<?xml version="1.0" encoding="UTF-8"?>
<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-HAMILTON10</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">APULGAR</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization Fenvalerate CONF11 gas</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Oct-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">52</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">52</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">110</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">110</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">800</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H22ClNO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H22ClNO3)]</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">
               <atomArray>
                  <atom elementType="Cl"
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                        x3="-2.73805"
                        y3="-2.85701"
                        z3="-2.03118"/>
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                        x3="2.21849"
                        y3="0.64195"
                        z3="1.05942"/>
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                        x3="3.61107"
                        y3="0.25162"
                        z3="-0.64645"/>
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                        id="a4"
                        x3="-2.61561"
                        y3="2.07458"
                        z3="-0.6433"/>
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                        id="a5"
                        x3="1.64491"
                        y3="3.36382"
                        z3="2.86244"/>
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                        id="a6"
                        x3="2.58936"
                        y3="-1.61327"
                        z3="0.50252"/>
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                        x3="3.69933"
                        y3="-2.5532"
                        z3="0.00084"/>
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                        x3="1.24083"
                        y3="-1.89505"
                        z3="-0.13099"/>
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                        x3="5.00129"
                        y3="-2.30731"
                        z3="0.75809"/>
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                        x3="3.28229"
                        y3="-4.01337"
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                        x3="2.90452"
                        y3="-0.15844"
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                        y3="-1.51895"
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                        z3="0.67889"/>
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                        x3="-0.25396"
                        y3="-1.80564"
                        z3="-2.03008"/>
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                        x3="-0.96238"
                        y3="-2.88684"
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                        z3="-0.3518"/>
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                        x3="-1.21267"
                        y3="-2.49655"
                        z3="-1.30694"/>
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                        x3="-0.29505"
                        y3="2.06664"
                        z3="0.0327"/>
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                        y3="2.36987"
                        z3="-1.68329"/>
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                        x3="-1.29198"
                        y3="2.13399"
                        z3="-0.92986"/>
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                        x3="1.85293"
                        y3="2.75707"
                        z3="1.90991"/>
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                        y3="2.44119"
                        z3="-2.6357"/>
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                        z3="-2.26895"/>
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                        x3="-3.05086"
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                        z3="0.5227"/>
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                        x3="-3.89782"
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                        z3="1.3298"/>
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                        id="a27"
                        x3="-2.70604"
                        y3="0.20175"
                        z3="0.85982"/>
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                        id="a28"
                        x3="-4.41216"
                        y3="1.67343"
                        z3="2.48419"/>
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                        id="a29"
                        x3="-3.21669"
                        y3="-0.3526"
                        z3="2.02223"/>
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                        id="a30"
                        x3="-4.07002"
                        y3="0.37727"
                        z3="2.83792"/>
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                        id="a31"
                        x3="2.48477"
                        y3="-1.74405"
                        z3="1.58524"/>
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                        id="a32"
                        x3="3.86638"
                        y3="-2.34201"
                        z3="-1.05944"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.87331"
                        y3="-2.49486"
                        z3="1.82691"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.78234"
                        y3="-2.98027"
                        z3="0.40315"/>
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                        id="a35"
                        x3="5.37266"
                        y3="-1.29113"
                        z3="0.63466"/>
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                        id="a36"
                        x3="4.09321"
                        y3="-4.66869"
                        z3="-0.17907"/>
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                        id="a37"
                        x3="2.40819"
                        y3="-4.25589"
                        z3="-0.46294"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.05224"
                        y3="-4.26436"
                        z3="1.17851"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.7086"
                        y3="-0.9869"
                        z3="-2.02626"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.44304"
                        y3="-2.87125"
                        z3="1.60354"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.07944"
                        y3="2.37066"
                        z3="0.27933"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.45711"
                        y3="-1.49167"
                        z3="-3.04431"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.71485"
                        y3="-3.42422"
                        z3="0.56032"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.54971"
                        y3="1.93593"
                        z3="1.0775"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.41275"
                        y3="2.44843"
                        z3="-1.97732"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.62107"
                        y3="2.58927"
                        z3="-3.67689"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.74763"
                        y3="2.37125"
                        z3="-3.00785"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.15504"
                        y3="3.2582"
                        z3="1.04852"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.04547"
                        y3="-0.37334"
                        z3="0.2240"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.07692"
                        y3="2.25055"
                        z3="3.11318"/>
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                        id="a51"
                        x3="-2.94789"
                        y3="-1.36704"
                        z3="2.28676"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.4680"
                        y3="-0.06315"
                        z3="3.74201"/>
               </atomArray>
               <bondArray/>
               <formula concise="C25H22ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.7253999999997</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=1/25C.Cl.N.3O.22H">
                  <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;25;26;27;28;29;30;1;5;2;3;4;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.738,-2.857,-2.0312;2.2185,.642,1.0594;3.6111,.2516,-.6464;-2.6156,2.0746,-.6433;1.6449,3.3638,2.8624;2.5894,-1.6133,.5025;3.6993,-2.5532,.0008;1.2408,-1.895,-.131;5.0013,-2.3073,.7581;3.2823,-4.0134,.14;2.9045,-.1584,.2313;.9678,-1.519,-1.443;.2562,-2.5725,.5795;2.1251,2.0153,.6789;-.254,-1.8056,-2.0301;-.9624,-2.8868,-.0008;1.036,2.183,-.3518;-1.2127,-2.4966,-1.3069;-.295,2.0666,.0327;1.375,2.3699,-1.6833;-1.292,2.134,-.9299;1.8529,2.7571,1.9099;.3678,2.4412,-2.6357;-.959,2.3173,-2.2689;-3.0509,1.5032,.5227;-3.8978,2.2455,1.3298;-2.706,.2018,.8598;-4.4122,1.6734,2.4842;-3.2167,-.3526,2.0222;-4.07,.3773,2.8379;2.4848,-1.7441,1.5852;3.8664,-2.342,-1.0594;4.8733,-2.4949,1.8269;5.7823,-2.9803,.4032;5.3727,-1.2911,.6347;4.0932,-4.6687,-.1791;2.4082,-4.2559,-.4629;3.0522,-4.2644,1.1785;1.7086,-.9869,-2.0263;.443,-2.8712,1.6035;3.0794,2.3707,.2793;-.4571,-1.4917,-3.0443;-1.7148,-3.4242,.5603;-.5497,1.9359,1.0775;2.4127,2.4484,-1.9773;.6211,2.5893,-3.6769;-1.7476,2.3712,-3.0078;-4.155,3.2582,1.0485;-2.0455,-.3733,.224;-5.0769,2.2506,3.1132;-2.9479,-1.367,2.2868;-4.468,-.0631,3.742;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500955/Gau-139873.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500955/"</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 Fenvalerate CONF11 gas</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 21 23 23 24 25 25 26 26 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">18 11 14 11 21 25 22 7 8 11 31 9 10 32 12 13 33 34 35 36 37 38 15 39 16 40 17 22 41 18 42 18 43 19 20 21 44 23 45 24 24 46 47 26 27 28 48 29 49 30 50 30 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.7266 1.3405 1.4281 1.1991 1.3556 1.3695 1.1484 1.5386 1.5163 1.5131 1.0956 1.5261 1.5249 1.0939 1.3919 1.3903 1.0927 1.0904 1.0889 1.0903 1.0892 1.0929 1.3855 1.0826 1.3858 1.083 1.5089 1.4628 1.094 1.3854 1.081 1.386 1.0816 1.3903 1.3866 1.3874 1.0833 1.3881 1.0815 1.392 1.382 1.0817 1.0821 1.3855 1.3879 1.3872 1.0821 1.3854 1.0823 1.3864 1.0819 1.3879 1.0823 1.0815</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">11 21 7 7 7 8 8 11 6 6 6 9 9 10 6 6 12 7 7 7 33 33 34 7 7 7 36 36 37 2 2 3 8 8 15 8 8 16 2 2 2 17 17 22 12 12 18 13 13 18 14 14 19 1 1 15 17 17 21 17 17 23 4 4 19 20 20 24 21 21 23 4 4 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 4 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">14 25 8 11 31 11 31 31 9 10 32 10 32 32 12 13 13 33 34 35 34 35 35 36 37 38 37 38 38 3 6 6 15 39 39 16 40 40 17 22 41 22 41 41 18 42 42 18 43 43 19 20 20 15 16 16 21 44 44 23 45 45 19 24 24 24 46 46 23 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 29 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">116.2981 120.5705 113.0691 112.2522 108.5526 106.8006 107.8067 108.1668 110.8085 110.9724 107.9543 110.0184 108.6355 108.3651 121.2012 120.4543 118.3209 110.9641 110.4957 112.6476 107.2407 108.12 107.1433 110.2068 112.4677 111.3576 107.5196 107.2525 107.815 123.337 110.9022 125.6438 121.095 120.4226 118.481 121.2864 119.701 119.0099 109.6422 105.9968 110.6491 112.5943 110.1258 107.7547 119.4898 120.2107 120.2995 119.3055 120.4843 120.2085 119.5246 119.6327 120.7247 119.7698 119.7382 120.4875 119.4698 120.124 120.4025 119.2336 120.3632 120.4 123.5604 116.2779 120.1256 120.658 119.8372 119.5038 119.7849 119.2805 120.9314 117.8228 121.2701 120.8452 119.3726 119.6873 120.9384 119.1729 120.4776 120.3495 120.4195 119.4475 120.1307 120.619 119.2491 120.1308 119.5658 120.2094 120.2245</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0639</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.4927</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">14 14 11 11 11 25 25 21 21 8 8 8 11 11 11 31 31 31 7 7 11 11 31 31 7 7 8 8 31 31 6 6 6 10 10 10 32 32 32 6 6 6 9 9 9 32 32 32 6 6 13 13 6 6 12 12 8 8 39 39 8 8 40 40 2 2 22 22 41 41 12 12 42 42 13 13 43 43 14 14 20 20 14 14 19 19 17 17 44 44 17 17 45 45 4 4 19 19 20 20 46 46 4 4 27 27 4 4 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">2 2 2 2 2 4 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">11 11 14 14 14 21 21 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">3 6 17 22 41 19 24 26 27 9 10 32 9 10 32 9 10 32 12 13 12 13 12 13 2 3 2 3 2 3 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 39 15 39 16 40 16 40 18 42 18 42 18 43 18 43 19 20 19 20 19 20 1 16 1 16 1 15 1 15 21 44 21 44 23 45 23 45 4 24 4 24 24 46 24 46 23 47 23 47 21 47 21 47 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 29 52 29 52 28 52 28 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">13.3201 -162.9449 80.7907 -157.4268 -40.8727 -22.3164 159.8723 127.084 -55.7536 -175.0124 -52.4743 66.1396 64.0769 -173.3851 -54.7712 -55.4385 67.0996 -174.2865 -74.9937 103.2106 48.9613 -132.8344 165.0046 -16.7911 -157.7574 26.0825 77.786 -98.3742 -38.0169 145.823 60.8121 179.6325 -60.57 -62.279 56.5413 176.3388 179.2478 -61.9319 57.8657 -177.6023 62.4416 -58.7034 -54.6073 -174.5635 64.2916 64.0321 -55.924 -177.0689 178.4547 -1.9816 0.2131 179.7768 -177.3531 2.0523 0.9021 -179.6924 -1.0247 178.9301 179.4033 -0.6419 -1.1847 179.2938 179.4058 -0.1157 71.7067 -104.3742 -46.0334 137.8857 -166.3165 17.6027 179.9702 0.7382 0.0154 -179.2166 -178.8836 0.3487 0.6393 179.8715 -175.8111 4.8911 0.226 -179.0718 176.0784 -3.2699 0.0455 -179.3028 -177.7616 -0.0307 1.5342 179.2651 -0.5189 179.8441 178.8291 -0.8078 177.4557 -1.9032 -0.4355 -179.7945 0.7144 -179.9374 -179.6474 -0.2993 176.7585 -2.7657 -0.4166 -179.9408 -177.2793 2.8037 -0.2023 179.8807 0.811 -179.747 -179.6709 -0.2289 0.4358 -179.9448 -179.6471 -0.0277 -0.5825 179.6068 179.9793 0.1686 -0.0473 179.7634 -179.6633 0.1474</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">830</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">800</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1273</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">830</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3067.8710435291</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 800 RedAO= T EigKep= 1.03D-06 NBF= 800</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 795 1.00D-06 EigRej= 8.90D-07 NBFU= 795</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 19 out of a maximum of 281</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00116 0.00387 0.00433 0.00442 0.00514 0.00604 0.00779 0.01475 0.01562 0.01821 0.02094 0.02145 0.02211 0.02238 0.02242 0.02248 0.02250 0.02251 0.02256 0.02257 0.02260 0.02262 0.02263 0.02264 0.02268 0.02271 0.02271 0.02274 0.02274 0.02279 0.02283 0.02291 0.02303 0.02332 0.02622 0.02818 0.03664 0.03983 0.04436 0.04858 0.04938 0.05355 0.05456 0.05524 0.05667 0.05713 0.06014 0.06350 0.07146 0.08025 0.08896 0.10259 0.12839 0.15286 0.15882 0.15976 0.15990 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16003 0.16014 0.16015 0.16018 0.16048 0.16201 0.16225 0.17465 0.17666 0.18878 0.20573 0.20963 0.21871 0.21987 0.22030 0.22039 0.22373 0.22948 0.23194 0.23433 0.23714 0.23752 0.24155 0.24373 0.24925 0.25006 0.25658 0.26448 0.27316 0.28921 0.30060 0.30229 