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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
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      <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-IRENE4011</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">bicyclo_naphtoxanthene</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=modredundant</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-0.01079"/>
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                        x3="0.47702"
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                        z3="0.3203"/>
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                        id="a3"
                        x3="-0.8935"
                        y3="3.57308"
                        z3="0.28327"/>
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                        id="a4"
                        x3="-1.75576"
                        y3="2.48569"
                        z3="0.00403"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.15713"
                        y3="1.26017"
                        z3="-0.32584"/>
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                        x3="0.2401"
                        y3="1.18844"
                        z3="-0.41486"/>
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                        x3="1.09809"
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                        z3="0.63005"/>
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                        x3="-1.32259"
                        y3="4.53832"
                        z3="0.53273"/>
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                        x3="-1.92386"
                        y3="0.05658"
                        z3="-0.35143"/>
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                        x3="0.78855"
                        y3="-0.00267"
                        z3="-0.84106"/>
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                        x3="-1.20896"
                        y3="-1.17533"
                        z3="-0.29683"/>
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                        x3="0.18454"
                        y3="-1.12305"
                        z3="-0.3976"/>
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                        x3="-1.83331"
                        y3="-2.37977"
                        z3="0.05787"/>
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                        x3="0.98917"
                        y3="-2.15074"
                        z3="0.01933"/>
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                        x3="-1.00289"
                        y3="-3.49135"
                        z3="0.34843"/>
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                        x3="0.37322"
                        y3="-3.3707"
                        z3="0.3683"/>
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                        x3="-1.45798"
                        y3="-4.43916"
                        z3="0.61366"/>
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                        id="a18"
                        x3="0.97746"
                        y3="-4.21877"
                        z3="0.66898"/>
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                        x3="2.39898"
                        y3="-1.82455"
                        z3="0.12412"/>
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                        id="a20"
                        x3="3.0863"
                        y3="-2.49897"
                        z3="1.23278"/>
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                        id="a21"
                        x3="3.21932"
                        y3="-3.56707"
                        z3="1.03824"/>
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                        x3="4.0675"
                        y3="-2.03775"
                        z3="1.35567"/>
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                        id="a23"
                        x3="2.51172"
                        y3="-2.36072"
                        z3="2.14842"/>
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                        x3="3.12586"
                        y3="-1.98289"
                        z3="-1.15079"/>
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                        x3="4.12807"
                        y3="-1.56739"
                        z3="-1.03391"/>
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                        x3="3.19278"
                        y3="-3.03916"
                        z3="-1.42838"/>
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                        y3="-1.42604"
                        z3="-1.9268"/>
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                        x3="-3.26297"
                        y3="-2.35199"
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                        x3="-3.79037"
                        y3="-3.27585"
                        z3="0.38375"/>
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                        x3="-3.9567"
                        y3="-1.18065"
                        z3="0.06589"/>
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                        x3="-5.0344"
                        y3="-1.18461"
                        z3="0.19517"/>
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                        x3="-3.29443"
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                        z3="-0.12723"/>
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                        x3="-3.9233"
                        y3="1.35635"
                        z3="0.03332"/>
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                        id="a34"
                        x3="-3.18663"
                        y3="2.50261"
                        z3="0.11219"/>
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                        x3="-5.00044"
                        y3="1.39731"
                        z3="0.15859"/>
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                        id="a36"
                        x3="-3.68294"
                        y3="3.4491"
                        z3="0.30095"/>
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                        id="a37"
                        x3="2.51758"
                        y3="-0.46173"
                        z3="0.4103"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.67703"
                        y3="0.45505"
                        z3="0.67708"/>
                  <atom elementType="B"
                        id="a39"
                        x3="2.73283"
                        y3="1.92736"
                        z3="0.19912"/>
