.50329 1.51081 1.51499 1.51986 1.52466 1.54426 1.54983 1.55005 1.55369 1.56080 1.56385 1.57593 1.58005 1.58710 1.58942 1.60585 1.61095 1.61454 1.62471 1.62673 1.62777 1.63647 1.64210 1.64475 1.65014 1.65930 1.66090 1.66737 1.67048 1.67506 1.67686 1.68626 1.69905 1.70416 1.71125 1.72043 1.72475 1.73185 1.73703 1.73830 1.74455 1.75049 1.75604 1.76266 1.76986 1.77577 1.78489 1.79061 1.79812 1.80335 1.81394 1.82382 1.82703 1.83197 1.83697 1.84907 1.85965 1.86932 1.87519 1.88470 1.89908 1.90682 1.91034 1.92300 1.92668 1.93289 1.94041 1.94243 1.96008 1.96614 1.97861 1.98567 1.98920 2.00556 2.01508 2.02300 2.03135 2.05050 2.05947 2.06811 2.07915 2.08734 2.09759 2.09849 2.12060 2.12492 2.14715 2.15544 2.16138 2.17871 2.18425 2.19025 2.19812 2.20422 2.20945 2.22142 2.23473 2.24796 2.25406 2.25675 2.25886 2.27649 2.29953 2.30907 2.32077 2.32816 2.33061 2.35493 2.39231 2.39697 2.42334 2.43607 2.43862 2.45089 2.45357 2.47557 2.48357 2.48838 2.49333 2.50206 2.50896 2.51408 2.51855 2.52407 2.52894 2.53206 2.53899 2.54979 2.55293 2.55879 2.56478 2.57322 2.57841 2.58691 2.59981 2.60986 2.61497 2.63342 2.63365 2.65091 2.65597 2.66934 2.67581 2.68137 2.69763 2.70402 2.71111 2.71740 2.73391 2.74897 2.75142 2.75665 2.76228 2.76686 2.77383 2.78809 2.79171 2.80716 2.80927 2.81656 2.82085 2.82799 2.84444 2.85611 2.86373 2.87517 2.88263 2.88800 2.89588 2.89799 2.90882 2.91797 2.92301 2.92644 2.93707 2.93874 2.94331 2.95463 2.96619 2.97843 2.98054 3.00543 3.01830 3.02606 3.03956 3.05605 3.07848 3.09267 3.09752 3.11973 3.13162 3.14447 3.16953 3.17922 3.18614 3.21176 3.22417 3.23783 3.26047 3.26118 3.28484 3.29608 3.34008 3.35267 3.36245 3.37176 3.38119 3.39121 3.42182 3.47960 3.48646 3.50636 3.53933 3.57707 3.59137 3.60372 3.64178 3.68721 3.71277 3.72386 3.74097 3.75676 3.77880 3.78789 3.79506 3.81471 3.83214 3.84183 3.84240 3.84434 3.84982 3.85713 3.85878 3.86957 3.87549 3.94563 3.96306 4.02937 4.08487 4.11669 4.12210 4.14822 4.21469 4.22367 4.26750 4.27160 4.29552 4.30751 4.33515 4.46302 4.57565 4.62147 4.96170 5.02824 5.08754 5.10905 5.12287 5.12974 5.23327 5.25976 5.29351 5.46233 5.66902 5.77641 5.84831 5.89669 23.65741 23.73432 23.81359 23.82042 23.85308 23.87156 23.87637 23.89581 23.91211 23.92134 23.93507 23.94297 23.95444 23.96743 23.99072 24.00335 24.00645 24.19885 24.28840 35.55385 49.95262 50.01392 50.04416 50.07357</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.021785 -0.241928 -0.255058 -0.259515 0.275205 0.003913 0.118983 -0.245772 -0.223659 -0.569196 -0.614480 -0.019486 0.864635 -0.144844 -0.699415 -0.789205 0.554536 0.634916 -0.531865 -0.623564 -0.311649 -0.295813 -0.234067 -0.382273 0.163268 0.168345 0.135483 0.150351 0.151929 0.153406 0.149379 0.141136 0.116844 0.210249 0.199573 0.150714 0.127565 0.130174 0.142799 0.151506 0.184656 0.168476 0.180769 0.183952 0.181544 0.155949 0.154316 0.160079 0.155352</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">3.7450 1.2189 -3.5039</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2714</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.1427 -151.5389 -152.1829</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8697 5.2988 -1.9517</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.4788 -7.9174 -8.5614 -1.8697 5.2988 -1.9517</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.3527 17.9619 -13.3940 -5.5000 3.5750 -40.3527 28.2709 -16.1362 7.9588 -14.0256</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6980.5392 -2190.0711 -1667.6547 -34.4983 45.3375 36.8714 -20.7436 33.9796 1.8445 -1560.1910 -1575.5277 -644.5258 46.3312 -16.9336 -33.1626</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="588">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
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                              <atomArray count="19.0 25.0 1.0 4.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
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                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum Tetramethrin_RS CONF44 gas</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