0.30782 0.31185 0.31780 0.32231 0.34116 0.34365 0.34396 0.34481 0.34564 0.34769 0.34838 0.34926 0.35070 0.35202 0.35616 0.35641 0.35715 0.35732 0.35745 0.35761 0.35776 0.35787 0.35805 0.35831 0.35862 0.35931 0.36229 0.37314 0.39664 0.43236 0.43296 0.43361 0.43481 0.43593 0.43745 0.46995 0.47436 0.47594 0.47681 0.47711 0.47802 0.47967 0.48084 0.48143 0.48236 0.48438 0.50513 0.52082 0.53022 0.56854 1.04362 1.30555 1.38034</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-6.35520773e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000033 0.000003 0.001426 0.000286</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">-5.003116e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 21 23 23 24 25 25 26 26 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">18 11 14 11 21 25 22 7 8 11 31 9 10 32 12 13 33 34 35 36 37 38 15 39 16 40 17 22 41 18 42 18 43 19 20 21 44 23 45 24 24 46 47 26 27 28 48 29 49 30 50 30 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.7568 1.3577 1.458 1.2054 1.3735 1.388 1.1518 1.55 1.525 1.5197 1.0943 1.5351 1.5332 1.0951 1.3988 1.3968 1.0957 1.0931 1.0915 1.093 1.0915 1.0958 1.3922 1.0839 1.3923 1.0843 1.516 1.4654 1.0922 1.3917 1.0823 1.3913 1.0824 1.396 1.3945 1.3927 1.0826 1.3947 1.0825 1.3964 1.3898 1.0838 1.083 1.3906 1.3931 1.3941 1.083 1.3916 1.0818 1.3942 1.084 1.3952 1.0837 1.0836</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">11 21 7 7 7 8 8 11 6 6 6 9 9 10 6 6 12 7 7 7 33 33 34 7 7 7 36 36 37 2 2 3 8 8 15 8 8 16 2 2 2 17 17 22 12 12 18 13 13 18 14 14 19 1 1 15 17 17 21 17 17 23 4 4 19 20 20 24 21 21 23 4 4 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 4 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">14 25 8 11 31 11 31 31 9 10 32 10 32 32 12 13 13 33 34 35 34 35 35 36 37 38 37 38 38 3 6 6 15 39 39 16 40 40 17 22 41 22 41 41 18 42 42 18 43 43 19 20 20 15 16 16 21 44 44 23 45 45 19 24 24 24 46 46 23 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 29 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">115.4458 120.0308 113.5991 111.5077 109.0218 107.0445 107.9683 107.4646 110.6407 111.1824 107.0178 110.5648 108.5049 108.8097 121.0214 120.4006 118.5631 110.6709 110.4468 111.8519 107.5929 108.4522 107.6751 110.1606 112.1024 110.9182 108.0025 107.5777 107.9169 123.3326 110.6515 125.9041 121.0147 119.9218 119.0578 121.1488 119.7213 119.1285 110.0652 105.8122 108.7534 113.368 110.0992 108.5714 119.2171 120.6901 120.092 119.1336 120.8303 120.0347 119.66 119.5569 120.6658 119.6075 119.4752 120.9117 119.3293 120.5412 120.1293 119.3337 120.011 120.6375 123.0827 116.3941 120.4614 120.5588 119.8364 119.601 119.6428 118.7013 121.6558 117.435 121.2945 121.1737 119.2036 119.1117 121.6846 119.0728 120.0027 120.9244 120.3561 119.4982 120.1449 120.5265 119.1744 120.2973 119.665 120.1596 120.1753</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.728</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">14 14 11 11 11 25 25 21 21 8 8 8 11 11 11 31 31 31 7 7 11 11 31 31 7 7 8 8 31 31 6 6 6 10 10 10 32 32 32 6 6 6 9 9 9 32 32 32 6 6 13 13 6 6 12 12 8 8 39 39 8 8 40 40 2 2 22 22 41 41 12 12 42 42 13 13 43 43 14 14 20 20 14 14 19 19 17 17 44 44 17 17 45 45 4 4 19 19 20 20 46 46 4 4 27 27 4 4 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">2 2 2 2 2 4 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">11 11 14 14 14 21 21 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">3 6 17 22 41 19 24 26 27 9 10 32 9 10 32 9 10 32 12 13 12 13 12 13 2 3 2 3 2 3 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 39 15 39 16 40 16 40 18 42 18 42 18 43 18 43 19 20 19 20 19 20 1 16 1 16 1 15 1 15 21 44 21 44 23 45 23 45 4 24 4 24 24 46 24 46 23 47 23 47 21 47 21 47 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 29 52 29 52 28 52 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">10.4638 -165.8939 78.3938 -158.7648 -42.2952 -28.3799 154.4704 132.6473 -50.8908 -176.893 -53.6265 65.0741 62.0453 -174.6882 -55.9876 -56.4486 66.8179 -174.4815 -75.1111 103.4652 48.4208 -133.0028 163.8519 -17.5717 -155.5361 28.2209 79.6524 -96.5905 -36.1145 147.6425 61.6388 -179.3203 -59.4109 -61.9843 57.0566 176.966 178.7595 -62.1995 57.7099 -179.0359 60.6695 -60.0404 -55.726 -176.0205 63.2696 63.3457 -56.9489 -177.6588 178.5633 -2.312 -0.0387 179.086 -177.6613 1.9006 0.9496 -179.4885 -0.673 178.995 -179.8051 -0.1372 -1.1262 179.3011 179.3094 -0.2634 71.3762 -104.7127 -46.9073 137.0038 -168.7476 15.1635 179.6277 0.4959 -0.0423 -179.1741 -178.7425 0.3904 0.8337 179.9666 -175.5868 4.2229 0.4579 -179.7324 176.4306 -2.0465 0.3819 -178.0952 -177.8543 -0.8164 2.3352 179.3731 -0.8769 179.832 177.5904 -1.7006 177.5603 -2.3462 0.3309 -179.5756 0.5248 -179.5716 179.8175 -0.2789 176.5585 -3.3525 0.0921 -179.8188 -176.7877 3.3395 -0.4581 179.6691 0.3077 179.9743 -179.7837 -0.1171 0.4289 179.9491 -179.6995 -0.1793 -0.335 179.7551 -179.9994 0.0907 -0.038 179.8719 -179.5528</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0662076890</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22ClNO3</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="Cl"
                                 id="a1"
                                 x3="-1.22506"
                                 y3="4.059129"
                                 z3="1.266689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.588419"
                                 y3="-1.777261"
                                 z3="-0.826801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.170498"
                                 y3="-1.624244"
                                 z3="0.746491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.233351"
                                 y3="-0.653441"
                                 z3="1.124551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.19898"
                                 y3="-4.347118"
                                 z3="-1.917433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.888158"
                                 y3="0.18344"
                                 z3="-0.832873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.32423"
                                 y3="0.66587"
                                 z3="-0.564261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.832908"
                                 y3="1.133588"
                                 z3="-0.30096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.340209"
                                 y3="-0.261322"
                                 z3="-1.225402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.521666"
                                 y3="2.094549"
                                 z3="-1.059502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.612306"
                                 y3="-1.168493"
                                 z3="-0.211927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.553211"
                                 y3="1.211637"
                                 z3="1.060346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.145057"
                                 y3="1.978027"
                                 z3="-1.165122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.983671"
                                 y3="-2.863409"
                                 z3="-0.123856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.61105"
                                 y3="2.1031"
                                 z3="1.547284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.21629"
                                 y3="2.891063"
                                 z3="-0.691529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.019495"
                                 y3="-2.327277"
                                 z3="0.905492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.048978"
                                 y3="2.94587"
                                 z3="0.667779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.180293"
                                 y3="-1.760309"
                                 z3="0.49068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.375109"
                                 y3="-2.331439"
                                 z3="2.245724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.026283"
                                 y3="-1.189227"
                                 z3="1.43041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                        <bondArray/>
                        <formula concise="C25H22ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.7253999999997</scalar>
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                        <formula convention="iupac:inchi" inline="InChI=1/25C.Cl.N.3O.22H">
                           <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;25;26;27;28;29;30;1;5;2;3;4;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2251,4.0591,1.2667;1.5884,-1.7773,-.8268;3.1705,-1.6242,.7465;-3.2334,-.6534,1.1246;-.199,-4.3471,-1.9174;2.8882,.1834,-.8329;4.3242,.6659,-.5643;1.8329,1.1336,-.301;5.3402,-.2613,-1.2254;4.5217,2.0945,-1.0595;2.6123,-1.1685,-.2119;1.5532,1.2116,1.0603;1.1451,1.978,-1.1651;.9837,-2.8634,-.1239;.611,2.1031,1.5473;.2163,2.8911,-.6915;.0195,-2.3273,.9055;-.049,2.9459,.6678;-1.1803,-1.7603,.4907;.3751,-2.3314,2.2457;-2.0263,-1.1892,1.4304;.3231,-3.683,-1.1395;-.4828,-1.7619,3.1765;-1.674,-1.1861,2.7771;-3.506,-.233,-.1499;-4.6509,-.7191,-.7603;-2.6975,.6955,-.7907;-4.9942,-.2626,-2.0245;-3.0453,1.133,-2.0583;-4.1918,.6585,-2.6801;2.7462,.0973,-1.9158;4.4885,.6501,.5172;5.2011,-.2846,-2.3089;6.3556,.0888,-1.0373;5.2791,-1.2832,-.8541;5.5538,2.4086,-.9016;3.8795,2.8067,-.5428;4.3181,2.1764,-2.1302;2.0662,.5676,1.7632;1.3415,1.9326,-2.2292;1.7455,-3.4817,.36;.3926,2.1397,2.6053;-.3031,3.5497,-1.3743;-1.4554,-1.7758,-.557;1.3149,-2.764,2.5606;-.2163,-1.762,4.2249;-2.3456,-.74,3.4988;-5.2682,-1.4419,-.2432;-1.8054,1.0727,-.3076;-5.8902,-.6384,-2.5005;-2.4152,1.8563,-2.5595;-4.4593,1.0073,-3.6683;</scalar>
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                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  <module cmlx:templateRef="l601.state">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7868 0.4430 -15.7255</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.7652 -17.2115 9.4463 1.7868 0.4430 -15.7255</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.5372 57.9037 39.5650 26.3939 -7.3712 -42.6918 -8.6792 37.9500 37.9351 8.4789</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8134.8655 -5693.2550 -2455.1395 168.2917 88.4660 -170.9357 -260.6067 12.8291 -106.6805 -2299.7146 -1766.3920 -1414.6530 39.2922 -15.9067 -51.7802</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22ClNO3</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="Cl"
                                 id="a1"
                                 x3="-1.493598"
                                 y3="4.02158"
                                 z3="1.306527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.684332"
                                 y3="-1.663093"
                                 z3="-0.939306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.148182"
                                 y3="-1.501415"
                                 z3="0.771119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.251634"
                                 y3="-1.026054"
                                 z3="1.06268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.088316"
                                 y3="-4.273145"
                                 z3="-2.272431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.892629"
                                 y3="0.366081"
                                 z3="-0.764458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.313013"
                                 y3="0.870667"
                                 z3="-0.40328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.775066"
                                 y3="1.262859"
                                 z3="-0.242407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.383929"
                                 y3="-0.036514"
                                 z3="-1.025129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.514238"
                                 y3="2.324222"
                                 z3="-0.847715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.639585"
                                 y3="-1.02748"
                                 z3="-0.213557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.423845"
                                 y3="1.26286"
                                 z3="1.111591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.099063"
                                 y3="2.126196"
                                 z3="-1.107717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.128682"
                                 y3="-2.864369"
                                 z3="-0.327752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.423734"
                                 y3="2.103088"
                                 z3="1.593243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.109501"
                                 y3="2.986217"
                                 z3="-0.63912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.118081"
                                 y3="-2.486118"
                                 z3="0.737038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.223278"
                                 y3="2.96391"
                                 z3="0.711643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.115946"
                                 y3="-1.953233"
                                 z3="0.360065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.463099"
                                 y3="-2.597881"
                                 z3="2.083593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.002227"
                                 y3="-1.522267"
                                 z3="1.344173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.550912"
                                 y3="-3.641659"
                                 z3="-1.427533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.442227"
                                 y3="-2.178278"
                                 z3="3.057973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.669687"
                                 y3="-1.636587"
                                 z3="2.695587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.489841"
                                 y3="-0.389627"
                                 z3="-0.147636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.627185"
                                 y3="-0.763381"
                                 z3="-0.855113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.663672"
                                 y3="0.636595"
                                 z3="-0.600508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.941133"
                                 y3="-0.09767"
                                 z3="-2.039098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.983637"
                                 y3="1.288211"
                                 z3="-1.787712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.120534"
                                 y3="0.926016"
                                 z3="-2.510742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.800043"
                                 y3="0.310554"
                                 z3="-1.853443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.403955"
                                 y3="0.818933"
                                 z3="0.68685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.310486"
                                 y3="-0.028352"
                                 z3="-2.118306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.383977"
                                 y3="0.315138"
                                 z3="-0.75855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.292563"
                                 y3="-1.068133"
                                 z3="-0.680426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.525533"