                  <atom elementType="C"
                        id="a40"
                        x3="3.3561"
                        y3="2.6060"
                        z3="1.51319"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.19554"
                        y3="1.99544"
                        z3="2.3771"/>
                  <atom elementType="C"
                        id="a42"
                        x3="2.70626"
                        y3="2.96037"
                        z3="-1.02887"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.11775"
                        y3="2.58319"
                        z3="-1.83899"/>
                  <atom elementType="C"
                        id="a44"
                        x3="2.13208"
                        y3="4.33097"
                        z3="-0.62454"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.21039"
                        y3="4.99759"
                        z3="-1.45783"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.10431"
                        y3="4.2190"
                        z3="-0.34879"/>
                  <atom elementType="C"
                        id="a47"
                        x3="4.19638"
                        y3="3.10925"
                        z3="-1.38814"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.59643"
                        y3="2.1538"
                        z3="-1.65642"/>
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                        id="a49"
                        x3="4.30455"
                        y3="3.78356"
                        z3="-2.21186"/>
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                        id="a50"
                        x3="4.84579"
                        y3="2.7551"
                        z3="1.15225"/>
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                        id="a51"
                        x3="5.26131"
                        y3="1.79122"
                        z3="0.94448"/>
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                        id="a52"
                        x3="5.37347"
                        y3="3.20064"
                        z3="1.96954"/>
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                        id="a53"
                        x3="2.75059"
                        y3="3.99368"
                        z3="1.79495"/>
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                        id="a54"
                        x3="1.70933"
                        y3="3.88907"
                        z3="2.01794"/>
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                        id="a55"
                        x3="3.25601"
                        y3="4.42739"
                        z3="2.63242"/>
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                        id="a56"
                        x3="4.97293"
                        y3="3.67908"
                        z3="-0.12933"/>
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                        id="a57"
                        x3="4.56638"
                        y3="4.63983"
                        z3="0.10853"/>
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                        id="a58"
                        x3="6.0087"
                        y3="3.77223"
                        z3="-0.38112"/>
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                        id="a59"
                        x3="2.90933"
                        y3="4.9150"
                        z3="0.5705"/>
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                        id="a60"
                        x3="3.94512"
                        y3="5.0079"
                        z3="0.31866"/>
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                        id="a61"
                        x3="2.51108"
                        y3="5.87961"
                        z3="0.80678"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a46" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
               </bondArray>
               <formula concise="C28H30BNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.11669999999975</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/C28H28BNO.2H/c1-30(2)20-12-10-16-7-6-15-8-9-17-14-22-26(28-25(17)23(15)24(16)27(20)31-28)29-18-4-3-5-19(29)21(32-22)13-11-18;;/h6-10,12,14,18-19,21-22H,3-5,11,13H2,1-2H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,24,56,50,47,30,28,33,34,15,53,16,59,3,32,13,4,40,42,14,44,2,9,11,5,1,12,6,39,19,10,46;37;38/E:(1,2);;/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,20.3,23.3,24.3,25.3,26.3,27.3,28.3,32.2;;/rA:61nC3CC3C3C3C3HHC3OC3C3C3C3C3C3HHNCHHHCHHHC3HC3HC3C3C3HHH0H0BCHCHCHH2CHHCHHCHHCHHCHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s14;s19;s20;s20;s20;s19;s24;s24;s24;s13;s28;s28;s30;s9s30;s32;s4s33;s33;s34;;;s1;s39;s40;s39;s42;s42;s44;s2s44;s42;s47;s47;s40;s50;s50;s40;s53;s53;s47s50;s56;s56;s44s53;s59;s59;/rC:1.1094,2.1668,-.0108;.477,3.3962,.3203;-.8935,3.5731,.2833;-1.7558,2.4857,.004;-1.1571,1.2602,-.3258;.2401,1.1884,-.4149;1.0981,4.2315,.63;-1.3226,4.5383,.5327;-1.9239,.0566,-.3514;.7885,-.0027,-.8411;-1.209,-1.1753,-.2968;.1845,-1.1231,-.3976;-1.8333,-2.3798,.0579;.9892,-2.1507,.0193;-1.0029,-3.4914,.3484;.3732,-3.3707,.3683;-1.458,-4.4392,.6137;.9775,-4.2188,.669;2.399,-1.8245,.1241;3.0863,-2.499,1.2328;3.2193,-3.5671,1.0382;4.0675,-2.0377,1.3557;2.5117,-2.3607,2.1484;3.1259,-1.9829,-1.1508;4.1281,-1.5674,-1.0339;3.1928,-3.0392,-1.4284;2.6044,-1.426,-1.9268;-3.263,-2.352,.1712;-3.7904,-3.2759,.3837;-3.9567,-1.1806,.0659;-5.0344,-1.1846,.1952;-3.2944,.0772,-.1272;-3.9233,1.3563,.0333;-3.1866,2.5026,.1122;-5.0004,1.3973,.1586;-3.6829,3.4491,.3009;2.5176,-.4617,.4103;2.677,.4551,.6771;2.7328,1.9274,.1991;3.3561,2.606,1.5132;3.1955,1.9954,2.3771;2.7063,2.9604,-1.0289;2.1178,2.5832,-1.839;2.1321,4.331,-.6245;2.2104,4.9976,-1.4578;1.1043,4.219,-.3488;4.1964,3.1092,-1.3881;4.5964,2.1538,-1.6564;4.3045,3.7836,-2.2119;4.8458,2.7551,1.1522;5.2613,1.7912,.9445;5.3735,3.2006,1.9695;2.7506,3.9937,1.795;1.7093,3.8891,2.0179;3.256,4.4274,2.6324;4.9729,3.6791,-.1293;4.5664,4.6398,.1085;6.0087,3.7722,-.3811;2.9093,4.915,.5705;3.9451,5.0079,.3187;2.5111,5.8796,.8068;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.02/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=bicyclo_naphtoxanthene.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=bicyclo_naphtoxanthene.