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                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
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                  </list>
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               </parameter>
               <parameter dictRef="cc:run.date">
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                  <scalar dataType="xsd:string">6-311+G(3df,2p)</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a48"
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                  <atom elementType="H"
                        id="a49"
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                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C19H25NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/19C.N.4O.25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1973,-1.0818,-.4705;2.7003,-2.0159,-1.8593;-1.3864,.26,-2.3543;-1.2661,-2.3313,1.4174;-1.0872,-1.3073,-.6629;3.6017,-.185,1.2221;3.2012,.9739,.3554;3.4664,-.4024,-.2917;5.0263,-.2171,1.7499;2.5976,-.7932,2.184;1.8631,1.6275,.4517;2.4495,-1.2481,-.9557;1.1863,2.1784,-.5613;.1566,-1.8648,-1.0884;-.1222,2.8925,-.3395;1.6407,2.1205,-1.995;-2.7985,.2291,-.3668;-2.7577,-.5233,.7423;-3.7675,1.3361,-.6141;-3.6785,-.3848,1.9076;-4.4451,1.735,.7109;-4.8794,.5015,1.5232;-1.7075,-.2112,-1.289;-1.6427,-1.5114,.6154;4.008,1.6693,.1306;4.4062,-.4899,-.8236;5.7308,.2347,1.0468;5.0924,.3343,2.6936;5.3475,-1.2464,1.9375;1.5782,-.7641,1.8073;2.8511,-1.8381,2.3864;2.6311,-.2528,3.1358;1.4377,1.6863,1.451;.2319,-2.8984,-.7525;.235,-1.8015,-2.1722;-.0234,3.9597,-.5721;-.8905,2.4976,-1.0107;-.4718,2.8006,.6917;1.7173,3.1286,-2.4187;2.605,1.6257,-2.1126;.8997,1.5798,-2.5945;-3.2575,2.1866,-1.075;-4.5139,1.0023,-1.3462;-4.0019,-1.3722,2.2504;-3.124,.0537,2.7471;-3.7396,2.3268,1.3057;-5.306,2.3772,.5091;-5.5819,-.0902,.9249;-5.415,.8111,2.4242;</scalar>
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=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=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Single Point Tetramethrin_RS CONF44 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="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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</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">1305</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">1161</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1161</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1667</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1305</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">89</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2214.0321877726</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">-0.0586455408</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.249461 0.000000 3.467696 4.703849 0.000000 3.345800 5.154463 4.577720 0.000000 2.303744 4.034688 2.325250 2.325616 0.000000 3.074147 3.695953 6.153920 5.323592 5.176824 0.000000 2.987190 3.754295 5.375740 5.657654 4.963023 1.501537 0.000000 2.375317 2.376460 5.314435 5.388741 4.657508 1.535372 1.543812 0.000000 4.509843 4.655339 7.628572 6.646388 6.662240 1.519515 2.587276 2.575998 0.000000 3.015019 4.225364 6.130046 4.228629 4.684759 1.517702 2.613537 2.652690 2.533577 0.000000 2.938394 4.395044 4.505970 5.137818 4.308193 2.627051 1.492295 2.691462 3.885021 3.065912 0.000000 1.353140 1.211998 4.352564 4.539954 3.549353 2.683421 2.687203 1.479877 3.875942 3.175943 3.254801 0.000000 3.261498 4.644323 3.676158 5.501597 4.162902 3.821105 2.520166 3.454360 5.081926 4.284718 1.337127 3.673172 0.000000 1.441506 2.662178 2.915176 2.919098 1.427946 4.475370 4.405895 3.705098 5.872325 4.220780 4.180952 2.378076 4.205425 0.000000 4.189670 5.862510 3.547979 5.628839 4.321420 5.077110 3.899848 4.872057 6.367245 5.229628 2.483478 4.913014 1.507038 4.823954 0.000000 3.574176 4.272092 3.571324 6.317636 4.578855 4.417019 3.045284 3.549500 5.563259 5.183450 2.505731 3.616758 1.505067 4.348161 2.538624 0.000000 4.206683 6.124093 2.438263 3.476718 2.318778 6.607539 6.088775 6.297146 8.118334 