                                 y3="2.657131"
                                 z3="-0.600599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.808373"
                                 y3="3.002706"
                                 z3="-0.365157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.389069"
                                 y3="2.422744"
                                 z3="-1.931838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.923864"
                                 y3="0.591187"
                                 z3="1.79987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.350444"
                                 y3="2.135658"
                                 z3="-2.162447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.943065"
                                 y3="-3.441454"
                                 z3="0.115801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.145059"
                                 y3="2.087233"
                                 z3="2.638911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.403277"
                                 y3="3.661109"
                                 z3="-1.312364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.383477"
                                 y3="-1.871383"
                                 z3="-0.685781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.434991"
                                 y3="-2.98402"
                                 z3="2.363268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.183597"
                                 y3="-2.263951"
                                 z3="4.106975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.383095"
                                 y3="-1.298812"
                                 z3="3.437142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.247369"
                                 y3="-1.563774"
                                 z3="-0.470905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.786395"
                                 y3="0.915444"
                                 z3="-0.032258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.826331"
                                 y3="-0.385398"
                                 z3="-2.594618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.342578"
                                 y3="2.087285"
                                 z3="-2.141089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.365439"
                                 y3="1.43867"
                                 z3="-3.433498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H22ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.7253999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/25C.Cl.N.3O.22H">
                           <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;25;26;27;28;29;30;1;5;2;3;4;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4936,4.0216,1.3065;1.6843,-1.6631,-.9393;3.1482,-1.5014,.7711;-3.2516,-1.0261,1.0627;.0883,-4.2731,-2.2724;2.8926,.3661,-.7645;4.313,.8707,-.4033;1.7751,1.2629,-.2424;5.3839,-.0365,-1.0251;4.5142,2.3242,-.8477;2.6396,-1.0275,-.2136;1.4238,1.2629,1.1116;1.0991,2.1262,-1.1077;1.1287,-2.8644,-.3278;.4237,2.1031,1.5932;.1095,2.9862,-.6391;.1181,-2.4861,.737;-.2233,2.9639,.7116;-1.1159,-1.9532,.3601;.4631,-2.5979,2.0836;-2.0022,-1.5223,1.3442;.5509,-3.6417,-1.4275;-.4422,-2.1783,3.058;-1.6697,-1.6366,2.6956;-3.4898,-.3896,-.1476;-4.6272,-.7634,-.8551;-2.6637,.6366,-.6005;-4.9411,-.0977,-2.0391;-2.9836,1.2882,-1.7877;-4.1205,.926,-2.5107;2.8,.3106,-1.8534;4.404,.8189,.6868;5.3105,-.0284,-2.1183;6.384,.3151,-.7585;5.2926,-1.0681,-.6804;5.5255,2.6571,-.6006;3.8084,3.0027,-.3652;4.3891,2.4227,-1.9318;1.9239,.5912,1.7999;1.3504,2.1357,-2.1624;1.9431,-3.4415,.1158;.1451,2.0872,2.6389;-.4033,3.6611,-1.3124;-1.3835,-1.8714,-.6858;1.435,-2.984,2.3633;-.1836,-2.264,4.107;-2.3831,-1.2988,3.4371;-5.2474,-1.5638,-.4709;-1.7864,.9154,-.0323;-5.8263,-.3854,-2.5946;-2.3426,2.0873,-2.1411;-4.3654,1.4387,-3.4335;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1730759 0.1299166 0.0988163</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= 818 816 818 818 818 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 800 RedAO= T EigKep= 1.13D-06 NBF= 800</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 795 1.00D-06 EigRej= 8.68D-07 NBFU= 795</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= 818 818 818 818 818 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.35025194e-01 9.62690748e-01 2.22806038e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">17 8 8 8 7 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 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">-0.012543403 -0.002898158 -0.005825917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004759826 -0.005816958 0.011604010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006974419 0.004054893 -0.009936797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007960481 0.004570956 -0.008019097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001691294 0.004277534 0.006769510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001056659 -0.001119627 0.002965642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002078266 -0.001133992 -0.001659687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000408957 0.000414037 0.000813967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004382715 0.001074029 0.001138993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000728819 -0.004629031 -0.000844083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002929386 -0.008990512 0.000366287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003209387 0.002426566 -0.003584179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000427262 -0.001269997 0.004981465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000274236 0.013300341 -0.000194822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000375174 0.001889822 -0.005032321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002824891 -0.002677624 0.003794431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000963691 0.000906814 0.000074253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005140713 0.001571866 0.002807135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001282706 0.000015609 0.005916498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005471051 0.000957061 -0.002149137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006350763 -0.000863081 -0.002401893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001892826 -0.001558197 -0.003162806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001040192 0.000685374 -0.004863437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002975182 0.000854552 -0.004471126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001901146 -0.002198456 0.006714975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002400289 0.004705471 -0.001143161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003116965 -0.004175525 -0.003198093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003017719 0.003051509 0.003398346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001678356 -0.005217946 0.001141126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002095626 -0.002360330 0.004301683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095671 0.001335329 -0.000373912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000352620 0.001481677 -0.000639500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000794101 -0.000456600 0.002010379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001325183 -0.001368145 -0.000774363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000589968 0.002394510 -0.000656679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001630699 -0.001001280 -0.000565292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001539258 0.000120181 -0.000630736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000513153 0.000040157 0.001960641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001201990 0.000870848 0.000475845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000231169 -0.000186489 0.000998876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000156745 -0.002450508 -0.000161679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000752196 0.000044260 -0.000956250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000964731 -0.000344674 0.000095501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000446980 -0.000241346 -0.000706051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001159662 -0.000599195 0.000232556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000415115 0.000177529 -0.001520663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001485963 -0.000245538 0.000461679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000659602 0.000619224 -0.001264001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000116875 0.001181758 -0.000729449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000913988 0.000808418 0.000889767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000406335 -0.001392069 0.000251365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000522406 -0.000635046 0.001300205</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013300341</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003316616</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">-1706.93986103750</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.93986643430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005396798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.93986631546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000118836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.93986651060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.93986651515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.93986651604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.93986651645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.93986651676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.93986651680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1706.93986652</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">1.700566613320e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.009363309913e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.636453732802e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1414184131 LenY=  1413494401</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">PT300587.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-10T10:15:18.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.075232 0.234111 -0.136136 0.040531 -0.253487 0.473343 0.151088 0.923158 -0.606299 -0.594709 -0.988579 -0.659326 -0.350137 -0.015264 -0.728705 -0.604835 1.289550 0.959543 0.368472 -0.521426 -1.124882 -0.257832 -0.105862 -0.220670 -0.590826 0.025359 0.894392 -0.176945 -0.372849 -0.378507 0.172173 0.155783 0.139590 0.144419 0.154122 0.145553 0.156461 0.139894 0.132807 0.122327 0.208371 0.141244 0.144098 0.169810 0.127289 0.132127 0.133198 0.129244 0.222670 0.130499 0.125154 0.125666</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="110">-101.56304 -19.19852 -19.17554 -19.14077 -14.33167 -10.32859 -10.29865 -10.25670 -10.25313 -10.24540 -10.22632 -10.21465 -10.21413 -10.21201 -10.20436 -10.20344 -10.20272 -10.20049 -10.19689 -10.19575 -10.19526 -10.19318 -10.19289 -10.18709 -10.18680 -10.18391 -10.18376 -10.18195 -10.17018 -10.16905 -9.47774 -7.24232 -7.23256 -7.23221 -1.13956 -1.09577 -1.05451 -0.93025 -0.91100 -0.88863 -0.87030 -0.86690 -0.83479 -0.81943 -0.78059 -0.77915 -0.77375 -0.76261 -0.75772 -0.74067 -0.71482 -0.69667 -0.65865 -0.64514 -0.64068 -0.62557 -0.61954 -0.61200 -0.60213 -0.57836 -0.56689 -0.56342 -0.53584 -0.53184 -0.52596 -0.50641 -0.50171 -0.49554 -0.49088 -0.48645 -0.48427 -0.47854 -0.46761 -0.46048 -0.45620 -0.45437 -0.45258 -0.44048 -0.43707 -0.42753 -0.41883 -0.41656 -0.41400 -0.40917 -0.40161 -0.39802 -0.39440 -0.38709 -0.38466 -0.38042 -0.37936 -0.37715 -0.37212 -0.36584 -0.36166 -0.35737 -0.35523 -0.34935 -0.34821 -0.34491 -0.33954 -0.33505 -0.32624 -0.30741 -0.28499 -0.27956 -0.26989 -0.26637 -0.26117 -0.23869</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="685">-0.05280 -0.04646 -0.04302 -0.03216 -0.02306 -0.02114 -0.01333 -0.01110 -0.00005 0.00082 0.00348 0.00438 0.00748 0.01242 0.01724 0.01949 0.02375 0.02521 0.02961 0.03394 0.03727 0.04276 0.04483 0.04687 0.04888 0.05144 0.05596 0.05979 0.06342 0.06715 0.07011 0.07324 0.07460 0.07600 0.08044 0.08260 0.08587 0.09050 0.09383 0.09552 0.10096 0.10197 0.10479 0.10529 0.10915 0.11047 0.11179 0.11555 0.11837 0.11927 0.12202 0.12360 0.12585 0.12924 0.13154 0.13385 0.13480 0.13725 0.14122 0.14413 0.14479 0.14819 0.15111 0.15355 0.15484 0.15833 0.16111 0.16192 0.16586 0.16827 0.17027 0.17274 0.17359 0.17546 0.17690 0.17808 0.18515 0.18722 0.18885 0.19018 0.19130 0.19377 0.19504 0.19805 0.19998 0.20155 0.20318 0.20590 0.20757 0.20857 0.21064 0.21513 0.21700 0.21750 0.21845 0.22067 0.22469 0.22580 0.22999 0.23160 0.23345 0.23677 0.23748 0.23871 0.24190 0.24304 0.24464 0.24603 0.24921 0.25197 0.25266 0.25578 0.25690 0.26052 0.26212 0.26385 0.26507 0.26597 0.26803 0.26922 0.27233 0.27467 0.27604 0.27843 0.28035 0.28314 0.28379 0.28893 0.29158 0.29195 0.29760 0.29930 0.30108 0.30527 0.30808 0.30973 0.31053 0.31403 0.31704 0.31755 0.32394 0.32545 0.32937 0.33428 0.33520 0.33754 0.34150 0.34375 0.34481 0.34682 0.35061 0.35334 0.36142 0.36341 0.36701 0.36962 0.37878 0.38142 0.38762 0.39411 0.39781 0.40003 0.40126 0.40987 0.41370 0.41707 0.42094 0.42600 0.43610 0.44328 0.44828 0.45346 0.46277 0.46452 0.46823 0.47130 0.48655 0.48851 0.49860 0.50064 0.51142 0.51510 0.52287 0.52462 0.52964 0.53195 0.53383 0.54062 0.54071 0.54611 0.55372 0.56117 0.56409 0.56764 0.56852 0.57196 0.58035 0.58233 0.58500 0.58638 0.59609 0.59774 0.60250 0.60679 0.61640 0.61940 0.62440 0.62987 0.63170 0.63864 0.64068 0.64349 0.65102 0.65183 0.65502 0.66241 0.66487 0.66831 0.67018 0.67336 0.67575 0.67904 0.68380 0.68785 0.69085 0.69459 0.69928 0.70067 0.70335 0.70434 0.70870 0.71104 0.71388 0.71810 0.71825 0.72281 0.72889 0.73073 0.73642 0.73721 0.73828 0.74168 0.74595 0.74796 0.75227 0.75799 0.76258 0.76594 0.76722 0.77184 0.78070 0.78531 0.78666 0.79193 0.79841 0.80111 0.80749 0.81051 0.81387 0.81943 0.82571 0.83084 0.83168 0.83300 0.84281 0.84777 0.85214 0.85936 0.86160 0.87100 0.87358 0.87883 0.88609 0.88981 0.89173 0.89532 0.91089 0.91283 0.92056 0.92298 0.92941 0.93321 0.93831 0.94335 0.94918 0.95044 0.95556 0.96487 0.96949 0.97455 0.98048 0.98199 0.99066 0.99527 0.99923 1.00457 1.01385 1.01842 1.02607 1.03526 1.04088 1.04266 1.04606 1.04821 1.05585 1.05960 1.06939 1.07546 1.08068 1.08399 1.09055 1.09778 1.10237 1.10603 1.10971 1.12007 1.12728 1.13021 1.14036 1.14661 1.15475 1.15915 1.17082 1.17289 1.18779 1.19073 1.20293 1.20982 1.22346 1.22698 1.24328 1.24742 1.28513 1.28900 1.29543 1.30285 1.31412 1.32068 1.32533 1.33090 1.33854 1.34505 1.34883 1.35515 1.37091 1.37681 1.38798 1.41318 1.42588 1.43546 1.44035 1.45069 1.45562 1.46657 1.47502 1.48050 1.49370 1.50058 1.50289 1.51007 1.51914 1.52064 1.52318 1.52697 1.53456 1.54299 1.54798 1.55449 1.56100 1.56279 1.56534 1.56824 1.57232 1.57527 1.58359 1.58824 1.58972 1.59913 1.60285 1.60421 1.60771 1.61814 1.62250 1.62820 1.63572 1.63950 1.65557 1.65876 1.66181 1.66786 1.67075 1.67630 1.67899 1.68685 1.69856 1.70142 1.71049 1.71342 1.72217 1.73247 1.73830 1.74355 1.74789 1.76004 1.76449 1.77101 1.77626 1.77983 1.78368 1.78694 1.80145 1.81107 1.82055 1.82699 1.83120 1.83566 1.84154 1.85304 1.85888 1.87890 1.89031 1.89301 1.90107 1.90866 1.91512 1.91798 1.92443 1.92989 1.93359 1.93561 1.94979 1.95287 1.95366 1.95997 1.96503 1.97054 1.97391 1.97938 1.98109 1.99075 2.00115 2.00567 2.01343 2.01868 2.02242 2.03170 2.03414 2.03842 2.05040 2.05766 2.06676 2.08029 2.08502 2.09115 2.09484 2.09660 2.10082 2.10905 2.12080 2.12637 2.13522 2.14322 2.15916 2.16824 2.19136 2.20462 2.21655 2.22050 2.23547 2.25474 2.26361 2.26902 2.27585 2.27944 2.28824 2.32565 2.33028 2.33804 2.34500 2.35236 2.35551 2.39406 2.39634 2.40394 2.40774 2.41615 2.42389 2.42876 2.44262 2.44851 2.46267 2.46787 2.48915 2.49417 2.49750 2.50635 2.51330 2.53701 