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=120,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</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=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</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=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,96=20/1</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">bicyclo_naphtoxanthene</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H38        and H37        Dist= 1.83D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H37        and N19        Dist= 2.64D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H38        and B39        Dist= 2.93D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">The following ModRedundant input section has been read:</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">B      38      39 F</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">B      37      38 F</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">B      19      37 F</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 1 1 2 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 20 24 24 24 28 28 30 30 32 33 33 34 37 38 39 39 40 40 40 42 42 42 44 44 44 47 47 47 50 50 50 53 53 53 56 56 57 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 6 39 3 7 46 4 8 5 34 6 9 10 11 32 12 12 13 14 15 28 16 19 16 17 18 20 24 37 21 22 23 25 26 27 29 30 31 32 33 34 35 36 38 39 40 42 41 50 53 43 44 47 45 46 59 48 49 56 51 52 56 54 55 59 57 58 60 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">1.4216 1.3698 1.6544 1.3824 1.086 1.2322 1.4156 1.0854 1.4032 1.4351 1.4019 1.4273 1.3788 1.4254 1.3889 1.3479 1.3981 1.4023 1.3702 1.4176 1.4344 1.4105 1.4508 1.3815 1.0843 1.0839 1.4685 1.4761 1.3976 1.0938 1.0911 1.0898 1.0912 1.0942 1.0882 1.0848 1.3654 1.0854 1.4346 1.4344 1.3648 1.0852 1.0853 0.968 1.549 1.6049 1.6049 1.07 1.54 1.54 1.07 1.54 1.54 1.07 1.07 1.5406 1.07 1.07 1.585 1.07 1.07 1.585 1.07 1.07 1.5406 1.07 1.07 0.7521 1.07 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="134">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">2 2 6 1 1 1 3 3 7 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 14 14 14 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 13 13 29 28 28 31 9 9 30 32 32 34 4 4 33 37 1 1 1 38 38 40 39 39 39 41 41 50 39 39 39 43 43 44 42 42 42 45 45 46 2 42 42 42 48 48 49 40 40 40 51 51 52 40 40 40 54 54 55 47 47 47 50 50 57 56 44 44 44 53 53 60 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 32 32 32 33 33 33 34 34 34 38 39 39 39 39 39 39 40 40 40 40 40 40 42 42 42 42 42 42 44 44 44 44 44 44 46 47 47 47 47 47 47 50 50 50 50 50 50 53 53 53 53 53 53 56 56 56 56 56 56 57 59 59 59 59 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">6 39 39 3 7 46 7 46 46 4 8 8 5 34 34 6 9 9 5 10 10 11 32 32 12 12 13 13 11 14 14 15 28 28 16 19 19 16 17 17 15 18 18 20 24 37 24 37 37 21 22 23 22 23 23 25 26 27 26 27 27 29 30 30 31 32 32 30 33 33 34 35 35 33 36 36 39 38 40 42 40 42 42 41 50 53 50 53 53 43 44 47 44 47 47 45 46 59 46 59 59 44 48 49 56 49 56 56 51 52 56 52 56 56 54 55 59 55 59 59 50 57 58 57 58 58 60 53 60 61 60 61 61 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="134">113.8336 122.1522 123.8355 123.0565 118.5004 102.9762 118.4375 113.8742 49.4665 120.7224 119.9729 119.1869 117.2186 125.6918 116.9603 118.9994 120.7648 119.4141 125.2573 117.1154 117.4043 117.3027 120.9755 120.1046 115.9836 117.699 121.9194 119.6122 120.0951 117.4133 122.3663 117.6803 116.5595 125.6497 117.8758 115.0865 126.9367 121.1949 119.3193 119.3975 120.4616 120.1289 119.4034 113.9595 113.0792 108.4505 111.8594 104.6871 103.8673 111.7851 108.167 109.2257 108.8714 109.7208 109.018 108.5976 110.6586 108.9684 109.7899 108.7629 110.0219 118.9165 121.1246 119.9131 119.4808 121.8706 118.5274 117.6611 117.6415 124.3632 121.2502 118.8001 119.8271 121.5956 118.6444 119.7137 145.1945 98.1284 115.0726 78.0825 99.3967 147.9195 111.1456 111.1933 102.9854 112.2177 112.9313 107.9054 109.6311 111.1933 112.2177 102.9854 107.9054 112.9313 109.6311 108.8274 109.4298 110.6681 109.6449 109.3295 108.9278 134.3332 109.5076 109.7754 108.8765 109.3848 109.6925 109.5905 109.5076 109.7754 108.8765 109.3848 109.6925 109.5905 109.4298 108.8274 110.6681 109.6449 108.9278 109.3295 113.1578 108.2521 108.5821 108.2521 108.5821 109.9955 144.6295 109.7453 109.7997 108.9823 109.7997 108.9823 109.5118 145.3796</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">A135 A136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">185.6503</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">177.0604</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="231">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="231">6 6 6 39 39 39 2 2 39 39 2 2 2 6 6 6 1 1 7 7 46 46 1 3 7 2 2 8 8 3 3 34 34 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 32 32 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 28 28 11 11 15 15 12 12 19 19 12 12 12 16 16 16 13 13 17 17 14 14 14 24 24 24 37 37 37 14 14 14 20 20 20 37 37 37 14 20 24 13 13 29 29 28 28 31 31 9 9 30 30 32 32 35 35 37 37 37 1 1 1 38 38 38 42 42 42 1 1 1 38 38 38 40 40 40 39 39 39 41 41 41 53 53 53 39 39 39 41 41 41 50 50 50 39 39 39 43 43 43 47 47 47 39 39 39 43 43 43 44 44 44 42 45 59 42 42 42 45 45 45 46 46 46 42 42 42 48 48 48 49 49 49 40 40 40 51 51 51 52 52 52 40 40 40 54 54 54 55 55 55 47 50 58 56 44 53 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="231">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 28 28 28 28 30 30 30 30 32 32 32 32 33 33 33 33 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 50 50 50 50 50 50 50 50 50 53 53 53 53 53 53 53 53 53 56 56 56 57 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="231">2 2 2 2 2 2 6 6 6 6 39 39 39 39 39 39 3 3 3 3 3 3 46 46 46 4 4 4 4 5 5 5 5 34 34 34 34 6 6 6 6 9 9 9 9 10 10 11 11 11 11 32 32 32 32 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 28 28 28 28 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 38 38 38 30 30 30 30 32 32 32 32 33 33 33 33 34 34 34 34 39 39 39 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 50 50 50 50 50 50 50 50 50 53 53 53 53 53 53 53 53 53 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 46 46 46 59 59 59 59 59 59 59 59 59 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 59 59 59 59 59 59 59 59 59 57 57 57 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="231">3 7 46 3 7 46 5 10 5 10 38 40 42 38 40 42 4 8 4 8 4 8 44 44 44 5 34 5 34 6 9 6 9 33 36 33 36 1 10 1 10 11 32 11 32 12 12 12 13 12 13 30 33 30 33 11 14 10 14 10 14 15 28 15 28 16 19 16 19 16 17 16 17 29 30 29 30 15 18 15 18 20 24 37 20 24 37 14 18 14 18 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 39 39 39 31 32 31 32 9 33 9 33 34 35 34 35 4 36 4 36 1 40 42 41 50 53 41 50 53 41 50 53 43 44 47 43 44 47 43 44 47 51 52 56 51 52 56 51 52 56 54 55 59 54 55 59 54 55 59 45 46 59 45 46 59 45 46 59 48 49 56 48 49 56 48 49 56 2 2 2 53 60 61 53 60 61 53 60 61 50 57 58 50 57 58 50 57 58 47 57 58 47 57 58 47 57 58 44 60 61 44 60 61 44 60 61 60 60 60 59 57 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="231">2.1727 -178.7024 -128.0317 -173.1418 5.9831 56.6539 -9.9611 175.6248 165.2629 -9.1511 141.8231 37.4104 -70.5465 -33.0158 -137.4286 114.6146 4.8484 -179.1296 -174.277 1.745 130.3714 -53.6066 -37.3961 -172.9676 79.1707 -4.5279 171.1975 179.4192 -4.8554 -2.556 167.0043 -178.6616 -9.1014 -169.2468 8.2691 6.4885 -175.9956 10.4793 -175.1213 -159.2241 15.1753 -161.7529 3.7629 7.7645 173.2803 136.6045 -38.2589 -8.1221 161.7851 -173.77 -3.8627 -169.2289 4.4275 -4.1153 169.5411 38.8012 -137.2254 -15.1754 160.6483 174.6759 -9.5005 -167.4673 8.9299 2.2521 178.6493 -174.2633 9.1356 9.807 -166.7941 4.1919 -179.2448 -171.8418 4.7216 176.285 -6.1772 -7.6417 169.896 -3.085 177.8147 173.0631 -6.0371 144.8712 -85.9132 28.7199 -31.3694 97.8462 -147.5207 -3.8367 175.2701 179.6026 -1.2906 71.8073 -168.3417 -49.8093 -58.0198 61.8312 -179.6364 -169.8658 -50.0148 68.5175 170.836 -68.5904 52.5081 -58.8812 61.6924 -177.2091 53.4785 174.0521 -64.8494 -81.9419 156.4852 39.8372 -177.5821 -1.643 -0.0687 175.8705 6.8853 -166.3048 -177.1382 9.6717 -7.1255 176.9061 166.0658 -9.9026 1.6262 -175.8637 177.5537 0.0638 71.8938 -170.8787 -8.6147 82.1458 -156.6379 -38.8227 -21.4841 99.7322 -142.4526 168.5058 -70.2779 47.5372 -56.0024 64.9661 -177.2187 30.2928 151.2614 -90.9234 -168.5058 -47.5372 70.2779 -59.6478 -179.7513 60.2822 60.3783 -59.7251 -179.6916 -179.2683 60.6283 -59.3382 64.6042 -175.5997 -55.4415 -58.2399 61.5562 -178.2856 178.3949 -61.809 58.3492 175.5997 -64.6042 55.4415 -61.5562 58.2399 178.2856 61.809 -178.3949 -58.3492 59.6478 179.7513 -60.2822 -60.3783 59.7251 179.6916 179.2683 -60.6283 59.3382 42.866 162.1588 -78.2401 -62.6632 58.116 178.0657 177.4793 -61.7415 58.2082 57.6825 178.4617 -61.5885 58.8651 -61.1186 179.4924 -60.9503 179.066 59.6769 178.946 58.9623 -60.4267 -58.8651 61.1186 -179.4924 60.9503 -179.066 -59.6769 -178.946 -58.9623 60.4267 62.6632 -58.116 -178.0657 -57.6825 -178.4617 61.5885 -177.4793 61.7415 -58.2082 61.5055 -61.5055 180.0 0.0 -60.3732 60.3732 180.0</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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 46 out of a maximum of 300</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="437">0.00137 0.00216 0.00267 0.00368 0.00456 0.00526 0.00642 0.00742 0.00904 0.00953 0.01113 0.01409 0.01642 0.01738 0.01741 0.01815 0.01836 0.01877 0.01931 0.01950 0.01971 0.02009 0.02014 0.02047 0.02066 0.02091 0.02100 0.02117 0.02141 0.02159 0.02217 0.02250 0.02301 0.02384 0.02439 0.02515 0.02646 0.02844 0.02993 0.03220 0.03473 0.03512 0.03542 0.03708 0.03793 0.03950 0.04073 0.04291 0.04378 0.04481 0.04548 0.04587 0.04737 0.04920 0.05072 0.05186 0.05397 0.05675 0.05897 0.05959 0.06036 0.06122 0.06166 0.06370 0.06385 0.06538 0.06700 0.06944 0.07170 0.07846 0.08244 0.08682 0.08925 0.08947 0.09269 0.09513 0.09653 0.10192 0.11339 0.13448 0.13950 0.14463 0.15086 0.15241 0.15819 0.15934 0.15964 0.15969 0.15981 0.15989 0.15995 0.16005 0.16029 0.16105 0.16194 0.16222 0.16410 0.17550 0.18827 0.19988 0.20706 0.21717 0.22227 0.22512 0.22598 0.22850 0.23459 0.23500 0.23814 0.23948 0.24156 0.24180 0.24361 0.24380 0.25035 0.25778 0.26765 0.27072 0.27416 0.28068 0.29745 0.31568 0.32540 0.34049 0.34330 0.34387 0.34609 0.34698 0.34843 0.35040 0.35254 0.35346 0.35358 0.35366 0.35380 0.35419 0.35474 0.35545 0.35686 0.36029 0.36585 0.37041 0.37191 0.37213 0.37223 0.37226 0.37229 0.37237 0.37241 0.37257 0.37529 0.37611 0.37971 0.38269 0.38793 0.39568 0.40297 0.40471 0.40939 0.41340 0.42892 0.42948 0.43381 0.43815 0.44147 0.44833 0.45256 0.47119 0.47793 0.48648 0.49126 0.50589 0.50592 0.52199 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.36221014e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="437">2.69030 2.59446 3.05692 2.60919 2.04713 5.93156 2.67128 2.05087 2.65077 2.71092 2.65385 2.69662 2.60477 2.69051 2.62562 2.54952 2.64374 2.65011 2.58821 2.67812 2.70975 2.66566 2.73992 2.60851 2.04897 2.04834 2.77551 2.78908 2.64105 2.06716 2.06275 2.05959 2.05923 2.06780 2.05863 2.05003 2.57971 2.05106 2.70974 2.70937 2.57805 2.05072 2.05079 1.82931 2.92709 3.04190 3.03170 2.07452 2.91009 2.93411 2.07382 2.92188 2.91221 2.07510 2.07401 2.90529 2.06873 2.07643 2.91098 2.07362 2.07581 2.90405 2.06755 2.07598 2.91511 2.06327 2.07209 3.65147 2.06318 2.07099 1.98014 2.21817 2.08342 2.15532 2.07339 1.15056 2.05446 2.31466 1.29208 2.10675 2.09224 2.08251 2.04347 2.19126 2.04663 2.08220 2.10261 2.08670 2.18378 2.05203 2.04492 2.04796 2.11356 2.09652 2.02827 2.05429 2.12731 2.09096 2.09624 2.05493 2.13096 2.05466 2.03595 2.19117 2.06038 2.01685 2.20568 2.11290 2.08330 2.08582 2.10462 2.09422 2.08429 1.98829 1.94673 1.88626 1.95323 1.81315 1.86575 1.95410 1.88646 1.90493 1.90114 1.91475 1.90164 1.90340 1.92834 1.90115 1.90723 1.90416 1.91932 2.07536 2.11376 2.09342 2.08625 2.12663 2.06841 2.05445 2.05472 2.16871 2.11451 2.07384 2.09285 2.12161 2.07001 2.09084 2.50186 1.80307 2.09121 2.06211 1.75893 1.80941 1.88585 1.95800 1.91159 1.89534 1.87793 1.86485 1.95661 1.95214 1.83703 1.94414 1.86794 1.87682 1.98578 1.92495 1.88450 1.99635 1.85204 1.89710 1.90335 2.07869 1.86866 1.92794 2.03189 1.84852 1.87861 1.89873 1.88531 1.92589 1.99323 1.85545 1.90312 1.89578 1.89202 1.90898 2.02958 1.83697 1.89030 1.89633 2.00028 1.91652 1.89719 1.90362 1.90333 1.83566 2.14564 2.00564 1.90107 1.90120 1.91473 1.89623 1.83747 2.12400 3.19907 3.06250 0.03371 -3.11305 -2.17267 -3.04913 0.08730 1.02768 -0.16518 3.05399 2.92264 -0.14137 2.47991 0.54398 -1.81875 -0.59983 -2.53576 1.38470 0.08212 -3.12201 -3.05435 0.02470 1.59696 -1.60718 -0.93034 -2.92375 1.38366 -0.07300 3.00162 3.13079 -0.07778 -0.04727 2.92997 -3.12758 -0.15034 -2.96712 0.13336 0.10739 -3.07532 0.17815 -3.04074 -2.80061 0.26368 -2.84093 0.06179 0.13589 3.03861 2.40678 -0.66350 -0.14509 2.83994 -3.05025 -0.06522 -2.96240 0.07352 -0.06626 2.96966 0.67090 -2.42231 -0.25728 2.83375 3.03748 -0.15467 -2.94086 0.14681 0.04097 3.12864 -3.03431 0.13069 0.15669 -2.96149 0.06296 -3.13079 -3.01940 0.07004 3.08071 -0.09945 -0.11955 2.98347 -0.04883 3.10400 3.06653 -0.06382 2.50682 -1.54449 0.50156 -0.60911 1.62276 -2.61438 -0.06007 3.07035 3.13375 -0.01901 1.25187 -2.93737 -0.87149 -0.97666 1.11729 -3.10002 -2.98334 -0.88939 1.17649 -3.13125 -1.03465 1.07542 -0.88068 1.21592 -2.95720 1.09353 -3.09306 -0.98299 -1.35877 2.82038 0.76082 -3.10414 -0.02955 -0.00151 3.07308 0.11390 -2.91449 -3.09404 0.16076 -0.11812 3.09117 2.91025 -0.16364 0.02725 -3.07274 3.10041 0.00042 1.28832 -2.82343 -0.87262 0.70632 2.79040 -1.35087 -1.25340 0.83068 2.97260 3.13842 -1.06068 1.08124 -0.75645 1.26586 -2.85741 1.22460 -3.03628 -0.87636 3.08098 -1.17990 0.98002 -1.14037 3.12132 0.98005 0.99232 -1.02917 3.11274 3.03775 1.01626 -1.12502 1.31448 -2.97447 -0.81912 -0.80099 1.19324 -2.93460 -2.85424 -0.86001 1.29534 -3.10431 -1.08786 1.03431 -1.02492 0.99153 3.11370 1.04563 3.06208 -1.09894 1.28080 -2.99741 -0.82101 -0.86394 1.14104 -2.96575 -2.92940 -0.92442 1.25198 0.93810 3.00184 -1.24068 -0.79010 1.36579 -2.92185 -2.94967 -0.79378 1.20177 1.32169 -2.80561 -0.81006 0.70902 -1.44045 2.84325 -1.38747 2.74625 0.74677 2.90022 0.75076 -1.24873 -0.78974 1.36664 -2.92064 1.32082 -2.80598 -0.81008 -2.94732 -0.79094 1.20496 0.67248 -1.47612 2.80691 -1.46203 2.67256 0.67241 2.83437 0.68577 -1.31438 0.93171 -1.27361 2.97017 0.29910 -1.28223 0.92686 2.96431</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000032 0.000004 0.001566 