6.055522 4.935271 5.483685 4.440339 3.692964 3.775928 5.092688 0.000000 4.174353 6.227811 3.475992 2.439239 2.319422 6.386477 6.156266 6.310575 7.854906 5.552499 5.105138 5.524817 4.955141 3.693831 4.447883 5.816176 1.340777 0.000000 5.524201 7.390480 3.139405 4.882055 3.764844 7.745420 7.045170 7.446907 9.237546 7.271694 5.738068 6.741385 5.025191 5.086227 3.973226 5.636617 1.491855 2.513308 0.000000 5.469505 7.585464 4.881939 3.138337 3.764772 7.315173 7.182324 7.475791 8.707843 6.295413 6.072791 6.818856 6.027586 5.086751 5.332684 7.056964 2.514791 1.491696 3.054252 0.000000 6.416171 8.469465 4.574559 5.209641 4.734810 8.288488 7.692298 8.256262 9.726110 7.626304 6.314462 7.694933 5.790287 6.113264 4.596812 6.671408 2.478002 2.819233 1.540754 2.552102 0.000000 6.588573 8.673586 5.224421 4.592664 4.736239 8.514237 8.178246 8.588626 9.934349 7.616979 6.919416 7.932204 6.629495 6.146716 5.640745 7.583622 2.824285 2.482313 2.549714 1.541270 1.539479 0.000000 3.140988 4.796934 1.208297 3.466197 1.406455 5.873178 5.310716 5.272601 7.387730 5.561805 4.377271 4.297295 3.822810 2.499886 3.612210 4.140745 1.494894 2.307885 2.663362 3.759454 3.909222 4.298596 0.000000 3.070792 5.023953 3.467419 1.207169 1.408680 5.443485 5.450481 5.306205 6.887494 4.577771 4.708583 4.391366 4.796146 2.503100 4.755910 5.548493 2.308714 1.495272 3.759687 2.661528 4.289763 3.918251 2.306869 0.000000 3.978600 4.387525 6.104158 6.743635 5.954086 2.189672 1.088574 2.182556 2.686511 3.502745 2.169170 3.481325 2.949599 5.367338 4.333090 3.213317 6.974989 7.138342 7.818215 8.152253 8.473237 9.071358 6.182087 6.502474 0.000000 3.281984 2.512277 6.038197 6.370823 5.556209 2.219213 2.232609 1.083335 2.661123 3.522544 3.546388 2.102549 4.190052 4.474245 5.672829 3.979154 7.254879 7.333065 8.377798 8.534189 9.254704 9.628746 6.137669 6.301021 2.393934 0.000000 4.958584 4.763898 7.888189 7.461772 7.196292 2.177095 2.724595 2.706490 1.093020 3.488079 4.153678 4.120130 5.197802 6.327569 6.575969 5.434815 8.645691 8.527709 9.705166 9.468882 10.291384 10.624280 7.809161 7.589683 2.421901 2.403752 0.000000 5.214274 5.654620 8.213558 7.011777 7.221460 2.158023 3.074561 3.478346 1.095001 2.784836 4.138431 4.775604 5.408621 6.595572 6.552546 6.089888 8.464305 8.134354 9.510174 8.835397 9.841604 10.041710 7.899208 7.286112 3.086573 3.677041 1.768964 0.000000 4.800939 4.692031 8.126128 6.722099 6.940544 2.164680 3.469715 3.036436 1.094406 2.797877 4.754704 4.094959 5.940431 6.040117 7.227154 6.367038 8.593248 8.224664 9.811365 9.067052 10.309565 10.383462 7.826488 7.119008 3.682364 3.013565 1.770199 1.770689 0.000000 2.331163 4.033550 5.211215 3.270832 3.674461 2.184554 2.786131 2.846361 3.491636 1.087093 2.763793 2.937243 3.797681 3.408416 4.568456 4.772989 4.986900 4.471315 6.233079 5.271381 6.612726 6.586670 4.548463 3.514735 3.825723 3.872145 4.338142 3.787038 3.802174 0.000000 3.386567 4.252066 6.695724 4.258320 5.009032 2.156781 3.486350 3.100331 2.786430 1.094114 4.090152 3.417472 5.252899 4.397153 6.216840 6.027522 6.615997 5.990862 7.929978 6.706489 8.295082 8.122800 6.077476 4.841177 4.327631 3.813080 3.792538 3.136451 2.604520 1.763213 0.000000 3.968466 5.297601 6.822410 4.739326 5.419283 2.146859 3.092027 3.531057 2.767498 1.095049 3.365982 4.214778 4.654825 5.154186 5.436114 5.739175 6.479328 5.902676 7.584808 6.429398 7.739779 7.718668 6.197117 5.118778 3.823820 4.345554 3.769566 2.568742 3.130786 1.770611 1.767241 0.000000 3.378192 5.124312 4.948750 4.842791 4.450332 2.870061 2.194978 3.393478 4.073146 2.833788 1.087656 3.927658 2.086805 4.549685 2.663416 3.479113 4.834586 4.794316 5.610821 5.538319 5.929316 6.427645 4.582580 4.517987 2.889699 4.326825 4.549905 4.090137 4.911590 2.480156 3.910745 2.832513 0.000000 2.076445 2.845443 3.893585 2.697074 2.068710 4.755780 5.003854 4.111463 6.036336 4.318708 4.959322 2.771768 5.169273 1.089403 5.816386 5.358837 4.371859 4.100384 5.826259 5.355913 6.744186 6.547061 3.357045 2.703498 5.991827 4.819777 6.579621 6.778694 6.011168 3.594455 4.223394 5.279622 5.227654 0.000000 2.083196 2.494283 2.629058 3.926772 