2.54336 2.55665 2.57161 2.58097 2.58229 2.59057 2.61255 2.62127 2.62786 2.63796 2.64822 2.65228 2.66383 2.67582 2.67827 2.68655 2.69996 2.70211 2.71338 2.72087 2.72964 2.73119 2.73561 2.74153 2.74531 2.75025 2.75513 2.76589 2.76829 2.77625 2.77858 2.78417 2.78620 2.79287 2.79649 2.80253 2.81312 2.81638 2.82235 2.83097 2.83871 2.84086 2.84901 2.85683 2.86651 2.86880 2.87337 2.88317 2.89494 2.90071 2.90501 2.90663 2.92065 2.92923 2.93298 2.94232 2.94490 2.95547 2.96254 2.97228 2.97673 2.98190 2.98789 2.99651 3.00994 3.03103 3.03889 3.06301 3.06746 3.08385 3.09182 3.09967 3.10948 3.12460 3.13572 3.14028 3.15433 3.16893 3.17103 3.17976 3.19732 3.20888 3.21816 3.22557 3.23114 3.24626 3.26592 3.28629 3.32186 3.33515 3.35182 3.36786 3.38521 3.39079 3.40300 3.42145 3.44801 3.47163 3.51678 3.52681 3.53461 3.53790 3.54537 3.59164 3.61534 3.61930 3.65255 3.67036 3.69262 3.70839 3.71009 3.72608 3.77984 3.80383 3.82010 3.83300 3.83824 3.89361 3.96350 3.99227 3.99893 4.01208 4.01563 4.01913 4.03260 4.07328 4.10148 4.13973 4.14334 4.14813 4.15151 4.16586 4.17660 4.18096 4.20104 4.25120 4.28596 4.29404 4.33815 4.36897 4.63128 4.82940 4.84002 4.84832 5.14029 5.15343 5.15753 5.29150 5.41763 5.44661 5.63755 5.89639 5.90280 9.81648 23.59399 23.61046 23.62992 23.76977 23.82114 23.84728 23.91222 23.93102 23.94185 23.95429 23.96247 23.97397 23.97623 23.98452 23.99444 24.04633 24.06410 24.07493 24.08481 24.08593 24.09797 24.16446 24.17441 24.19361 24.35460 26.00244 26.18473 26.79610 35.87840 49.93247 49.98270 50.02192 215.81650</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.099269 0.216450 -0.130858 0.037673 -0.250029 0.473893 0.118621 0.952319 -0.601276 -0.586274 -1.039882 -0.679640 -0.326764 0.044488 -0.734947 -0.573067 1.236232 0.877414 0.360317 -0.419321 -1.223911 -0.245304 -0.132520 -0.145126 -0.557829 -0.078490 1.427659 -0.193247 -0.684342 -0.508506 0.172924 0.156695 0.140415 0.146082 0.153066 0.147192 0.157136 0.140437 0.135872 0.123826 0.206977 0.145682 0.147523 0.167972 0.129211 0.133774 0.135540 0.131472 0.205324 0.131955 0.132051 0.125873</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">7.15365545e-01 9.52434531e-01 3.30781440e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8183 2.4208 0.8408</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1422</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-177.6634 -200.8486 -179.1751</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3106 1.3347 -18.0427</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.2323 -14.9529 6.7206 2.3106 1.3347 -18.0427</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.5423 52.3829 50.9612 24.1542 -5.5441 -45.2594 -11.0618 42.2213 38.6389 7.1088</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8149.8785 -5987.7686 -2387.8520 142.5638 112.5859 -143.3524 -289.8452 -5.2442 -161.9969 -2330.6436 -1746.7084 -1466.1511 28.6217 8.1636 -40.7211</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="685">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="685">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="110">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="110">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">18 11 14 11 21 25 22 7 8 11 31 9 10 32 12 13 33 34 35 36 37 38 15 39 16 40 17 22 41 18 42 18 43 19 20 21 44 23 45 24 24 46 47 26 27 28 48 29 49 30 50 30 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.7568 1.3577 1.458 1.2054 1.3735 1.388 1.1518 1.55 1.525 1.5197 1.0943 1.5351 1.5332 1.0951 1.3988 1.3968 1.0957 1.0931 1.0915 1.093 1.0915 1.0958 1.3922 1.0839 1.3923 1.0843 1.516 1.4654 1.0922 1.3917 1.0823 1.3913 1.0824 1.396 1.3945 1.3927 1.0826 1.3947 1.0825 1.3964 1.3898 1.0838 1.083 1.3906 1.3931 1.3941 1.083 1.3916 1.0818 1.3942 1.084 1.3952 1.0837 1.0836</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">11 21 7 7 7 8 8 11 6 6 6 9 9 10 6 6 12 7 7 7 33 33 34 7 7 7 36 36 37 2 2 3 8 8 15 8 8 16 2 2 2 17 17 22 12 12 18 13 13 18 14 14 19 1 1 15 17 17 21 17 17 23 4 4 19 20 20 24 21 21 23 4 4 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 4 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">14 25 8 11 31 11 31 31 9 10 32 10 32 32 12 13 13 33 34 35 34 35 35 36 37 38 37 38 38 3 6 6 15 39 39 16 40 40 17 22 41 22 41 41 18 42 42 18 43 43 19 20 20 15 16 16 21 44 44 23 45 45 19 24 24 24 46 46 23 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 29 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">115.4458 120.0308 113.5991 111.5077 109.0218 107.0445 107.9683 107.4646 110.6407 111.1824 107.0178 110.5648 108.5049 108.8097 121.0214 120.4006 118.5631 110.6709 110.4468 111.8519 107.5929 108.4522 107.6751 110.1606 112.1024 110.9182 108.0025 107.5777 107.9169 123.3326 110.6515 125.9041 121.0147 119.9218 119.0578 121.1488 119.7213 119.1285 110.0652 105.8122 108.7534 113.368 110.0992 108.5714 119.2171 120.6901 120.092 119.1336 120.8303 120.0347 119.66 119.5569 120.6658 119.6075 119.4752 120.9117 119.3293 120.5412 120.1293 119.3337 120.011 120.6375 123.0827 116.3941 120.4614 120.5588 119.8364 119.601 119.6428 118.7013 121.6558 117.435 121.2945 121.1737 119.2036 119.1117 121.6846 119.0728 120.0027 120.9244 120.3561 119.4982 120.1449 120.5265 119.1744 120.2973 119.665 120.1596 120.1753</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.728</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.4666</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">14 14 11 11 11 25 25 21 21 8 8 8 11 11 11 31 31 31 7 7 11 11 31 31 7 7 8 8 31 31 6 6 6 10 10 10 32 32 32 6 6 6 9 9 9 32 32 32 6 6 13 13 6 6 12 12 8 8 39 39 8 8 40 40 2 2 22 22 41 41 12 12 42 42 13 13 43 43 14 14 20 20 14 14 19 19 17 17 44 44 17 17 45 45 4 4 19 19 20 20 46 46 4 4 27 27 4 4 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">2 2 2 2 2 4 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">11 11 14 14 14 21 21 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">3 6 17 22 41 19 24 26 27 9 10 32 9 10 32 9 10 32 12 13 12 13 12 13 2 3 2 3 2 3 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 39 15 39 16 40 16 40 18 42 18 42 18 43 18 43 19 20 19 20 19 20 1 16 1 16 1 15 1 15 21 44 21 44 23 45 23 45 4 24 4 24 24 46 24 46 23 47 23 47 21 47 21 47 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 29 52 29 52 28 52 28 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">10.4638 -165.8939 78.3938 -158.7648 -42.2952 -28.3799 154.4704 132.6473 -50.8908 -176.893 -53.6265 65.0741 62.0453 -174.6882 -55.9876 -56.4486 66.8179 -174.4815 -75.1111 103.4652 48.4208 -133.0028 163.8519 -17.5717 -155.5361 28.2209 79.6524 -96.5905 -36.1145 147.6425 61.6388 -179.3203 -59.4109 -61.9843 57.0566 176.966 178.7595 -62.1995 57.7099 -179.0359 60.6695 -60.0404 -55.726 -176.0205 63.2696 63.3457 -56.9489 -177.6588 178.5633 -2.312 -0.0387 179.086 -177.6613 1.9006 0.9496 -179.4885 -0.673 178.995 -179.8051 -0.1372 -1.1262 179.3011 179.3094 -0.2634 71.3762 -104.7127 -46.9073 137.0038 -168.7476 15.1635 179.6277 0.4959 -0.0423 -179.1741 -178.7425 0.3904 0.8337 179.9666 -175.5868 4.2229 0.4579 -179.7324 176.4306 -2.0465 0.3819 -178.0952 -177.8543 -0.8164 2.3352 179.3731 -0.8769 179.832 177.5904 -1.7006 177.5603 -2.3462 0.3309 -179.5756 0.5248 -179.5716 179.8175 -0.2789 176.5585 -3.3525 0.0921 -179.8188 -176.7877 3.3395 -0.4581 179.6691 0.3077 179.9743 -179.7837 -0.1171 0.4289 179.9491 -179.6995 -0.1793 -0.335 179.7551 -179.9994 0.0907 -0.038 179.8719 -179.5528 0.3571</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00107 0.00221 0.00281 0.00325 0.00456 0.00536 0.00639 0.01191 0.01330 0.01545 0.01668 0.01706 0.01724 0.01734 0.01763 0.01798 0.01840 0.02002 0.02029 0.02130 0.02239 0.02250 0.02351 0.02370 0.02439 0.02511 0.02542 0.02572 0.02681 0.02746 0.02823 0.02912 0.02947 0.02993 0.03100 0.03244 0.03709 0.04090 0.04295 0.04410 0.04514 0.04603 0.04621 0.04739 0.04880 0.05175 0.05556 0.05714 0.06875 0.07753 0.09042 0.09756 0.10777 0.10870 0.11124 0.11300 0.11383 0.11545 0.11650 0.11840 0.11973 0.11984 0.12105 0.12189 0.12407 0.12418 0.12549 0.12794 0.13493 0.13820 0.14352 0.15194 0.16074 0.16413 0.17183 0.17717 0.17788 0.18171 0.18293 0.18361 0.18622 0.18862 0.18957 0.19399 0.19560 0.19621 0.19948 0.20298 0.20900 0.21680 0.21997 0.22483 0.22597 0.24436 0.25587 0.26600 0.27342 0.28672 0.29092 0.29531 0.29898 0.30502 0.30706 0.31692 0.32754 0.32855 0.32895 0.32916 0.33068 0.33238 0.33376 0.33420 0.33568 0.34216 0.34309 0.34682 0.35491 0.35515 0.35559 0.35684 0.35796 0.35864 0.35974 0.35998 0.36062 0.36104 0.36159 0.36181 0.36443 0.36489 0.39193 0.41153 0.41208 0.41755 0.42199 0.43504 0.46227 0.46301 0.46349 0.46388 0.46736 0.46760 0.47927 0.49186 0.50594 0.51030 0.52757 0.86017 1.09023 1.25527</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 72.44 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00027451 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="271">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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</array>
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                  <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>
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                        <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>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.382459e-09</scalar>
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                  </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>
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">18 11 14 11 21 25 22 7 8 11 31 9 10 32 12 13 33 34 35 36 37 38 15 39 16 40 17 22 41 18 42 18 43 19 20 21 44 23 45 24 24 46 47 26 27 28 48 29 49 30 50 30 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.7568 1.3577 1.458 1.2054 1.3735 1.388 1.1518 1.55 1.525 1.5197 1.0943 1.5351 1.5332 1.0951 1.3988 1.3968 1.0957 1.0931 1.0915 1.093 1.0915 1.0958 1.3922 1.0839 1.3923 1.0843 1.516 1.4654 1.0922 1.3917 1.0823 1.3913 1.0824 1.396 1.3945 1.3927 1.0826 1.3947 1.0825 1.3964 1.3898 1.0838 1.083 1.3906 1.3931 1.3941 1.083 1.3916 1.0818 1.3942 1.084 1.3952 1.0837 1.0836</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">11 21 7 7 7 8 8 11 6 6 6 9 9 10 6 6 12 7 7 7 33 33 34 7 7 7 36 36 37 2 2 3 8 8 15 8 8 16 2 2 2 17 17 22 12 12 18 13 13 18 14 14 19 1 1 15 17 17 21 17 17 23 4 4 19 20 20 24 21 21 23 4 4 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 4 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">14 25 8 11 31 11 31 31 9 10 32 10 32 32 12 13 13 33 34 35 34 35 35 36 37 38 37 38 38 3 6 6 15 39 39 16 40 40 17 22 41 22 41 41 18 42 42 18 43 43 19 20 20 15 16 16 21 44 44 23 45 45 19 24 24 24 46 46 23 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 29 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">115.4458 120.0308 113.5991 111.5077 109.0218 107.0445 107.9683 107.4646 110.6407 111.1824 107.0178 110.5648 108.5049 108.8097 121.0214 120.4006 118.5631 110.6709 110.4468 111.8519 107.5929 108.4522 107.6751 110.1606 112.1024 110.9182 108.0025 107.5777 107.9169 123.3326 110.6515 125.9041 121.0147 119.9218 119.0578 121.1488 119.7213 119.1285 110.0652 105.8122 108.7534 113.368 110.0992 108.5714 119.2171 120.6901 120.092 119.1336 120.8303 120.0347 119.66 119.5569 120.6658 119.6075 119.4752 120.9117 119.3293 120.5412 120.1293 119.3337 120.011 120.6375 123.0827 116.3941 120.4614 120.5588 119.8364 119.601 119.6428 118.7013 121.6558 117.435 121.2945 121.1737 119.2036 119.1117 121.6846 119.0728 120.0027 120.9244 120.3561 119.4982 120.1449 120.5265 119.1744 120.2973 119.665 120.1596 120.1753</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.728</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">14 14 11 11 11 25 25 21 21 8 8 8 11 11 11 31 31 31 7 7 11 11 31 31 7 7 8 8 31 31 6 6 6 10 10 10 32 32 32 6 6 6 9 9 9 32 32 32 6 6 13 13 6 6 12 12 8 8 39 39 8 8 40 40 2 2 22 22 41 41 12 12 42 42 13 13 43 43 14 14 20 20 14 14 19 19 17 17 44 44 17 17 45 45 4 4 19 19 20 20 46 46 4 4 27 27 4 4 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">2 2 2 2 2 4 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">11 11 14 14 14 21 21 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">3 6 17 22 41 19 24 26 27 9 10 32 9 10 32 9 10 32 12 13 12 13 12 13 2 3 2 3 2 3 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 39 15 39 16 40 16 40 18 42 18 42 18 43 18 43 19 20 19 20 19 20 1 16 1 16 1 15 1 15 21 44 21 44 23 45 23 45 4 24 4 24 24 46 24 46 23 47 23 47 21 47 21 47 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 29 52 29 52 28 52 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">10.4638 -165.8939 78.3938 -158.7648 -42.2952 -28.3799 154.4704 132.6473 -50.8908 -176.893 -53.6265 65.0741 62.0453 -174.6882 -55.9876 -56.4486 66.8179 -174.4815 -75.1111 103.4652 48.4208 -133.0028 163.8519 -17.5717 -155.5361 28.2209 79.6524 -96.5905 -36.1145 147.6425 61.6388 -179.3203 -59.4109 -61.9843 57.0566 176.966 178.7595 -62.1995 57.7099 -179.0359 60.6695 -60.0404 -55.726 -176.0205 63.2696 63.3457 -56.9489 -177.6588 178.5633 -2.312 -0.0387 179.086 -177.6613 1.9006 0.9496 -179.4885 -0.673 178.995 -179.8051 -0.1372 -1.1262 179.3011 179.3094 -0.2634 71.3762 -104.7127 -46.9073 137.0038 -168.7476 15.1635 179.6277 0.4959 -0.0423 -179.1741 -178.7425 0.3904 0.8337 179.9666 -175.5868 4.2229 0.4579 -179.7324 176.4306 -2.0465 0.3819 -178.0952 -177.8543 -0.8164 2.3352 179.3731 -0.8769 179.832 177.5904 -1.7006 177.5603 -2.3462 0.3309 -179.5756 0.5248 -179.5716 179.8175 -0.2789 176.5585 -3.3525 0.0921 -179.8188 -176.7877 3.3395 -0.4581 179.6691 0.3077 179.9743 -179.7837 -0.1171 0.4289 179.9491 -179.6995 -0.1793 -0.335 179.7551 -179.9994 0.0907 -0.038 179.8719 -179.5528</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.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">830</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">800</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">800</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1273</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">830</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">110</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3049.7389975363</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0661110469</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22ClNO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1730759 0.1299166 0.0988163</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= 800 RedAO= T EigKep= 1.13D-06 NBF= 800</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 795 1.00D-06 EigRej= 8.68D-07 NBFU= 795</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= 818 818 818 818 818 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.93986651641</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.93986651653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</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">-1706.93986652</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.700566614385e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.009363310347e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.636453736075e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1414184131 LenY=  1413494401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">16085 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 1415577600 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 770000000 NMat= 156 IRICut= 390 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 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 75.63% of shell-pairs survive, threshold= 0.20 IRatSp=76.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 7.54D-14 1.00D-09 XBig12= 3.70D+02 5.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 7.54D-14 1.00D-09 XBig12= 1.13D+02 2.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 7.54D-14 1.00D-09 XBig12= 1.74D+00 7.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 7.54D-14 1.00D-09 XBig12= 9.68D-03 6.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 4 Test12= 7.54D-14 1.00D-09 XBig12= 2.72D-05 3.64D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">145 vectors produced by pass 5 Test12= 7.54D-14 1.00D-09 XBig12= 4.34D-08 1.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 6 Test12= 7.54D-14 1.00D-09 XBig12= 5.72D-11 4.