0.000231</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">-3.351564e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 1 1 2 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 20 24 24 24 28 28 30 30 32 33 33 34 37 38 39 39 40 40 40 42 42 42 44 44 44 47 47 47 50 50 50 53 53 53 56 56 57 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 6 39 3 7 46 4 8 5 34 6 9 10 11 32 12 12 13 14 15 28 16 19 16 17 18 20 24 37 21 22 23 25 26 27 29 30 31 32 33 34 35 36 38 39 40 42 41 50 53 43 44 47 45 46 59 48 49 56 51 52 56 54 55 59 57 58 60 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">1.4236 1.3729 1.6177 1.3807 1.0833 3.1388 1.4136 1.0853 1.4027 1.4346 1.4043 1.427 1.3784 1.4238 1.3894 1.3491 1.399 1.4024 1.3696 1.4172 1.4339 1.4106 1.4499 1.3804 1.0843 1.0839 1.4688 1.4759 1.3976 1.0939 1.0916 1.0899 1.0897 1.0942 1.0894 1.0848 1.3651 1.0854 1.4339 1.4337 1.3642 1.0852 1.0852 0.968 1.549 1.6097 1.6043 1.0978 1.5399 1.5526 1.0974 1.5462 1.5411 1.0981 1.0975 1.5374 1.0947 1.0988 1.5404 1.0973 1.0985 1.5367 1.0941 1.0986 1.5426 1.0918 1.0965 1.9324 1.0918 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0047|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0011|-DE/DX =   -0.0057|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="134">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">2 2 6 1 1 1 3 3 7 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 14 14 14 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 13 13 29 28 28 31 9 9 30 32 32 34 4 4 33 37 1 1 1 38 38 40 39 39 39 41 41 50 39 39 39 43 43 44 42 42 42 45 45 46 2 42 42 42 48 48 49 40 40 40 51 51 52 40 40 40 54 54 55 47 47 47 50 50 57 56 44 44 44 53 53 60 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 32 32 32 33 33 33 34 34 34 38 39 39 39 39 39 39 40 40 40 40 40 40 42 42 42 42 42 42 44 44 44 44 44 44 46 47 47 47 47 47 47 50 50 50 50 50 50 53 53 53 53 53 53 56 56 56 56 56 56 57 59 59 59 59 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">6 39 39 3 7 46 7 46 46 4 8 8 5 34 34 6 9 9 5 10 10 11 32 32 12 12 13 13 11 14 14 15 28 28 16 19 19 16 17 17 15 18 18 20 24 37 24 37 37 21 22 23 22 23 23 25 26 27 26 27 27 29 30 30 31 32 32 30 33 33 34 35 35 33 36 36 39 38 40 42 40 42 42 41 50 53 50 53 53 43 44 47 44 47 47 45 46 59 46 59 59 44 48 49 56 49 56 56 51 52 56 52 56 56 54 55 59 55 59 59 50 57 58 57 58 58 60 53 60 61 60 61 61 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="134">113.4538 127.0943 119.3691 123.4895 118.7921 65.9261 117.7179 132.624 74.0188 120.7089 119.8749 119.3205 117.0825 125.5503 117.2627 119.3004 120.4711 119.5598 125.1227 117.5695 117.1672 117.3389 121.0983 120.1219 116.2154 117.7013 121.8862 119.8033 120.109 117.7355 122.0944 117.7234 116.6507 125.5449 118.0511 115.5536 126.3797 121.0598 119.3629 119.5103 120.5864 119.9865 119.424 113.9251 111.54 108.0823 111.9082 103.8891 106.8864 111.9608 108.0874 109.1447 108.9307 109.7059 108.9525 109.0576 110.4827 108.9267 109.2744 109.1032 109.971 118.9098 121.1099 119.9434 119.533 121.847 118.5119 117.7114 117.7264 124.2587 121.153 118.8212 119.9121 121.5598 118.602 119.7964 143.3227 103.3113 119.8158 118.1535 100.7683 103.6843 108.0455 112.1822 109.5274 108.5978 107.597 106.8473 112.105 111.8509 105.2553 111.3948 107.0239 107.5329 113.7726 110.2918 107.9744 114.3872 106.1132 108.695 109.0495 119.0973 107.0718 110.4591 116.417 105.9137 107.6346 108.7904 108.0243 110.3428 114.2039 106.3102 109.0363 108.6226 108.4057 109.3757 116.287 105.2483 108.3082 108.6509 114.6029 109.8084 108.7012 109.0735 109.0531 105.1763 122.9476 114.9164 108.9245 108.9266 109.7082 108.6448 105.2789 121.676</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">A135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">183.3021</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="230">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="230">6 6 6 39 39 39 2 2 39 39 2 2 2 6 6 6 1 1 7 7 46 46 1 3 7 2 2 8 8 3 3 34 34 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 32 32 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 28 28 11 11 15 15 12 12 19 19 12 12 12 16 16 16 13 13 17 17 14 14 14 24 24 24 37 37 37 14 14 14 20 20 20 37 37 37 14 20 24 13 13 29 29 28 28 31 31 9 9 30 30 32 32 35 35 37 37 37 1 1 1 38 38 38 42 42 42 1 1 1 38 38 38 40 40 40 39 39 39 41 41 41 53 53 53 39 39 39 41 41 41 50 50 50 39 39 39 43 43 43 47 47 47 39 39 39 43 43 43 44 44 44 42 45 59 42 42 42 45 45 45 46 46 46 42 42 42 48 48 48 49 49 49 40 40 40 51 51 51 52 52 52 40 40 40 54 54 54 55 55 55 47 50 58 56 44 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="230">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 28 28 28 28 30 30 30 30 32 32 32 32 33 33 33 33 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 50 50 50 50 50 50 50 50 50 53 53 53 53 53 53 53 53 53 56 56 56 57 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="230">2 2 2 2 2 2 6 6 6 6 39 39 39 39 39 39 3 3 3 3 3 3 46 46 46 4 4 4 4 5 5 5 5 34 34 34 34 6 6 6 6 9 9 9 9 10 10 11 11 11 11 32 32 32 32 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 28 28 28 28 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 38 38 38 30 30 30 30 32 32 32 32 33 33 33 33 34 34 34 34 39 39 39 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 50 50 50 50 50 50 50 50 50 53 53 53 53 53 53 53 53 53 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 46 46 46 59 59 59 59 59 59 59 59 59 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 59 59 59 59 59 59 59 59 59 57 57 57 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="230">3 7 46 3 7 46 5 10 5 10 38 40 42 38 40 42 4 8 4 8 4 8 44 44 44 5 34 5 34 6 9 6 9 33 36 33 36 1 10 1 10 11 32 11 32 12 12 12 13 12 13 30 33 30 33 11 14 10 14 10 14 15 28 15 28 16 19 16 19 16 17 16 17 29 30 29 30 15 18 15 18 20 24 37 20 24 37 14 18 14 18 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 39 39 39 31 32 31 32 9 33 9 33 34 35 34 35 4 36 4 36 1 40 42 41 50 53 41 50 53 41 50 53 43 44 47 43 44 47 43 44 47 51 52 56 51 52 56 51 52 56 54 55 59 54 55 59 54 55 59 45 46 59 45 46 59 45 46 59 48 49 56 48 49 56 48 49 56 2 2 2 53 60 61 53 60 61 53 60 61 50 57 58 50 57 58 50 57 58 47 57 58 47 57 58 47 57 58 44 60 61 44 60 61 44 60 61 60 60 60 59 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="230">1.9379 -178.3548 -124.4852 -174.6996 5.0077 58.8773 -9.4669 174.9785 167.4557 -8.0988 142.082 31.1736 -104.1934 -34.3782 -145.2866 79.3464 4.7008 -178.8794 -175.0095 1.4104 91.5008 -92.0793 -53.3075 -167.5223 79.2769 -4.1841 171.9831 179.3764 -4.4564 -2.7038 167.8836 -179.1962 -8.6088 -170.0104 7.6348 6.1506 -176.2042 10.2042 -174.225 -160.4701 15.1007 -162.7788 3.5365 7.7844 174.0996 137.912 -38.0018 -8.3105 162.7169 -174.7656 -3.7382 -169.7342 4.2125 -3.7958 170.1509 38.4274 -138.7914 -14.737 162.3572 174.0413 -8.8645 -168.4961 8.4137 2.3473 179.257 -173.8586 7.487 8.9814 -169.673 3.6088 -179.3816 -172.9963 4.0132 176.5108 -5.6996 -6.8515 170.9381 -2.7999 177.8466 175.6922 -3.6613 143.6366 -88.4868 28.7318 -34.8884 92.9882 -149.7932 -3.4421 175.915 179.5527 -1.0902 71.7588 -168.2617 -49.8989 -55.9286 