2.066503 5.046706 4.784307 3.991917 6.391341 5.057131 4.614525 2.586523 4.397680 1.088455 5.051741 4.170024 4.072464 4.368544 5.319057 5.828177 6.536241 6.716959 2.661243 3.373535 5.619986 4.575755 6.686676 7.199442 6.582904 4.326246 5.256027 6.026173 5.170911 1.794065 0.000000 5.188198 6.692098 4.326911 6.714139 5.374174 5.791343 4.491526 5.593402 6.952497 6.087320 3.169626 5.777864 2.153259 5.850120 1.096715 2.859556 4.654144 5.413017 4.572021 6.195397 5.113342 6.319020 4.554867 5.828019 4.689624 6.283625 7.043321 7.069670 7.889733 5.526415 7.115472 6.208110 3.375810 6.865218 5.984872 0.000000 4.178877 5.829757 2.656697 5.418076 3.825849 5.688789 4.574966 5.283007 7.071025 5.762125 3.237055 5.018856 2.148717 4.486978 1.094041 2.741965 3.033368 3.960406 3.127856 4.959590 4.022483 5.129959 2.842989 4.391189 5.097493 6.084019 7.293598 7.361899 7.849954 4.967359 6.658693 6.095951 3.484067 5.517519 4.593253 1.755583 0.000000 4.382844 6.306200 4.070545 5.243456 4.369043 5.078213 4.115899 5.170655 6.360403 4.956059 2.624008 5.257307 2.169389 5.032804 1.092711 3.484751 3.625857 4.034323 3.835603 4.680580 4.113750 5.040280 3.810651 4.468803 4.654363 6.075979 6.721749 6.407042 7.196739 4.260738 5.952333 4.992456 2.337525 5.921039 5.466284 1.772520 1.779166 0.000000 4.668326 5.267419 4.226908 7.309448 5.534092 5.271292 3.813181 4.477903 6.286503 6.110641 3.242521 4.672443 2.152854 5.398114 2.786179 1.096288 5.745515 6.584375 6.045959 7.757338 7.050690 8.121452 4.915316 6.482754 3.725021 4.782053 6.040930 6.733111 7.162024 5.747304 7.003029 6.566728 4.139206 6.427090 5.154036 2.670417 3.030128 3.817667 0.000000 3.465296 3.651726 4.225520 6.565391 4.933223 3.923312 2.621298 2.858495 4.917049 4.930662 2.669433 3.101795 2.173590 4.384850 3.490820 1.090078 5.847746 6.444091 6.552701 7.725671 7.595202 8.396367 4.759188 5.943603 2.646157 3.062979 4.657013 5.563657 5.672133 4.704307 5.683233 5.574517 3.750345 5.286660 4.167264 3.837850 3.767318 4.325556 1.772074 0.000000 3.418144 4.087998 2.650686 6.006936 4.001807 4.998182 3.790218 3.977406 6.255474 5.598876 3.195304 3.617191 2.138774 3.832168 2.802277 1.095854 4.523744 5.378992 5.075892 6.714826 6.286253 7.177541 3.421931 5.130621 4.134669 4.440148 6.197412 6.862489 6.950412 5.032862 6.348134 6.260414 4.082485 4.888024 3.471763 3.256782 2.560435 3.764381 1.760208 1.772621 0.000000 5.558182 7.332907 2.974776 5.530825 4.133708 7.612498 6.725423 7.247583 9.076275 7.333603 5.372542 6.661912 4.473347 5.298145 3.296875 4.984296 2.131733 3.300885 1.093629 3.960502 2.191796 3.495891 2.863219 4.375042 7.382970 8.121480 9.439360 9.346354 9.741948 6.355991 8.092849 7.639211 5.354933 6.175518 5.413532 3.722323 2.388136 3.355346 5.238475 5.979897 4.467597 0.000000 6.142396 7.836969 3.368763 5.412899 4.188510 8.594762 7.900597 8.171362 10.103885 8.139977 6.655101 7.328461 5.872953 5.486443 4.886081 6.288971 2.121253 3.126243 1.097466 3.634456 2.184772 2.935628 3.058130 4.290815 8.674614 9.059140 10.548477 10.442614 10.634198 7.083725 8.731757 8.527335 6.611610 6.171778 5.576392 5.432294 3.934121 4.870897 6.670848 7.187110 5.585648 1.747797 0.000000 5.875380 7.888161 5.541482 3.016351 4.121515 7.764166 7.808974 7.948508 9.115548 6.625160 6.828799 7.205244 6.886958 5.355717 6.320425 7.877904 3.295749 2.131495 3.949095 1.094151 3.495908 2.193127 4.374884 2.873739 8.826255 8.995741 9.937617 9.263682 9.355454 5.630657 6.870160 6.784837 6.291464 5.410324 6.139623 7.226630 5.940626 5.683612 8.646851 8.466042 7.497562 4.927282 4.340058 0.000000 5.505994 7.708669 5.393096 3.302710 4.198643 6.900535 6.824554 7.271550 8.215493 5.811202 5.711101 6.816810 5.834214 5.399419 5.157162 7.032829 3.135734 2.118082 3.654621 1.097461 2.952645 2.186331 4.285606 3.031116 7.766647 8.351506 9.018333 8.221360 8.608754 4.864443 6.277749 5.776323 5.015336 5.676571 6.238865 5.990569 5.008171 4.336334 7.718718 7.675142 6.859401 4.378997 4.425678 1.746635 0.000000 6.256728 8.387386 4.817123 5.275311 4.910943 7.759553 7.134960 7.869351 9.138320 7.117917 5.710382 7.496566 5.269876 6.203363 4.013982 6.315427 2.843136 3.066680 2.160570 