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 7.54D-14 1.00D-09 XBig12= 7.34D-14 1.58D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 987 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 306.85 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">340.662 -26.596 283.739 10.394 -8.773 296.157</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">492.895 -48.310 422.017 24.295 -20.413 529.548</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">PT198813.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-11T00:20:36.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-101.56304 -19.19852 -19.17554 -19.14077 -14.33167 -10.32859 -10.29865 -10.25670 -10.25313 -10.24540 -10.22632 -10.21465 -10.21413 -10.21201 -10.20436 -10.20344 -10.20272 -10.20049 -10.19689 -10.19575 -10.19526 -10.19318 -10.19289 -10.18709 -10.18680 -10.18391 -10.18376 -10.18195 -10.17018 -10.16905 -9.47774 -7.24232 -7.23256 -7.23221 -1.13956 -1.09577 -1.05451 -0.93025 -0.91100 -0.88863 -0.87030 -0.86690 -0.83479 -0.81943 -0.78059 -0.77915 -0.77375 -0.76261 -0.75772 -0.74067 -0.71482 -0.69667 -0.65865 -0.64514 -0.64068 -0.62557 -0.61954 -0.61200 -0.60213 -0.57836 -0.56689 -0.56342 -0.53584 -0.53184 -0.52596 -0.50641 -0.50171 -0.49554 -0.49088 -0.48645 -0.48427 -0.47854 -0.46761 -0.46048 -0.45620 -0.45437 -0.45258 -0.44048 -0.43707 -0.42753 -0.41883 -0.41656 -0.41400 -0.40917 -0.40161 -0.39802 -0.39440 -0.38709 -0.38466 -0.38042 -0.37936 -0.37715 -0.37212 -0.36584 -0.36166 -0.35737 -0.35523 -0.34935 -0.34821 -0.34491 -0.33954 -0.33505 -0.32624 -0.30741 -0.28499 -0.27956 -0.26989 -0.26637 -0.26117 -0.23869</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="685">-0.05280 -0.04646 -0.04302 -0.03216 -0.02306 -0.02114 -0.01333 -0.01110 -0.00005 0.00082 0.00348 0.00438 0.00748 0.01242 0.01724 0.01949 0.02375 0.02521 0.02961 0.03394 0.03727 0.04276 0.04483 0.04687 0.04888 0.05144 0.05596 0.05979 0.06342 0.06715 0.07011 0.07324 0.07460 0.07600 0.08044 0.08260 0.08587 0.09050 0.09383 0.09552 0.10096 0.10197 0.10479 0.10529 0.10915 0.11047 0.11179 0.11555 0.11837 0.11927 0.12202 0.12360 0.12585 0.12924 0.13154 0.13385 0.13480 0.13725 0.14122 0.14413 0.14479 0.14819 0.15111 0.15355 0.15484 0.15833 0.16111 0.16192 0.16586 0.16827 0.17027 0.17274 0.17359 0.17546 0.17690 0.17808 0.18515 0.18722 0.18885 0.19018 0.19130 0.19377 0.19504 0.19805 0.19998 0.20155 0.20318 0.20590 0.20757 0.20857 0.21064 0.21513 0.21700 0.21750 0.21845 0.22067 0.22469 0.22580 0.22999 0.23160 0.23345 0.23677 0.23748 0.23871 0.24190 0.24304 0.24464 0.24603 0.24921 0.25197 0.25266 0.25578 0.25690 0.26052 0.26212 0.26385 0.26507 0.26597 0.26803 0.26922 0.27233 0.27467 0.27604 0.27843 0.28035 0.28314 0.28379 0.28893 0.29158 0.29195 0.29760 0.29930 0.30108 0.30527 0.30808 0.30973 0.31053 0.31403 0.31704 0.31755 0.32394 0.32545 0.32937 0.33428 0.33520 0.33754 0.34150 0.34375 0.34481 0.34682 0.35061 0.35334 0.36142 0.36341 0.36701 0.36962 0.37878 0.38142 0.38762 0.39411 0.39781 0.40003 0.40126 0.40987 0.41370 0.41707 0.42094 0.42600 0.43610 0.44328 0.44828 0.45346 0.46277 0.46452 0.46823 0.47130 0.48655 0.48851 0.49860 0.50064 0.51142 0.51510 0.52287 0.52462 0.52964 0.53195 0.53383 0.54062 0.54071 0.54611 0.55372 0.56117 0.56409 0.56764 0.56852 0.57196 0.58035 0.58233 0.58500 0.58638 0.59609 0.59774 0.60250 0.60679 0.61640 0.61940 0.62440 0.62987 0.63170 0.63864 0.64068 0.64349 0.65102 0.65183 0.65502 0.66241 0.66487 0.66831 0.67018 0.67336 0.67575 0.67904 0.68380 0.68785 0.69085 0.69459 0.69928 0.70067 0.70335 0.70434 0.70870 0.71104 0.71388 0.71810 0.71825 0.72281 0.72889 0.73073 0.73642 0.73721 0.73828 0.74168 0.74595 0.74796 0.75227 0.75799 0.76258 0.76594 0.76722 0.77184 0.78070 0.78531 0.78666 0.79193 0.79841 0.80111 0.80749 0.81051 0.81387 0.81943 0.82571 0.83084 0.83168 0.83300 0.84281 0.84777 0.85214 0.85936 0.86160 0.87100 0.87358 0.87883 0.88609 0.88981 0.89173 0.89532 0.91089 0.91283 0.92056 0.92298 0.92941 0.93321 0.93831 0.94335 0.94918 0.95044 0.95556 0.96487 0.96949 0.97455 0.98048 0.98199 0.99066 0.99527 0.99923 1.00457 1.01385 1.01842 1.02607 1.03526 1.04088 1.04266 1.04606 1.04821 1.05585 1.05960 1.06939 1.07546 1.08068 1.08399 1.09055 1.09778 1.10237 1.10603 1.10971 1.12007 1.12728 1.13021 1.14036 1.14661 1.15475 1.15915 1.17082 1.17289 1.18779 1.19073 1.20293 1.20982 1.22346 1.22698 1.24328 1.24742 1.28513 1.28900 1.29543 1.30285 1.31412 1.32068 1.32533 1.33090 1.33854 1.34505 1.34883 1.35515 1.37091 1.37681 1.38798 1.41318 1.42588 1.43546 1.44035 1.45069 1.45562 1.46657 1.47502 1.48050 1.49370 1.50058 1.50289 1.51007 1.51914 1.52064 1.52318 1.52697 1.53456 1.54299 1.54798 1.55449 1.56100 1.56279 1.56534 1.56824 1.57232 1.57527 1.58359 1.58824 1.58972 1.59913 1.60285 1.60421 1.60771 1.61814 1.62250 1.62820 1.63572 1.63950 1.65557 1.65876 1.66181 1.66786 1.67075 1.67630 1.67899 1.68685 1.69856 1.70142 1.71049 1.71342 1.72217 1.73247 1.73830 1.74355 1.74789 1.76004 1.76449 1.77101 1.77626 1.77983 1.78368 1.78694 1.80145 1.81107 1.82055 1.82699 1.83120 1.83566 1.84154 1.85304 1.85888 1.87890 1.89031 1.89301 1.90107 1.90866 1.91512 1.91798 1.92443 1.92989 1.93359 1.93561 1.94979 1.95287 1.95366 1.95997 1.96503 1.97054 1.97391 1.97938 1.98109 1.99075 2.00115 2.00567 2.01343 2.01868 2.02242 2.03170 2.03414 2.03842 2.05040 2.05766 2.06676 2.08029 2.08502 2.09115 2.09484 2.09660 2.10082 2.10905 2.12080 2.12637 2.13522 2.14322 2.15916 2.16824 2.19136 2.20462 2.21655 2.22050 2.23547 2.25474 2.26361 2.26902 2.27585 2.27944 2.28824 2.32565 2.33028 2.33804 2.34500 2.35236 2.35551 2.39406 2.39634 2.40394 2.40774 2.41615 2.42389 2.42876 2.44262 2.44851 2.46267 2.46787 2.48915 2.49417 2.49750 2.50635 2.51330 2.53701 2.54336 2.55665 2.57161 2.58097 2.58229 2.59057 2.61255 2.62127 2.62786 2.63796 2.64822 2.65228 2.66383 2.67582 2.67827 2.68655 2.69996 2.70211 2.71338 2.72087 2.72964 2.73119 2.73561 2.74153 2.74531 2.75025 2.75513 2.76589 2.76829 2.77625 2.77858 2.78417 2.78620 2.79287 2.79649 2.80253 2.81312 2.81638 2.82235 2.83097 2.83871 2.84086 2.84901 2.85683 2.86651 2.86880 2.87337 2.88317 2.89494 2.90071 2.90501 2.90663 2.92065 2.92923 2.93298 2.94232 2.94490 2.95547 2.96254 2.97228 2.97673 2.98190 2.98789 2.99651 3.00994 3.03103 3.03889 3.06301 3.06746 3.08385 3.09182 3.09967 3.10948 3.12460 3.13572 3.14028 3.15433 3.16893 3.17103 3.17976 3.19732 3.20888 3.21816 3.22557 3.23114 3.24626 3.26592 3.28629 3.32186 3.33515 3.35182 3.36786 3.38521 3.39079 3.40300 3.42145 3.44801 3.47163 3.51678 3.52681 3.53461 3.53790 3.54537 3.59164 3.61534 3.61930 3.65255 3.67036 3.69262 3.70839 3.71009 3.72608 3.77984 3.80383 3.82010 3.83300 3.83824 3.89361 3.96350 3.99227 3.99893 4.01208 4.01563 4.01913 4.03260 4.07328 4.10148 4.13973 4.14334 4.14813 4.15151 4.16586 4.17660 4.18096 4.20104 4.25120 4.28596 4.29404 4.33815 4.36897 4.63128 4.82940 4.84002 4.84832 5.14029 5.15343 5.15753 5.29150 5.41763 5.44661 5.63755 5.89639 5.90280 9.81648 23.59399 23.61046 23.62992 23.76977 23.82114 23.84728 23.91222 23.93102 23.94185 23.95429 23.96247 23.97397 23.97623 23.98452 23.99444 24.04633 24.06410 24.07493 24.08481 24.08593 24.09797 24.16446 24.17441 24.19361 24.35460 26.00244 26.18473 26.79610 35.87840 49.93247 49.98270 50.02192 215.81650</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">0.099269 0.216450 -0.130858 0.037673 -0.250029 0.473893 0.118621 0.952319 -0.601276 -0.586274 -1.039882 -0.679640 -0.326764 0.044488 -0.734947 -0.573067 1.236232 0.877414 0.360317 -0.419321 -1.223910 -0.245304 -0.132520 -0.145127 -0.557829 -0.078490 1.427659 -0.193247 -0.684342 -0.508506 0.172924 0.156695 0.140415 0.146082 0.153066 0.147192 0.157136 0.140437 0.135872 0.123826 0.206977 0.145682 0.147523 0.167972 0.129211 0.133774 0.135540 0.131472 0.205324 0.131955 0.132051 0.125873</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.099269 0.216450 -0.130858 0.037673 -0.250029 0.646817 0.275316 0.952319 -0.161713 -0.141509 -1.039882 -0.543768 -0.202938 0.251465 -0.589264 -0.425545 1.236232 0.877414 0.528289 -0.290110 -1.223910 -0.245304 0.001254 -0.009587 -0.557829 0.052982 1.632983 -0.061292 -0.552291 -0.382633</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">7.15365991e-01 9.52434516e-01 3.30780362e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.40661701e+02 -2.65959903e+01 2.83739299e+02 1.03938423e+01 -8.77283465e+00 2.96156894e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0018 -0.0015 0.0005 0.7463 1.3719 2.9467 11.2904 16.3332 22.9193</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.065</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.454</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.935</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.784</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.424</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.888</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.420</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.882</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.416</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.876</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.792</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.403</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.856</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.362</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.798</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.328</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.752</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.826</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.320</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.742</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.852</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.257</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.666</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">39</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.892</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.167</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.571</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">40</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.921</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.106</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.513</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">41</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.069</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.481</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">42</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.011</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.433</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.187823e+29</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">28.273748</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">65.102711</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.302461e+13</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">12.480670</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">28.737804</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.337268e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.527975</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.636389</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.184121e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.265103</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.728518</scalar>
                     </list>
                  </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">1.8183 2.4208 0.8408</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1422</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-177.6633 -200.8486 -179.1751</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3106 1.3347 -18.0427</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.2323 -14.9529 6.7206 2.3106 1.3347 -18.0427</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.5423 52.3829 50.9612 24.1542 -5.5441 -45.2594 -11.0618 42.2213 38.6389 7.1088</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8149.8783 -5987.7685 -2387.8519 142.5637 112.5861 -143.3524 -289.8453 -5.2441 -161.9969 -2330.6436 -1746.7083 -1466.1510 28.6217 8.1636 -40.7211</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="685">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="110">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1706.9398665</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.995E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.132E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.4097657</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4369849</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-1706.5028816</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-1706.5019375</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-1706.5915698</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2233282,-3.224436,1.0011078,-6.3767383,-7.1859094,-13.2821709</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H22Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.289438 -1.0862251 -0.5144282</array>
                  <array dataType="xsd:double"
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                  <scalar dataType="xsd:string">11-Oct-2024</scalar>
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               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.Cl.N.3O.22H">
                  <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;25;26;27;28;29;30;1;5;2;3;4;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4936,4.0216,1.3065;1.6843,-1.6631,-.9393;3.1482,-1.5014,.7711;-3.2516,-1.0261,1.0627;.0883,-4.2731,-2.2724;2.8926,.3661,-.7645;4.313,.8707,-.4033;1.7751,1.2629,-.2424;5.3839,-.0365,-1.0251;4.5142,2.3242,-.8477;2.6396,-1.0275,-.2136;1.4238,1.2629,1.1116;1.0991,2.1262,-1.1077;1.1287,-2.8644,-.3278;.4237,2.1031,1.5932;.1095,2.9862,-.6391;.1181,-2.4861,.737;-.2233,2.9639,.7116;-1.1159,-1.9532,.3601;.4631,-2.5979,2.0836;-2.0022,-1.5223,1.3442;.5509,-3.6417,-1.4275;-.4422,-2.1783,3.058;-1.6697,-1.6366,2.6956;-3.4898,-.3896,-.1476;-4.6272,-.7634,-.8551;-2.6637,.6366,-.6005;-4.9411,-.0977,-2.0391;-2.9836,1.2882,-1.7877;-4.1205,.926,-2.5107;2.8,.3106,-1.8534;4.404,.8189,.6868;5.3105,-.0284,-2.1183;6.384,.3151,-.7585;5.2926,-1.0681,-.6804;5.5255,2.6571,-.6006;3.8084,3.0027,-.3652;4.3891,2.4227,-1.9318;1.9239,.5912,1.7999;1.3504,2.1357,-2.1624;1.9431,-3.4415,.1158;.1451,2.0872,2.6389;-.4033,3.6611,-1.3124;-1.3835,-1.8714,-.6858;1.435,-2.984,2.3633;-.1836,-2.264,4.107;-2.3831,-1.2988,3.4371;-5.2474,-1.5638,-.4709;-1.7864,.9154,-.0323;-5.8263,-.3854,-2.5946;-2.3426,2.0873,-2.1411;-4.3654,1.4387,-3.4335;</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 ou</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Wavefunction Fenvalerate CONF11 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="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">14.2400000 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 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</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">830</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">800</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">800</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1273</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">830</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">110</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3049.7389975363</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0661110469</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22ClNO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1730759 0.1299166 0.0988163</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= 800 RedAO= T EigKep= 1.13D-06 NBF= 800</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 795 1.00D-06 EigRej= 8.68D-07 NBFU= 795</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= 818 818 818 818 818 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.93986651652</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1706.93986652</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">1.700566614054e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.009363310193e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.636453734874e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1414184131 LenY=  1413494401</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">PT1262.