64.0509 -177.5862 -170.8869 -50.9074 67.4554 -179.3714 -59.2493 61.6493 -50.4194 69.7027 -169.3987 62.6888 -177.1891 -56.2905 -77.8475 161.5913 43.5967 -177.8541 -1.6927 -0.0871 176.0743 6.5259 -166.9893 -177.2749 9.2099 -6.7656 177.1134 166.7487 -9.3723 1.5604 -176.0572 177.6395 0.0219 73.8154 -161.7756 -50.0079 40.4766 159.8838 -77.391 -71.8023 47.6049 170.3301 179.8228 -60.77 61.9552 -43.3478 72.5214 -163.7259 70.172 -173.9588 -50.2061 176.526 -67.6048 56.1479 -65.3266 178.8488 56.1613 56.8644 -58.9602 178.3524 174.0574 58.2329 -64.4546 75.3204 -170.4214 -46.9298 -45.8856 68.3726 -168.1358 -163.5266 -49.2684 74.2232 -177.8664 -62.333 59.2562 -58.7247 56.8088 178.3979 59.9045 175.4379 -62.9729 73.3799 -171.7407 -47.0456 -49.5077 65.3717 -169.9333 -167.845 -52.9656 71.7294 53.7559 171.9998 -71.0821 -45.2533 78.2755 -167.3902 -168.991 -45.4622 68.8721 75.7436 -160.7276 -46.3933 40.6325 -82.525 162.9123 -79.4919 157.3506 42.7879 166.1736 43.0161 -71.5466 -45.2601 78.2915 -167.3487 75.668 -160.7804 -46.4206 -168.8792 -45.3276 69.0322 38.5148 -84.596 160.8039 -83.7866 153.1025 38.5025 162.3812 39.2704 -75.3297 53.3858 -72.9669 170.1818 17.1285 -73.4619 53.1147</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="230">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">59</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">60</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">61</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.109409"
                                 y3="2.16684"
                                 z3="-0.010789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.477017"
                                 y3="3.396182"
                                 z3="0.320296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.893496"
                                 y3="3.573079"
                                 z3="0.283267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.755756"
                                 y3="2.485692"
                                 z3="0.004034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.157128"
                                 y3="1.260172"
                                 z3="-0.325836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.240098"
                                 y3="1.18844"
                                 z3="-0.41486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.098092"
                                 y3="4.231474"
                                 z3="0.630052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.322588"
                                 y3="4.538322"
                                 z3="0.532733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.923864"
                                 y3="0.05658"
                                 z3="-0.351429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.788545"
                                 y3="-0.002673"
                                 z3="-0.841058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.208957"
                                 y3="-1.175327"
                                 z3="-0.296827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.184539"
                                 y3="-1.123049"
                                 z3="-0.397595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.833307"
                                 y3="-2.379769"
                                 z3="0.057874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.989172"
                                 y3="-2.150735"
                                 z3="0.019329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.002892"
                                 y3="-3.491353"
                                 z3="0.348433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.373216"
                                 y3="-3.370699"
                                 z3="0.368296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.45798"
                                 y3="-4.439158"
                                 z3="0.61366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.977455"
                                 y3="-4.218773"
                                 z3="0.66898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="2.398981"
                                 y3="-1.824545"
                                 z3="0.124123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.0863"
                                 y3="-2.498971"
                                 z3="1.232779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.219316"
                                 y3="-3.567069"
                                 z3="1.038238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.067499"
                                 y3="-2.037747"
                                 z3="1.355665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.511718"
                                 y3="-2.360717"
                                 z3="2.148423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.125855"
                                 y3="-1.98289"
                                 z3="-1.150788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.128074"
                                 y3="-1.567386"
                                 z3="-1.033914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.192783"
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                                 id="a38"
                                 x3="2.677029"
                                 y3="0.455053"
                                 z3="0.677075">
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                                 y3="1.927363"
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                                 y3="3.10925"
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                                 id="a48"
                                 x3="4.596426"
                                 y3="2.1538"
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                                 id="a49"
                                 x3="4.304547"
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                                 z3="-2.211857">
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                        <bondArray>
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                           <bond atomRefs2="a42 a47" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a44 a59" order="S"/>
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                           <bond atomRefs2="a50 a51" order="S"/>
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                           <bond atomRefs2="a53 a59" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
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                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                        </bondArray>