2.778264 1.096266 2.162953 4.159757 4.427827 7.863706 8.878091 9.702154 9.159706 9.784718 6.171260 7.870887 7.112606 5.218710 6.878326 6.703425 4.472343 3.675853 3.358537 6.655215 7.240782 6.106776 2.433094 3.063739 3.826784 2.761084 0.000000 7.430918 9.434533 5.295767 6.270301 5.722575 9.296333 8.623589 9.237095 10.725075 8.678912 7.208507 8.685457 6.582980 7.098420 5.278087 7.388797 3.416049 3.867969 2.170854 3.497601 1.092883 2.174531 4.783612 5.343516 9.348582 10.213888 11.255742 10.820060 11.343185 7.677669 9.371857 8.764421 6.844129 7.751923 7.440045 5.619537 4.671310 4.856208 7.646231 8.367912 6.984274 2.596632 2.441289 4.334872 3.894693 1.758126 0.000000 6.992038 8.947313 5.336437 4.887880 4.919798 9.188934 8.865641 9.135079 10.640982 8.305606 7.655273 8.329523 7.291356 6.335077 6.348544 8.098101 3.085047 2.863037 2.773959 2.162280 2.160943 1.096202 4.463969 4.199166 9.782274 10.147820 11.318024 10.828205 11.036894 7.245719 8.735349 8.506955 7.259966 6.670794 6.808574 7.038426 5.696693 5.875749 8.649834 8.899174 7.562179 3.819259 2.737152 2.428349 3.063096 3.062921 2.517388 0.000000 7.462291 9.601997 6.274324 5.301144 5.722563 9.150886 8.862582 9.366354 10.513445 8.175123 7.584747 8.804251 7.372896 7.109299 6.323287 8.427738 3.869675 3.416256 3.495864 2.170815 2.174767 1.092907 5.345913 4.785015 9.736008 10.425733 11.245368 10.521694 10.968174 7.194965 8.680324 8.147283 6.976529 7.465881 7.737909 6.925317 5.925667 5.603098 8.927192 9.250160 8.102715 4.334913 3.881274 2.606560 2.434506 2.520998 2.476281 1.757360 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H25NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.295223"
                                 y3="-0.677436"
                                 z3="0.865152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.912883"
                                 y3="-0.76619"
                                 z3="2.42572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.33703"
                                 y3="1.221111"
                                 z3="2.086495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.107075"
                                 y3="-2.810004"
                                 z3="-0.070529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.955036"
                                 y3="-0.929589"
                                 z3="1.289403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.563074"
                                 y3="-0.519799"
                                 z3="-1.204241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.090721"
                                 y3="0.881371"
                                 z3="-0.943055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.491627"
                                 y3="-0.018822"
                                 z3="0.24534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.968946"
                                 y3="-0.704276"
                                 z3="-1.750517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.586594"
                                 y3="-1.565561"
                                 z3="-1.710491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.699417"
                                 y3="1.331372"
                                 z3="-1.240906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.570809"
                                 y3="-0.521755"
                                 z3="1.288981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.008161"
                                 y3="2.24579"
                                 z3="-0.552492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.343973"
                                 y3="-1.147872"
                                 z3="1.840729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.362525"
                                 y3="2.692885"
                                 z3="-0.991228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.508086"
                                 y3="2.887191"
                                 z3="0.713961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.799413"