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-11T00:26:40.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-101.56304 -19.19852 -19.17554 -19.14077 -14.33167 -10.32859 -10.29865 -10.25670 -10.25313 -10.24540 -10.22632 -10.21465 -10.21413 -10.21201 -10.20436 -10.20344 -10.20272 -10.20049 -10.19689 -10.19575 -10.19526 -10.19318 -10.19289 -10.18709 -10.18680 -10.18391 -10.18376 -10.18195 -10.17018 -10.16905 -9.47774 -7.24232 -7.23256 -7.23221 -1.13956 -1.09577 -1.05451 -0.93025 -0.91100 -0.88863 -0.87030 -0.86690 -0.83479 -0.81943 -0.78059 -0.77915 -0.77375 -0.76261 -0.75772 -0.74067 -0.71482 -0.69667 -0.65865 -0.64514 -0.64068 -0.62557 -0.61954 -0.61200 -0.60213 -0.57836 -0.56689 -0.56342 -0.53584 -0.53184 -0.52596 -0.50641 -0.50171 -0.49554 -0.49088 -0.48645 -0.48427 -0.47854 -0.46761 -0.46048 -0.45620 -0.45437 -0.45258 -0.44048 -0.43707 -0.42753 -0.41883 -0.41656 -0.41400 -0.40917 -0.40161 -0.39802 -0.39440 -0.38709 -0.38466 -0.38042 -0.37936 -0.37715 -0.37212 -0.36584 -0.36166 -0.35737 -0.35523 -0.34935 -0.34821 -0.34491 -0.33954 -0.33505 -0.32624 -0.30741 -0.28499 -0.27956 -0.26989 -0.26637 -0.26117 -0.23869</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="685">-0.05280 -0.04646 -0.04302 -0.03216 -0.02306 -0.02114 -0.01333 -0.01110 -0.00005 0.00082 0.00348 0.00438 0.00748 0.01242 0.01724 0.01949 0.02375 0.02521 0.02961 0.03394 0.03727 0.04276 0.04483 0.04687 0.04888 0.05144 0.05596 0.05979 0.06342 0.06715 0.07011 0.07324 0.07460 0.07600 0.08044 0.08260 0.08587 0.09050 0.09383 0.09552 0.10096 0.10197 0.10479 0.10529 0.10915 0.11047 0.11179 0.11555 0.11837 0.11927 0.12202 0.12360 0.12585 0.12924 0.13154 0.13385 0.13480 0.13725 0.14122 0.14413 0.14479 0.14819 0.15111 0.15355 0.15484 0.15833 0.16111 0.16192 0.16586 0.16827 0.17027 0.17274 0.17359 0.17546 0.17690 0.17808 0.18515 0.18722 0.18885 0.19018 0.19130 0.19377 0.19504 0.19805 0.19998 0.20155 0.20318 0.20590 0.20757 0.20857 0.21064 0.21513 0.21700 0.21750 0.21845 0.22067 0.22469 0.22580 0.22999 0.23160 0.23345 0.23677 0.23748 0.23871 0.24190 0.24304 0.24464 0.24603 0.24921 0.25197 0.25266 0.25578 0.25690 0.26052 0.26212 0.26385 0.26507 0.26597 0.26803 0.26922 0.27233 0.27467 0.27604 0.27843 0.28035 0.28314 0.28379 0.28893 0.29158 0.29195 0.29760 0.29930 0.30108 0.30527 0.30808 0.30973 0.31053 0.31403 0.31704 0.31755 0.32394 0.32545 0.32937 0.33428 0.33520 0.33754 0.34150 0.34375 0.34481 0.34682 0.35061 0.35334 0.36142 0.36341 0.36701 0.36962 0.37878 0.38142 0.38762 0.39411 0.39781 0.40003 0.40126 0.40987 0.41370 0.41707 0.42094 0.42600 0.43610 0.44328 0.44828 0.45346 0.46277 0.46452 0.46823 0.47130 0.48655 0.48851 0.49860 0.50064 0.51142 0.51510 0.52287 0.52462 0.52964 0.53195 0.53383 0.54062 0.54071 0.54611 0.55372 0.56117 0.56409 0.56764 0.56852 0.57196 0.58035 0.58233 0.58500 0.58638 0.59609 0.59774 0.60250 0.60679 0.61640 0.61940 0.62440 0.62987 0.63170 0.63864 0.64068 0.64349 0.65102 0.65183 0.65502 0.66241 0.66487 0.66831 0.67018 0.67336 0.67575 0.67904 0.68380 0.68785 0.69085 0.69459 0.69928 0.70067 0.70335 0.70434 0.70870 0.71104 0.71388 0.71810 0.71825 0.72281 0.72889 0.73073 0.73642 0.73721 0.73828 0.74168 0.74595 0.74796 0.75227 0.75799 0.76258 0.76594 0.76722 0.77184 0.78070 0.78531 0.78666 0.79193 0.79841 0.80111 0.80749 0.81051 0.81387 0.81943 0.82571 0.83084 0.83168 0.83300 0.84281 0.84777 0.85214 0.85936 0.86160 0.87100 0.87358 0.87883 0.88609 0.88981 0.89173 0.89532 0.91089 0.91283 0.92056 0.92298 0.92941 0.93321 0.93831 0.94335 0.94918 0.95044 0.95556 0.96487 0.96949 0.97455 0.98048 0.98199 0.99066 0.99527 0.99923 1.00457 1.01385 1.01842 1.02607 1.03526 1.04088 1.04266 1.04606 1.04821 1.05585 1.05960 1.06939 1.07546 1.08068 1.08399 1.09055 1.09778 1.10237 1.10603 1.10971 1.12007 1.12728 1.13021 1.14036 1.14661 1.15475 1.15915 1.17082 1.17289 1.18779 1.19073 1.20293 1.20982 1.22346 1.22698 1.24328 1.24742 1.28513 1.28900 1.29543 1.30285 1.31412 1.32068 1.32533 1.33090 1.33854 1.34505 1.34883 1.35515 1.37091 1.37681 1.38798 1.41318 1.42588 1.43546 1.44035 1.45069 1.45562 1.46657 1.47502 1.48050 1.49370 1.50058 1.50289 1.51007 1.51914 1.52064 1.52318 1.52697 1.53456 1.54299 1.54798 1.55449 1.56100 1.56279 1.56534 1.56824 1.57232 1.57527 1.58359 1.58824 1.58972 1.59913 1.60285 1.60421 1.60771 1.61814 1.62250 1.62820 1.63572 1.63950 1.65557 1.65876 1.66181 1.66786 1.67075 1.67630 1.67899 1.68685 1.69856 1.70142 1.71049 1.71342 1.72217 1.73247 1.73830 1.74355 1.74789 1.76004 1.76449 1.77101 1.77626 1.77983 1.78368 1.78694 1.80145 1.81107 1.82055 1.82699 1.83120 1.83566 1.84154 1.85304 1.85888 1.87890 1.89031 1.89301 1.90107 1.90866 1.91512 1.91798 1.92443 1.92989 1.93359 1.93561 1.94979 1.95287 1.95366 1.95997 1.96503 1.97054 1.97391 1.97938 1.98109 1.99075 2.00115 2.00567 2.01343 2.01868 2.02242 2.03170 2.03414 2.03842 2.05040 2.05766 2.06676 2.08029 2.08502 2.09115 2.09484 2.09660 2.10082 2.10905 2.12080 2.12637 2.13522 2.14322 2.15916 2.16824 2.19136 2.20462 2.21655 2.22050 2.23547 2.25474 2.26361 2.26902 2.27585 2.27944 2.28824 2.32565 2.33028 2.33804 2.34500 2.35236 2.35551 2.39406 2.39634 2.40394 2.40774 2.41615 2.42389 2.42876 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3.83300 3.83824 3.89361 3.96350 3.99227 3.99893 4.01208 4.01563 4.01913 4.03260 4.07328 4.10148 4.13973 4.14334 4.14813 4.15151 4.16586 4.17660 4.18096 4.20104 4.25120 4.28596 4.29404 4.33815 4.36897 4.63128 4.82940 4.84002 4.84832 5.14029 5.15343 5.15753 5.29150 5.41763 5.44661 5.63755 5.89639 5.90280 9.81648 23.59399 23.61046 23.62992 23.76977 23.82114 23.84728 23.91222 23.93102 23.94185 23.95429 23.96247 23.97397 23.97623 23.98452 23.99444 24.04633 24.06410 24.07493 24.08481 24.08593 24.09797 24.16446 24.17441 24.19361 24.35460 26.00244 26.18473 26.79610 35.87840 49.93247 49.98270 50.02192 215.81650</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.099269 0.216450 -0.130858 0.037673 -0.250029 0.473893 0.118621 0.952319 -0.601276 -0.586274 -1.039882 -0.679640 -0.326764 0.044488 -0.734947 -0.573067 1.236232 0.877414 0.360317 -0.419321 -1.223911 -0.245304 -0.132520 -0.145127 -0.557829 -0.078490 1.427659 -0.193247 -0.684342 -0.508506 0.172924 0.156695 0.140415 0.146082 0.153066 0.147192 0.157136 0.140437 0.135872 0.123826 0.206977 0.145682 0.147523 0.167972 0.129211 0.133774 0.135540 0.131472 0.205324 0.131955 0.132051 0.125873</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">1.8183 2.4208 0.8408</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1422</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-177.6634 -200.8486 -179.1751</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3106 1.3347 -18.0427</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.2323 -14.9529 6.7206 2.3106 1.3347 -18.0427</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.5423 52.3829 50.9612 24.1542 -5.5441 -45.2594 -11.0618 42.2213 38.6389 7.1088</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8149.8785 -5987.7686 -2387.8520 142.5637 112.5860 -143.3524 -289.8453 -5.2441 -161.9969 -2330.6436 -1746.7083 -1466.1511 28.6217 8.1636 -40.7211</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="110">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10</scalar>
                           <formula concise="C 25.0 H 22.0 Cl 1.0 N 1.0 O 3.0" formalCharge="0">
                              <atomArray count="25.0 22.0 1.0 1.0 3.0" elementType="C H Cl N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2024-10-11T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction Fenvalerate CONF11 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=-1706.9398665</scalar>
                           <scalar dataType="xsd:string">RMSD=5.459e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.2894379,-1.0862253,-0.5144277</scalar>
                           <scalar dataType="xsd:string">Quadrupole=2.2233269,-3.2244359,1.001109,-6.3767388,-7.1859075,-13.2821717</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C25H22Cl1N1O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="Cl" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.9058022784</scalar>
                           <scalar dataType="xsd:string">-2.9697285121</scalar>
                           <scalar dataType="xsd:string">-1.7455969358</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.2393407114</scalar>
                           <scalar dataType="xsd:string">0.6423160587</scalar>
                           <scalar dataType="xsd:string">1.0720529632</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.5123936676</scalar>
                           <scalar dataType="xsd:string">0.2139127025</scalar>
                           <scalar dataType="xsd:string">-0.7418804256</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.577317843</scalar>
                           <scalar dataType="xsd:string">2.2573830371</scalar>
                           <scalar dataType="xsd:string">-0.6509933881</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.7860135582</scalar>
                           <scalar dataType="xsd:string">3.4121581106</scalar>
                           <scalar dataType="xsd:string">2.8774153209</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.5692953076</scalar>
                           <scalar dataType="xsd:string">-1.6370939598</scalar>
                           <scalar dataType="xsd:string">0.521125396</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.6816780297</scalar>
                           <scalar dataType="xsd:string">-2.578076125</scalar>
                           <scalar dataType="xsd:string">-0.0077439866</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.187703792</scalar>
                           <scalar dataType="xsd:string">-1.9460090899</scalar>
                           <scalar dataType="xsd:string">-0.0458593081</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.0251242865</scalar>
                           <scalar dataType="xsd:string">-2.2579978119</scalar>
                           <scalar dataType="xsd:string">0.6625082288</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.3101885823</scalar>
                           <scalar dataType="xsd:string">-4.050150841</scalar>
                           <scalar dataType="xsd:string">0.2063311175</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.8689000035</scalar>
                           <scalar dataType="xsd:string">-0.1829084605</scalar>
                           <scalar dataType="xsd:string">0.1969059947</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.8518970943</scalar>
                           <scalar dataType="xsd:string">-1.5952401173</scalar>
                           <scalar dataType="xsd:string">-1.3576754098</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.2384522072</scalar>
                           <scalar dataType="xsd:string">-2.6148834901</scalar>
                           <scalar dataType="xsd:string">0.7304271599</scalar>
                        </list>
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                           <atom elementType="C" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.1850560052</scalar>
                           <scalar dataType="xsd:string">2.0459398399</scalar>
                           <scalar dataType="xsd:string">0.6812815408</scalar>
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                           <atom elementType="C" id="a15"/>
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                           <scalar dataType="xsd:string">-0.3991692941</scalar>
                           <scalar dataType="xsd:string">-1.9037130008</scalar>
                           <scalar dataType="xsd:string">-1.8848098588</scalar>
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                           <atom elementType="C" id="a16"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.0104085938</scalar>
                           <scalar dataType="xsd:string">-2.9474913363</scalar>
                           <scalar dataType="xsd:string">0.2125732748</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a17"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.0975236031</scalar>
                           <scalar dataType="xsd:string">2.2559905557</scalar>
                           <scalar dataType="xsd:string">-0.3537630671</scalar>
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                           <atom elementType="C" id="a18"/>
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                           <scalar dataType="xsd:string">-1.3205647446</scalar>
                           <scalar dataType="xsd:string">-2.5839185176</scalar>
                           <scalar dataType="xsd:string">-1.0941084581</scalar>
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                        y3="2.657131"
                        z3="-0.600599">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="3.808373"
                        y3="3.002706"
                        z3="-0.365157">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="4.389069"
                        y3="2.422744"
                        z3="-1.931838">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="1.923864"
                        y3="0.591187"
                        z3="1.79987">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="1.350444"
                        y3="2.135658"
                        z3="-2.162447">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="1.943065"
                        y3="-3.441454"
                        z3="0.115801">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="0.145059"
                        y3="2.087233"
                        z3="2.638911">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.403277"
                        y3="3.661109"
                        z3="-1.312364">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.383477"
                        y3="-1.871383"
                        z3="-0.685781">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="1.434991"
                        y3="-2.98402"
                        z3="2.363268">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.183597"
                        y3="-2.263951"
                        z3="4.106975">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.383095"
                        y3="-1.298812"
                        z3="3.437142">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.247369"
                        y3="-1.563774"
                        z3="-0.470905">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.786395"
                        y3="0.915444"
                        z3="-0.032258">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.826331"
                        y3="-0.385398"
                        z3="-2.594618">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.342578"
                        y3="2.087285"
                        z3="-2.141089">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.365439"
                        y3="1.43867"
                        z3="-3.433498">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H22ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.7253999999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.Cl.N.3O.22H">