                        <formula concise="C28H30BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.11669999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C28H28BNO.2H/c1-30(2)20-12-10-16-7-6-15-8-9-17-14-22-26(28-25(17)23(15)24(16)27(20)31-28)29-18-4-3-5-19(29)21(32-22)13-11-18;;/h6-10,12,14,18-19,21-22H,3-5,11,13H2,1-2H3;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,24,56,50,47,30,28,33,34,15,53,16,59,3,32,13,4,40,42,14,44,2,9,11,5,1,12,6,39,19,10,46;37;38/E:(1,2);;/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,20.3,23.3,24.3,25.3,26.3,27.3,28.3,32.2;;/rA:61nC3CC3C3C3C3HHC3OC3C3C3C3C3C3HHNCHHHCHHHC3HC3HC3C3C3HHH0H0BCHCHCHH2CHHCHHCHHCHHCHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s14;s19;s20;s20;s20;s19;s24;s24;s24;s13;s28;s28;s30;s9s30;s32;s4s33;s33;s34;;;s1;s39;s40;s39;s42;s42;s44;s2s44;s42;s47;s47;s40;s50;s50;s40;s53;s53;s47s50;s56;s56;s44s53;s59;s59;/rC:1.1094,2.1668,-.0108;.477,3.3962,.3203;-.8935,3.5731,.2833;-1.7558,2.4857,.004;-1.1571,1.2602,-.3258;.2401,1.1884,-.4149;1.0981,4.2315,.6301;-1.3226,4.5383,.5327;-1.9239,.0566,-.3514;.7885,-.0027,-.8411;-1.209,-1.1753,-.2968;.1845,-1.123,-.3976;-1.8333,-2.3798,.0579;.9892,-2.1507,.0193;-1.0029,-3.4914,.3484;.3732,-3.3707,.3683;-1.458,-4.4392,.6137;.9775,-4.2188,.669;2.399,-1.8245,.1241;3.0863,-2.499,1.2328;3.2193,-3.5671,1.0382;4.0675,-2.0377,1.3557;2.5117,-2.3607,2.1484;3.1259,-1.9829,-1.1508;4.1281,-1.5674,-1.0339;3.1928,-3.0392,-1.4284;2.6044,-1.426,-1.9268;-3.263,-2.352,.1712;-3.7904,-3.2759,.3838;-3.9567,-1.1807,.0659;-5.0344,-1.1846,.1952;-3.2944,.0772,-.1272;-3.9233,1.3563,.0333;-3.1866,2.5026,.1122;-5.0004,1.3973,.1586;-3.6829,3.4491,.301;2.5176,-.4617,.4103;2.677,.4551,.6771;2.7328,1.9274,.1991;3.3561,2.606,1.5132;3.1955,1.9954,2.3771;2.7063,2.9604,-1.0289;2.1178,2.5832,-1.839;2.1321,4.331,-.6245;2.2104,4.9976,-1.4578;1.1043,4.219,-.3488;4.1964,3.1092,-1.3881;4.5964,2.1538,-1.6564;4.3045,3.7836,-2.2119;4.8458,2.7551,1.1523;5.2613,1.7912,.9445;5.3735,3.2006,1.9695;2.7506,3.9937,1.795;1.7093,3.8891,2.0179;3.256,4.4274,2.6324;4.9729,3.6791,-.1293;4.5664,4.6398,.1085;6.0087,3.7722,-.3811;2.9093,4.915,.5705;3.9451,5.0079,.3187;2.5111,5.8796,.8068;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2447872 0.1299118 0.0921670</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5154 -6.1148 1.0490</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6946</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-173.2652 -169.1069 -191.9399</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.3748 -1.6493 -2.1769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8388 8.9971 -13.8359 -15.3748 -1.6493 -2.1769</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-422.6490 -513.5343 -39.6023 -118.4771 -229.0547 0.3009 -110.1923 -176.8808 11.6516 0.2530</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8518.8102 -8003.1028 -938.3093 -1850.6080 -174.8455 -1671.3543 -119.8619 -127.5036 -106.5351 -2730.9200 -1672.6993 -1612.9849 -24.7662 -44.6979 -579.5433</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.575448"
                                 y3="2.503254"
                                 z3="0.350459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.228494"
                                 y3="3.570189"
                                 z3="0.842455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.608697"
                                 y3="3.537329"
                                 z3="0.862952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.308886"
                                 y3="2.372353"
                                 z3="0.474711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.545499"
                                 y3="1.300656"
                                 z3="-0.011459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.155413"
                                 y3="1.450848"
                                 z3="-0.14275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.260165"
                                 y3="4.457079"
                                 z3="1.227375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.164326"
                                 y3="4.392217"
                                 z3="1.234792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.133342"
                                 y3="0.011372"
                                 z3="-0.180322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.535851"
                                 y3="0.417375"
                                 z3="-0.737719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.250362"
                                 y3="-1.098065"
                                 z3="-0.309029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.116455"
                                 y3="-0.829704"
                                 z3="-0.439453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.686963"
                                 y3="-2.417741"
                                 z3="-0.123334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.070491"
                                 y3="-1.786766"
                                 z3="-0.216429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.700764"
                                 y3="-3.430746"
                                 z3="-0.02473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.643896"
                                 y3="-3.118992"
                                 z3="-0.034789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.009025"
                                 y3="-4.461637"
                                 z3="0.108949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.374285"
                                 y3="-3.90689"
                                 z3="0.108958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="2.437383"
                                 y3="-1.306441"
                                 z3="-0.161677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.275449"
                                 y3="-2.005483"
                                 z3="0.821286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.514392"
                                 y3="-3.024716"
                                 z3="0.50399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.204089"
                                 y3="-1.443326"
                                 z3="0.93569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.756749"
                                 y3="-2.030958"
                                 z3="1.779489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.058804"
                                 y3="-1.286607"
                                 z3="-1.50024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.084978"
                                 y3="-0.931053"
                                 z3="-1.41089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.060944"
                                 y3="-2.290195"
                                 z3="-1.936304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.49949"