                                 y3="0.184936"
                                 z3="0.433345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.727194"
                                 y3="-0.991536"
                                 z3="-0.205701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.85177"
                                 y3="1.217899"
                                 z3="0.207151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.6905"
                                 y3="-1.466412"
                                 z3="-1.240926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.599797"
                                 y3="0.91434"
                                 z3="-1.105187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.950919"
                                 y3="-0.579442"
                                 z3="-1.228983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.647945"
                                 y3="0.290921"
                                 z3="1.380761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.528527"
                                 y3="-1.736981"
                                 z3="0.287602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.841406"
                                 y3="1.650345"
                                 z3="-1.116677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.450715"
                                 y3="0.208715"
                                 z3="0.694777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.652718"
                                 y3="0.06465"
                                 z3="-1.381869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.959793"
                                 y3="-0.650093"
                                 z3="-2.844138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.371251"
                                 y3="-1.68107"
                                 z3="-1.464599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.580103"
                                 y3="-1.428618"
                                 z3="-1.323202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.922432"
                                 y3="-2.567256"
                                 z3="-1.426051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.545684"
                                 y3="-1.526968"
                                 z3="-2.804094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.241136"
                                 y3="0.893777"
                                 z3="-2.124923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.497356"
                                 y3="-2.212502"
                                 z3="2.013457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.448632"
                                 y3="-0.584771"
                                 z3="2.766309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.348567"
                                 y3="3.750168"
                                 z3="-1.282328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.074147"
                                 y3="2.607154"
                                 z3="-0.164687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.733299"
                                 y3="2.111974"
                                 z3="-1.839217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.5107"
                                 y3="3.979505"
                                 z3="0.620737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.514111"
                                 y3="2.564307"
                                 z3="0.982159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.834041"
                                 y3="2.64109"
                                 z3="1.542209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.402893"
                                 y3="2.215028"
                                 z3="0.190807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.544946"
                                 y3="1.215781"