                  <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;25;26;27;28;29;30;1;5;2;3;4;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4936,4.0216,1.3065;1.6843,-1.6631,-.9393;3.1482,-1.5014,.7711;-3.2516,-1.0261,1.0627;.0883,-4.2731,-2.2724;2.8926,.3661,-.7645;4.313,.8707,-.4033;1.7751,1.2629,-.2424;5.3839,-.0365,-1.0251;4.5142,2.3242,-.8477;2.6396,-1.0275,-.2136;1.4238,1.2629,1.1116;1.0991,2.1262,-1.1077;1.1287,-2.8644,-.3278;.4237,2.1031,1.5932;.1095,2.9862,-.6391;.1181,-2.4861,.737;-.2233,2.9639,.7116;-1.1159,-1.9532,.3601;.4631,-2.5979,2.0836;-2.0022,-1.5223,1.3442;.5509,-3.6417,-1.4275;-.4422,-2.1783,3.058;-1.6697,-1.6366,2.6956;-3.4898,-.3896,-.1476;-4.6272,-.7634,-.8551;-2.6637,.6366,-.6005;-4.9411,-.0977,-2.0391;-2.9836,1.2882,-1.7877;-4.1205,.926,-2.5107;2.8,.3106,-1.8534;4.404,.8189,.6868;5.3105,-.0284,-2.1183;6.384,.3151,-.7585;5.2926,-1.0681,-.6804;5.5255,2.6571,-.6006;3.8084,3.0027,-.3652;4.3891,2.4227,-1.9318;1.9239,.5912,1.7999;1.3504,2.1357,-2.1624;1.9431,-3.4415,.1158;.1451,2.0872,2.6389;-.4033,3.6611,-1.3124;-1.3835,-1.8714,-.6858;1.435,-2.984,2.3633;-.1836,-2.264,4.107;-2.3831,-1.2988,3.4371;-5.2474,-1.5638,-.4709;-1.7864,.9154,-.0323;-5.8263,-.3854,-2.5946;-2.3426,2.0873,-2.1411;-4.3654,1.4387,-3.4335;</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 Fenvalerate CONF11 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="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">14.2400000 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 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</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">830</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">800</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">800</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1273</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">830</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">110</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3049.7389975363</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0661110469</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22ClNO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1730759 0.1299166 0.0988163</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= 800 RedAO= T EigKep= 1.13D-06 NBF= 800</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 795 1.00D-06 EigRej= 8.68D-07 NBFU= 795</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= 818 818 818 818 818 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.93986651652</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1706.93986652</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">1.700566614054e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.009363310193e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.636453734874e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1414184131 LenY=  1413494401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l914">
                  <module cmlx:templateRef="l914_excitations">
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.4186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">280.59</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0314</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">106</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10785</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.67744</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1706.77748464</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.6611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">266.00</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0011</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">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10552</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.69343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.7627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">260.32</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0019</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">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70485</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">4.9749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">249.22</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0422</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">105</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10661</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18433</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.20267</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17647</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.57238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">5</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">247.83</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0474</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">105</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10000</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">105</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19923</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">105</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18054</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.26359</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.28474</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.35214</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.31772</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">6</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">244.42</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0306</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">106</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12597</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11084</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18179</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19364</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15831</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13242</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.52412</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15700</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">5.1325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">241.57</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0136</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">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.61059</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.21018</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19622</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11205</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">5.2024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">238.32</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0250</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">106</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14059</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.32804</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10838</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.51253</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11359</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.21281</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">5.2930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">234.24</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0320</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">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11934</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10304</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.26374</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13695</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14436</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.36567</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.25839</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14570</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.30190</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">5.3324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">232.51</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0238</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">106</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.15240</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.44067</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11096</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.37427</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11965</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12053</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.26256</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT73158.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-11T06:12:52.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.099269 0.216450 -0.130858 0.037673 -0.250029 0.473893 0.118621 0.952319 -0.601276 -0.586274 -1.039882 -0.679640 -0.326764 0.044488 -0.734947 -0.573067 1.236232 0.877414 0.360317 -0.419321 -1.223911 -0.245304 -0.132520 -0.145127 -0.557829 -0.078490 1.427659 -0.193247 -0.684342 -0.508506 0.172924 0.156695 0.140415 0.146082 0.153066 0.147192 0.157136 0.140437 0.135872 0.123826 0.206977 0.145682 0.147523 0.167972 0.129211 0.133774 0.135540 0.131472 0.205324 0.131955 0.132051 0.125873</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">1.8183 2.4208 0.8408</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1422</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-177.6634 -200.8486 -179.1751</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3106 1.3347 -18.0427</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.2323 -14.9529 6.7206 2.3106 1.3347 -18.0427</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.5423 52.3829 50.9612 24.1542 -5.5441 -45.2594 -11.0618 42.2213 38.6389 7.1088</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8149.8785 -5987.7686 -2387.8520 142.5637 112.5860 -143.3524 -289.8453 -5.2441 -161.9969 -2330.6436 -1746.7083 -1466.1511 28.6217 8.1636 -40.7211</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="110">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10</scalar>
                           <formula concise="C 25.0 H 22.0 Cl 1.0 N 1.0 O 3.0" formalCharge="0">
                              <atomArray count="25.0 22.0 1.0 1.0 3.0" elementType="C H Cl N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2024-10-11T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum Fenvalerate CONF11 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=-1706.9398665</scalar>
                           <scalar dataType="xsd:string">RMSD=6.005e-09</scalar>
                           <scalar dataType="xsd:string">PG=C01[X(C25H22Cl1N1O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="Cl" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.9058022784</scalar>
                           <scalar dataType="xsd:string">-2.9697285121</scalar>
                           <scalar dataType="xsd:string">-1.7455969358</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.2393407114</scalar>
                           <scalar dataType="xsd:string">0.6423160587</scalar>
                           <scalar dataType="xsd:string">1.0720529632</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.5123936676</scalar>
                           <scalar dataType="xsd:string">0.2139127025</scalar>
                           <scalar dataType="xsd:string">-0.7418804256</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.577317843</scalar>
                           <scalar dataType="xsd:string">2.2573830371</scalar>
                           <scalar dataType="xsd:string">-0.6509933881</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.7860135582</scalar>
                           <scalar dataType="xsd:string">3.4121581106</scalar>
                           <scalar dataType="xsd:string">2.8774153209</scalar>
                        </list>
                        <list type="molecule">
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                  <atom elementType="C"
                        id="a21"
                        x3="-2.002227"
                        y3="-1.522267"
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
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                  </atom>
                  <atom elementType="C"
                        id="a23"
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                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.669687"
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
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                  </atom>
                  <atom elementType="C"
                        id="a26"
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                  </atom>
                  <atom elementType="C"
                        id="a27"
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                  </atom>
                  <atom elementType="H"
                        id="a36"
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                  </atom>
                  <atom elementType="H"
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                  </atom>
                  <atom elementType="H"
                        id="a38"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a39"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="1.350444"
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                        z3="-2.162447">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="1.943065"
                        y3="-3.441454"
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="0.145059"
                        y3="2.087233"
                        z3="2.638911">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.403277"
                        y3="3.661109"
                        z3="-1.312364">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.383477"
                        y3="-1.871383"
                        z3="-0.685781">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="1.434991"
                        y3="-2.98402"
                        z3="2.363268">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.183597"
                        y3="-2.263951"
                        z3="4.106975">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.383095"
                        y3="-1.298812"
                        z3="3.437142">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.247369"
                        y3="-1.563774"
                        z3="-0.470905">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.786395"
                        y3="0.915444"
                        z3="-0.032258">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.826331"
                        y3="-0.385398"
                        z3="-2.594618">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.342578"
                        y3="2.087285"
                        z3="-2.141089">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.365439"
                        y3="1.43867"
                        z3="-3.433498">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H22ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.7253999999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.Cl.N.3O.22H">