                                 z3="1.057994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.938283"
                                 y3="-2.518222"
                                 z3="-1.069276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.200511"
                                 y3="-1.433425"
                                 z3="-2.222376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.965323"
                                 y3="1.205642"
                                 z3="-1.950399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.50617"
                                 y3="1.522034"
                                 z3="-1.1651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.582235"
                                 y3="-0.868867"
                                 z3="-0.38085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.537371"
                                 y3="-0.756593"
                                 z3="-2.134045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C19H25NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/19C.N.4O.25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2952,-.6774,.8652;-2.9129,-.7662,2.4257;1.337,1.2211,2.0865;1.1071,-2.81,-.0705;.955,-.9296,1.2894;-3.5631,-.5198,-1.2042;-3.0907,.8814,-.9431;-3.4916,-.0188,.2453;-4.9689,-.7043,-1.7505;-2.5866,-1.5656,-1.7105;-1.6994,1.3314,-1.2409;-2.5708,-.5218,1.289;-1.0082,2.2458,-.5525;-.344,-1.1479,1.8407;.3625,2.6929,-.9912;-1.5081,2.8872,.714;2.7994,.1849,.4333;2.7272,-.9915,-.2057;3.8518,1.2179,.2072;3.6905,-1.4664,-1.2409;4.5998,.9143,-1.1052;4.9509,-.5794,-1.229;1.6479,.2909,1.3808;1.5285,-1.737,.2876;-3.8414,1.6503,-1.1167;-4.4507,.2087,.6948;-5.6527,.0646,-1.3819;-4.9598,-.6501,-2.8441;-5.3713,-1.6811,-1.4646;-1.5801,-1.4286,-1.3232;-2.9224,-2.5673,-1.4261;-2.5457,-1.527,-2.8041;-1.2411,.8938,-2.1249;-.4974,-2.2125,2.0135;-.4486,-.5848,2.7663;.3486,3.7502,-1.2823;1.0741,2.6072,-.1647;.7333,2.112,-1.8392;-1.5107,3.9795,.6207;-2.5141,2.5643,.9822;-.834,2.6411,1.5422;3.4029,2.215,.1908;4.5449,1.2158,1.058;3.9383,-2.5182,-1.0693;3.2005,-1.4334,-2.2224;3.9653,1.2056,-1.9504;5.5062,1.522,-1.1651;5.5822,-.8689,-.3809;5.5374,-.7566,-2.134;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3991880 0.1595325 0.1511925</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= 1161 RedAO= T EigKep= 1.23D-06 NBF= 1161</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1159 1.00D-06 EigRej= 8.68D-07 NBFU= 1159</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= 1279 1279 1279 1279 1279 MxSgAt= 49 MxSgA2= 49.</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">-1095.09577357441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.16216216581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066388591397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.16212219233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039973477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.16239315967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000270967341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.16247462894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081469270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.16247886777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004238826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.16247930383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000436059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.16247935094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.16247935427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1095.16247935501</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">-1095.16247935486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000142</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">-1095.16247935</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.090186683835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.980003851037e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.580681145615e+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= 11324620800 LenX= 11321192166 LenY= 11319487836</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">PT20859.