                  <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;25;26;27;28;29;30;1;5;2;3;4;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4936,4.0216,1.3065;1.6843,-1.6631,-.9393;3.1482,-1.5014,.7711;-3.2516,-1.0261,1.0627;.0883,-4.2731,-2.2724;2.8926,.3661,-.7645;4.313,.8707,-.4033;1.7751,1.2629,-.2424;5.3839,-.0365,-1.0251;4.5142,2.3242,-.8477;2.6396,-1.0275,-.2136;1.4238,1.2629,1.1116;1.0991,2.1262,-1.1077;1.1287,-2.8644,-.3278;.4237,2.1031,1.5932;.1095,2.9862,-.6391;.1181,-2.4861,.737;-.2233,2.9639,.7116;-1.1159,-1.9532,.3601;.4631,-2.5979,2.0836;-2.0022,-1.5223,1.3442;.5509,-3.6417,-1.4275;-.4422,-2.1783,3.058;-1.6697,-1.6366,2.6956;-3.4898,-.3896,-.1476;-4.6272,-.7634,-.8551;-2.6637,.6366,-.6005;-4.9411,-.0977,-2.0391;-2.9836,1.2882,-1.7877;-4.1205,.926,-2.5107;2.8,.3106,-1.8534;4.404,.8189,.6868;5.3105,-.0284,-2.1183;6.384,.3151,-.7585;5.2926,-1.0681,-.6804;5.5255,2.6571,-.6006;3.8084,3.0027,-.3652;4.3891,2.4227,-1.9318;1.9239,.5912,1.7999;1.3504,2.1357,-2.1624;1.9431,-3.4415,.1158;.1451,2.0872,2.6389;-.4033,3.6611,-1.3124;-1.3835,-1.8714,-.6858;1.435,-2.984,2.3633;-.1836,-2.264,4.107;-2.3831,-1.2988,3.4371;-5.2474,-1.5638,-.4709;-1.7864,.9154,-.0323;-5.8263,-.3854,-2.5946;-2.3426,2.0873,-2.1411;-4.3654,1.4387,-3.4335;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 Fenvalerate CONF11 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="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">14.2400000 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 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</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">1556</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">1376</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1376</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1999</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1556</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">110</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3049.7389975363</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0661110469</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22ClNO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1730759 0.1299166 0.0988163</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= 1376 RedAO= T EigKep= 1.00D-06 NBF= 1376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1369 1.00D-06 EigRej= 8.58D-07 NBFU= 1369</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= 1514 1512 1513 1514 1514 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.94579958628</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.03181375834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086014172060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.03169867125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000115087095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.03219569601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000497024762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.03227746127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081765260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.03228864292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011181657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.03229046940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001826480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.03229064244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.03229066513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.03229066665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.03229066724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.03229066726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.03229066686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000400</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">-1707.03229067</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.700172780653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.009375474247e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.636876784657e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1410708807 LenY=  1408286115</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">PT77928.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-11T12:24:37.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-101.56135 -19.19781 -19.17544 -19.13862 -14.32921 -10.32515 -10.29618 -10.25461 -10.25098 -10.24363 -10.22440 -10.21298 -10.21221 -10.21049 -10.20241 -10.20152 -10.20100 -10.19868 -10.19511 -10.19421 -10.19378 -10.19116 -10.19101 -10.18562 -10.18545 -10.18240 -10.18215 -10.18045 -10.16902 -10.16778 -9.47625 -7.24008 -7.23147 -7.23109 -1.13538 -1.09287 -1.05042 -0.92615 -0.90829 -0.88621 -0.86820 -0.86493 -0.83286 -0.81725 -0.77854 -0.77716 -0.77219 -0.76101 -0.75566 -0.73877 -0.71318 -0.69601 -0.65657 -0.64328 -0.63874 -0.62399 -0.61765 -0.61051 -0.60040 -0.57696 -0.56506 -0.56152 -0.53430 -0.52992 -0.52445 -0.50488 -0.50018 -0.49387 -0.48913 -0.48504 -0.48279 -0.47704 -0.46599 -0.45961 -0.45491 -0.45270 -0.45095 -0.43924 -0.43575 -0.42661 -0.41808 -0.41584 -0.41299 -0.40866 -0.40060 -0.39751 -0.39304 -0.38573 -0.38366 -0.37926 -0.37813 -0.37591 -0.37104 -0.36501 -0.36088 -0.35613 -0.35422 -0.34877 -0.34773 -0.34426 -0.33926 -0.33402 -0.32572 -0.30625 -0.28456 -0.27905 -0.26954 -0.26620 -0.26063 -0.23836</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1259">-0.05244 -0.04635 -0.04333 -0.03210 -0.02335 -0.02051 -0.01355 -0.01161 -0.00066 0.00001 0.00276 0.00390 0.00650 0.01173 0.01650 0.01821 0.02247 0.02395 0.02811 0.03278 0.03584 0.04130 0.04329 0.04498 0.04685 0.04993 0.05465 0.05811 0.06163 0.06546 0.06880 0.07151 0.07299 0.07452 0.07866 0.08127 0.08417 0.08828 0.09177 0.09376 0.09862 0.10032 0.10255 0.10383 0.10710 0.10924 0.11070 0.11381 0.11569 0.11695 0.12016 0.12117 0.12380 0.12702 0.12902 0.13091 0.13162 0.13432 0.13960 0.14144 0.14207 0.14505 0.14807 0.15056 0.15121 0.15428 0.15724 0.15895 0.16299 0.16395 0.16689 0.16780 0.16882 0.16988 0.17118 0.17332 0.18039 0.18163 0.18217 0.18352 0.18487 0.18801 0.18888 0.19253 0.19348 0.19651 0.19819 0.20011 0.20192 0.20299 0.20506 0.20790 0.21098 0.21186 0.21289 0.21335 0.21827 0.22018 0.22219 0.22367 0.22485 0.23003 0.23162 0.23279 0.23502 0.23538 0.23632 0.23889 0.23997 0.24346 0.24507 0.24617 0.24779 0.25261 0.25534 0.25609 0.25690 0.25821 0.25971 0.26123 0.26321 0.26486 0.26770 0.27017 0.27137 0.27333 0.27592 0.27889 0.28101 0.28323 0.28466 0.28607 0.29103 0.29250 0.29550 0.29736 0.29851 0.29974 0.30374 0.30688 0.31119 0.31195 0.31418 0.31585 0.31934 0.32242 0.32664 0.32819 0.32885 0.33249 0.33522 0.33625 0.34278 0.34440 0.34749 0.34974 0.35368 0.35605 0.36085 0.36149 0.36536 0.36739 0.37072 0.37351 0.37594 0.37689 0.38260 0.38608 0.39018 0.39149 0.39685 0.40036 0.40127 0.40690 0.41055 0.41531 0.41788 0.42104 0.42267 0.42569 0.42889 0.43085 0.43229 0.43511 0.43938 0.44193 0.44494 0.44840 0.45153 0.45695 0.45868 0.45961 0.46420 0.46688 0.47261 0.47313 0.47354 0.47708 0.48430 0.48539 0.48818 0.49061 0.49543 0.49900 0.50202 0.50318 0.50633 0.50771 0.50956 0.51339 0.51635 0.52067 0.52228 0.52571 0.52880 0.53334 0.53742 0.53872 0.54336 0.54709 0.54872 0.55277 0.55504 0.55582 0.55888 0.56003 0.56205 0.56568 0.56624 0.56872 0.57256 0.57527 0.57681 0.57911 0.58048 0.58195 0.58432 0.58600 0.58863 0.58998 0.59288 0.59572 0.59672 0.59977 0.60250 0.60424 0.60840 0.61453 0.61657 0.61702 0.61804 0.62352 0.62643 0.62922 0.63173 0.63505 0.63766 0.64089 0.64555 0.64815 0.64886 0.65102 0.65278 0.65792 0.66010 0.66492 0.66760 0.67170 0.67259 0.67635 0.67747 0.68306 0.68537 0.69038 0.69254 0.69316 0.69584 0.69855 0.70063 0.70682 0.70771 0.71155 0.71264 0.71698 0.72290 0.72438 0.72680 0.72906 0.73152 0.73646 0.74121 0.74251 0.74810 0.75351 0.75837 0.76083 0.76313 0.76685 0.76799 0.77314 0.77621 0.78089 0.78272 0.78970 0.79355 0.79525 0.79846 0.80009 0.80607 0.81022 0.81210 0.81531 0.82058 0.82447 0.82600 0.82766 0.82949 0.83318 0.84450 0.84986 0.85149 0.85491 0.85836 0.86210 0.86793 0.86923 0.87306 0.87557 0.87977 0.88739 0.88995 0.89310 0.89520 0.90258 0.91108 0.91465 0.91605 0.92071 0.92532 0.92833 0.93171 0.93704 0.94531 0.94985 0.95598 0.95843 0.96091 0.96747 0.96958 0.97325 0.97598 0.98500 0.98674 0.99383 0.99797 1.00357 1.00724 1.01269 1.01888 1.02037 1.02366 1.03562 1.03913 1.04189 1.04260 1.05068 1.06014 1.06320 1.06595 1.07014 1.07520 1.07793 1.08206 1.08759 1.09044 1.09681 1.09924 1.10310 1.10898 1.11305 1.11588 1.11777 1.12253 1.12545 1.12640 1.12909 1.13611 1.13652 1.13912 1.15237 1.15334 1.15691 1.15793 1.16403 1.16813 1.17058 1.17256 1.17695 1.17800 1.18092 1.18524 1.18549 1.19111 1.19584 1.19689 1.20054 1.20348 1.20766 1.21486 1.21590 1.21866 1.22160 1.22898 1.23055 1.23444 1.23799 1.23894 1.24181 1.24437 1.24869 1.25364 1.25427 1.25686 1.26456 1.26552 1.27076 1.27228 1.27743 1.27805 1.28386 1.28489 1.28771 1.28864 1.29504 1.29954 1.30092 1.30447 1.30824 1.31285 1.31699 1.32019 1.32210 1.32570 1.32856 1.33205 1.33671 1.33950 1.34351 1.34540 1.34803 1.35431 1.35613 1.35877 1.36010 1.36666 1.37165 1.37242 1.37575 1.37948 1.38561 1.38772 1.39077 1.39219 1.39551 1.39774 1.40202 1.40541 1.40657 1.40922 1.41708 1.41999 1.42136 1.42579 1.42921 1.43153 1.44057 1.44135 1.44406 1.44957 1.45161 1.45494 1.45897 1.46412 1.46458 1.46923 1.47144 1.47442 1.47645 1.48136 1.49046 1.49350 1.49796 1.49934 1.50573 1.50718 1.51508 1.52138 1.52344 1.52671 1.52792 1.53247 1.54189 1.54758 1.54920 1.55607 1.55958 1.56069 1.56449 1.57277 1.57828 1.57920 1.58385 1.59331 1.59788 1.60247 1.60648 1.60821 1.61594 1.62023 1.62160 1.63415 1.64094 1.64462 1.65218 1.65634 1.65918 1.66256 1.66623 1.67803 1.68634 1.68877 1.68969 1.69420 1.69561 1.70917 1.71280 1.72261 1.72810 1.72908 1.73387 1.74280 1.74757 1.75456 1.75661 1.75821 1.76901 1.77439 1.78168 1.78829 1.79465 1.79672 1.80232 1.81120 1.81385 1.82394 1.83268 1.83632 1.84008 1.84226 1.85938 1.86377 1.87077 1.88025 1.88549 1.89414 1.90174 1.90561 1.90890 1.92104 1.92254 1.92862 1.93291 1.94067 1.94516 1.95344 1.95692 1.96338 1.96969 1.97662 1.98385 1.98555 1.99042 1.99523 2.00517 2.01037 2.01434 2.01637 2.02127 2.03065 2.03443 2.03896 2.05140 2.05373 2.06075 2.06558 2.07926 2.08342 2.09039 2.09507 2.09821 2.10262 2.10919 2.11318 2.11986 2.12178 2.13227 2.13675 2.13975 2.14694 2.15373 2.15553 2.16335 2.16968 2.17924 2.18947 2.19325 2.20492 2.21402 2.21577 2.22367 2.22934 2.23609 2.24624 2.25247 2.25913 2.26216 2.28057 2.29699 2.30222 2.31411 2.32684 2.33100 2.33568 2.35134 2.36577 2.37517 2.38031 2.38504 2.39492 2.40049 2.41016 2.41165 2.41887 2.42259 2.42819 2.43019 2.43480 2.45018 2.45279 2.45917 2.46285 2.47118 2.47223 2.48833 2.49866 2.50449 2.51557 2.52186 2.53164 2.54472 2.54902 2.58104 2.58443 2.59374 2.60333 2.61345 2.62413 2.64159 2.64851 2.66061 2.67510 2.68388 2.69317 2.71552 2.72349 2.72858 2.73585 2.73827 2.74231 2.75155 2.75917 2.78173 2.78493 2.78707 2.79014 2.79598 2.79941 2.80443 2.80852 2.81609 2.82052 2.82368 2.83175 2.83540 2.84133 2.84467 2.85060 2.85548 2.85796 2.86513 2.86777 2.87441 2.88308 2.88672 2.88953 2.89361 2.89447 2.89880 2.90479 2.91142 2.91287 2.91747 2.92447 2.92912 2.93378 2.93697 2.94567 2.95136 2.95367 2.95669 2.96846 2.97045 2.98223 2.98589 2.99134 2.99454 3.00004 3.01017 3.01192 3.01605 3.02458 3.02690 3.03159 3.03878 3.04943 3.05780 3.06931 3.07420 3.07893 3.08517 3.09033 3.09172 3.09732 3.09821 3.10923 3.11317 3.12057 3.12688 3.13437 3.14343 3.14833 3.15428 3.15779 3.16207 3.16845 3.17409 3.17860 3.18662 3.19025 3.19762 3.19928 3.20576 3.20860 3.21247 3.22094 3.22567 3.22898 3.23143 3.24052 3.24398 3.24705 3.25571 3.25950 3.26447 3.26593 3.27089 3.27385 3.28424 3.29195 3.29982 3.30216 3.30709 3.31445 3.31827 3.32285 3.33030 3.33330 3.33610 3.34020 3.34264 3.34559 3.35296 3.35769 3.36107 3.37572 3.38003 3.38946 3.39515 3.40594 3.40804 3.41696 3.42061 3.42460 3.42678 3.42881 3.43504 3.43981 3.44977 3.45139 3.46276 3.46610 3.47567 3.47755 3.48347 3.48706 3.49378 3.49543 3.50379 3.51071 3.52077 3.52912 3.53488 3.54673 3.55061 3.55419 3.56055 3.56684 3.57220 3.58131 3.58479 3.59405 3.59670 3.60396 3.61262 3.62246 3.62688 3.63370 3.64221 3.65204 3.66013 3.66327 3.67153 3.67243 3.67603 3.68032 3.68390 3.68944 3.69873 3.70240 3.71045 3.71522 3.72047 3.72676 3.73126 3.73952 3.74644 3.75680 3.75852 3.76662 3.77367 3.78989 3.79743 3.79958 3.80157 3.80750 3.81869 3.82180 3.82515 3.82842 3.84767 3.86231 3.87071 3.87778 3.89924 3.89996 3.90796 3.91557 3.93031 3.93764 3.94985 3.95439 3.96449 3.98436 3.99908 4.00184 4.01619 4.03165 4.03323 4.03876 4.06919 4.08318 4.09951 4.11547 4.12141 4.14694 4.15638 4.16195 4.16464 4.17590 4.18357 4.18600 4.19244 4.20068 4.20978 4.21896 4.22731 4.22749 4.24316 4.25431 4.26796 4.27321 4.27876 4.28414 4.28945 4.29748 4.29858 4.30776 4.31459 4.31694 4.32743 4.33464 4.33988 4.34725 4.34931 4.35013 4.35496 4.35680 4.36200 4.36825 4.37264 4.38164 4.38443 4.38903 4.39226 4.39654 4.40117 4.40923 4.41800 4.42048 4.42697 4.43436 4.43904 4.44499 4.45689 4.45917 4.46700 4.46966 4.47931 4.48781 4.49369 4.50721 4.51267 4.51973 4.52587 4.52929 4.53685 4.55190 4.55818 4.56323 4.56940 4.57325 4.57551 4.58656 4.59148 4.59679 4.60236 4.60541 4.61214 4.61985 4.63270 4.64209 4.64632 4.64858 4.67856 4.68429 4.68650 4.69855 4.71635 4.73036 4.73688 4.75374 4.75515 4.76437 4.76889 4.78761 4.79502 4.80359 4.81917 4.83552 4.84435 4.85493 4.86599 4.87846 4.89333 4.90388 4.92078 4.95292 4.96200 4.97816 4.98494 5.00627 5.01031 5.03271 5.06850 5.11438 5.14509 5.15863 5.18161 5.18653 5.19471 5.21432 5.21977 5.23796 5.25462 5.25967 5.29592 5.31418 5.34599 5.35324 5.36489 5.42316 5.42970 5.43614 5.44843 5.46854 5.47489 5.48669 5.49834 5.50868 5.51650 5.56836 5.57952 5.59936 5.63185 5.64988 5.67283 5.70293 5.73539 5.75155 5.78214 5.79144 5.80102 5.80845 5.82010 5.83010 5.83523 5.84618 5.85138 5.87167 5.87993 5.88600 5.90729 5.92191 5.93463 5.93855 5.94992 5.95960 5.97823 5.98644 5.98750 6.01502 6.02590 6.04077 6.11155 6.13154 6.19757 6.20431 6.22141 6.30469 6.36876 6.47219 6.48683 6.57882 6.59890 6.65505 6.69182 6.78212 6.87661 6.88504 7.04882 7.06140 7.08825 7.09303 7.10298 7.10904 7.11961 7.13613 7.14736 7.15085 7.16985 7.17326 7.18035 7.18577 7.19420 7.21281 7.21403 7.22488 7.23576 7.24013 7.27222 7.27549 7.29027 7.29522 7.30619 7.31045 7.31478 7.32060 7.32374 7.33069 7.33247 7.33701 7.34474 7.36197 7.36973 7.38242 7.40831 7.41482 7.43321 7.43614 7.43686 7.43796 7.45247 7.45775 7.45963 7.47240 7.47640 7.47679 7.48565 7.49470 7.50557 7.51682 7.52220 7.54163 7.56247 7.59500 7.60886 7.61375 7.61769 7.62783 7.63461 7.64168 7.65332 7.67922 7.68822 7.69484 7.70561 7.72337 7.75781 7.76714 7.81347 7.85218 7.86315 7.86487 7.86804 7.87957 7.89018 7.89560 7.90928 7.91787 7.94084 7.94957 7.95423 7.96298 7.97366 7.97480 7.97593 7.97924 7.99494 8.00119 8.01473 8.02732 8.05531 8.10273 8.10417 8.16306 8.18887 8.19011 8.19909 8.25440 8.27489 8.27788 8.28674 8.29742 8.29924 8.31232 8.35588 8.36835 8.39594 8.40149 8.44211 8.44773 8.46301 8.46967 8.49863 8.54534 8.58369 8.58942 8.62186 8.72331 8.84087 8.86249 8.91125 9.36588 9.37883 9.39570 10.10758 10.20597 10.21257 10.89865 10.90934 11.18102 14.44787 14.45779 14.47181 14.47743 14.49474 14.50821 14.60847 14.63230 14.70412 14.80444 14.97395 15.08572 15.09625 15.11829 15.25174 23.97793 24.00900 24.09204 24.32220 24.40382 24.51492 24.52849 24.62173 24.95156 24.95671 24.96673 24.96900 24.97530 24.99127 25.10722 25.24914 25.34986 25.37512 25.39118 25.39909 25.40550 25.41007 25.78176 25.79246 25.81245 26.30210 27.13989 28.36403 37.03367 50.27515 50.30055 50.52259 216.13236</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">-0.936372 -0.480696 -0.728199 -0.808557 -1.104495 -0.321962 0.067335 1.442594 -0.476207 -0.461707 0.658505 -0.559106 -0.393521 0.630932 -0.853394 -0.793675 0.960339 1.809216 -0.718778 -0.582296 0.236244 0.687926 -0.089108 -0.246748 0.648104 -0.314577 0.400272 -0.134421 -0.372480 -0.636695 0.136681 0.114598 0.152165 0.146990 0.166802 0.146853 0.164231 0.153670 0.150848 0.139373 0.184498 0.141925 0.139997 0.186201 0.142314 0.139171 0.148855 0.145055 0.360075 0.133944 0.145453 0.131828</array>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1638</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4666 0.9161 -17.7796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4090 -14.8449 6.4359 2.4666 0.9161 -17.7796</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.5582 53.9406 50.4984 23.6428 -5.3763 -42.7650 -10.2007 41.8505 39.5867 7.2240</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8145.7657 -5971.0575 -2392.9992 138.0055 101.9503 -139.6636 -287.5794 -8.2733 -157.0828 -2326.7696 -1747.0221 -1464.1465 27.9388 6.8227 -39.3473</array>
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               <property dictRef="cc:virtualorbs">
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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
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               </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-HAMILTON10</scalar>
                           <formula concise="C 25.0 H 22.0 Cl 1.0 N 1.0 O 3.0" formalCharge="0">
                              <atomArray count="25.0 22.0 1.0 1.0 3.0" elementType="C H Cl N O"/>
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                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2024-10-11T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single Point Fenvalerate CONF11 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>
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                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1707.0322907</scalar>
                           <scalar dataType="xsd:string">RMSD=3.981e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.2635238,-1.092117,-0.5359192</scalar>
                           <scalar dataType="xsd:string">Quadrupole=2.2707853,-3.0833518,0.8125666,-6.5323944,-6.8461106,-13.1625899</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C25H22Cl1N1O3)]</scalar>
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