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  6 13:55:15 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-19.16901 -19.13630 -19.13573 -19.10534 -14.37133 -10.30668 -10.30581 -10.29935 -10.27326 -10.21528 -10.21449 -10.20006 -10.19838 -10.19828 -10.19042 -10.19022 -10.18939 -10.18917 -10.17689 -10.16658 -10.16371 -10.16152 -10.15928 -10.15636 -1.11271 -1.08760 -1.07205 -1.02013 -0.97340 -0.88597 -0.87749 -0.80967 -0.80864 -0.77948 -0.74806 -0.73235 -0.70331 -0.69440 -0.69142 -0.67782 -0.66535 -0.64015 -0.62678 -0.58950 -0.57468 -0.56777 -0.56029 -0.52511 -0.51152 -0.50417 -0.49063 -0.48594 -0.48571 -0.47669 -0.47290 -0.46349 -0.45889 -0.45647 -0.45223 -0.44607 -0.44142 -0.43641 -0.43111 -0.42350 -0.41685 -0.41537 -0.41178 -0.40739 -0.40457 -0.39104 -0.38659 -0.38481 -0.38097 -0.37049 -0.36454 -0.35803 -0.35578 -0.35433 -0.35050 -0.33529 -0.31815 -0.31339 -0.30849 -0.30362 -0.29501 -0.28540 -0.28408 -0.26667 -0.23562</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1070">-0.10134 -0.01526 -0.01101 -0.00062 0.00444 0.00628 0.00809 0.01451 0.01879 0.02055 0.02641 0.03020 0.03366 0.03677 0.03908 0.04057 0.04649 0.04776 0.05241 0.05492 0.05940 0.06345 0.06424 0.07039 0.07152 0.07442 0.07590 0.08256 0.08517 0.08961 0.09144 0.09361 0.09630 0.09845 0.10248 0.10404 0.10781 0.11082 0.11676 0.12068 0.12215 0.12465 0.12808 0.13120 0.13374 0.13541 0.14006 0.14321 0.14537 0.14692 0.14885 0.15238 0.15532 0.15671 0.15904 0.16150 0.16445 0.16759 0.16874 0.17019 0.17462 0.17696 0.17955 0.18043 0.18398 0.18513 0.18596 0.19000 0.19275 0.19563 0.19725 0.19925 0.20259 0.20358 0.20496 0.20624 0.20847 0.21140 0.21372 0.21534 0.21902 0.22078 0.22347 0.22682 0.22760 0.22945 0.23332 0.23608 0.23822 0.24187 0.24548 0.24720 0.24918 0.24982 0.25126 0.25477 0.25822 0.26033 0.26229 0.26375 0.26651 0.26915 0.27347 0.27394 0.27804 0.28002 0.28046 0.28339 0.28822 0.28975 0.29358 0.29530 0.29641 0.30058 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8.06327 8.07656 8.10426 8.10743 8.11705 8.12227 8.12737 8.13570 8.14780 8.16155 8.19966 8.22231 8.26054 8.29024 8.32901 8.33683 8.34737 8.39624 8.45824 8.47574 8.49891 8.52138 8.53565 8.59573 8.64185 8.68056 8.70260 8.74762 8.76147 8.83868 9.05708 9.09492 10.56026 10.65249 10.89499 11.34443 11.52867 14.39227 14.41405 14.42041 14.44898 14.47020 14.47447 14.51867 14.53562 14.59811 14.68539 14.69617 14.70830 14.82430 14.84559 14.85975 14.99025 15.07442 15.09842 15.11875 15.26928 24.20621 24.24626 24.34405 24.44142 24.44683 24.44910 24.45230 24.45841 24.53266 24.53560 24.55081 24.61626 24.64497 24.75345 25.14049 25.15298 25.20688 25.73826 25.76932 36.13544 50.26317 50.46302 50.47664 50.52180</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.174193 -0.746051 -0.741066 -0.779491 -0.716919 -0.001575 0.035915 -0.185193 -0.289677 -0.498643 -0.629437 0.586629 0.489861 0.336774 -0.529523 -0.727514 -0.033857 -0.035575 0.139801 0.057555 -0.388534 -0.304805 0.702922 0.506588 0.129807 0.145760 0.142665 0.145902 0.147445 0.232473 0.141268 0.139066 0.131851 0.177232 0.192364 0.149066 0.196382 0.127753 0.142675 0.159067 0.194621 0.147189 0.165228 0.152708 0.167412 0.168684 0.130945 0.167455 0.130991</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">3.7181 1.2296 -3.4919</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2469</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.0487 -151.1830 -151.8541</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9122 5.3307 -1.9412</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.3132 -7.8211 -8.4922 -1.9122 5.3307 -1.9412</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.6603 17.3992 -12.3215 -5.6120 3.1641 -39.2073 27.9684 -15.8177 8.0820 -13.8907</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6980.2875 -2186.0900 -1663.6195 -34.6769 43.4623 36.1070 -20.3582 33.0791 1.3214 -1558.6156 -1572.3773 -642.9725 44.3787 -16.3357 -33.0768</array>
                  </list>
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