                                 y3="-0.604403"
                                 z3="-2.139398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.100324"
                                 y3="-2.613642"
                                 z3="0.018782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.483399"
                                 y3="-3.624758"
                                 z3="0.106815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.955965"
                                 y3="-1.552268"
                                 z3="0.089168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.017278"
                                 y3="-1.729195"
                                 z3="0.231816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.485535"
                                 y3="-0.197996"
                                 z3="0.060927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.287848"
                                 y3="0.942248"
                                 z3="0.395256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.722187"
                                 y3="2.165348"
                                 z3="0.60787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.354682"
                                 y3="0.806753"
                                 z3="0.540704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.341983"
                                 y3="2.998833"
                                 z3="0.922317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.415135"
                                 y3="0.014173"
                                 z3="0.29518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.440612"
                                 y3="0.898112"
                                 z3="0.688986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a39"
                                 x3="2.189096"
                                 y3="2.397607"
                                 z3="0.393174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="3.004401"
                                 y3="3.083125"
                                 z3="1.600059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.50396"
                                 y3="2.947918"
                                 z3="2.56775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="3.000963"
                                 y3="2.657733"
                                 z3="-0.96589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.529757"
                                 y3="2.162395"
                                 z3="-1.824347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="2.903654"
                                 y3="4.180975"
                                 z3="-1.212717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.405082"
                                 y3="4.447255"
                                 z3="-2.152661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.844753"
                                 y3="4.434898"
                                 z3="-1.349816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="4.44751"
                                 y3="2.135865"
                                 z3="-0.86528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.399016"
                                 y3="1.043259"
                                 z3="-0.912783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.030956"
                                 y3="2.449937"
                                 z3="-1.741811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="4.40176"
                                 y3="2.444575"
                                 z3="1.705335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.273887"
                                 y3="1.393292"
                                 z3="1.992661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.977726"
                                 y3="2.917136"
                                 z3="2.512546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="3.078769"
                                 y3="4.612309"
                                 z3="1.341689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.101465"
                                 y3="5.048883"
                                 z3="1.568307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.773099"
                                 y3="5.06989"
                                 z3="2.059586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a56"
                                 x3="5.225188"
                                 y3="2.513478"
                                 z3="0.409664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.642382"
                                 y3="3.517025"
                                 z3="0.304995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.093248"
                                 y3="1.849877"
                                 z3="0.501499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="3.48471"
                                 y3="5.045667"
                                 z3="-0.08207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="4.573099"
                                 y3="5.055722"
                                 z3="-0.167612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="3.173471"
                                 y3="6.08543"
                                 z3="-0.233948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                           <bond atomRefs2="a40 a50" order="S"/>
                           <bond atomRefs2="a40 a53" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a47" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a44 a59" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a47 a48" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a47 a56" order="S"/>
                           <bond atomRefs2="a50 a52" order="S"/>
                           <bond atomRefs2="a50 a56" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a59" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                        </bondArray>
                        <formula concise="C28H30BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.11669999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C28H28BNO.2H/c1-30(2)23-16-14-19-12-10-17-9-11-18-13-15-22(27-25(18)24(17)26(19)28(23)31-27)29-20-5-3-6-21(29)8-4-7-20;;/h9-16,20-21H,3-8H2,1-2H3;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,24,56,59,47,50,44,53,33,30,34,28,3,15,2,16,32,4,13,42,40,1,14,9,5,11,6,12,39,19,10;37;38/E:(1,2)(3,4)(5,6,7,8)(20,21);;/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3;;/rA:61nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHNCHHHCHHHC3HC3HC3C3C3HHH0H0BCHCHCHHCHHCHHCHHCHHCHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s14;s19;s20;s20;s20;s19;s24;s24;s24;s13;s28;s28;s30;s9s30;s32;s4s33;s33;s34;;;s1;s39;s40;s39;s42;s42;s44;s44;s42;s47;s47;s40;s50;s50;s40;s53;s53;s47s50;s56;s56;s44s53;s59;s59;/rC:.5754,2.5033,.3505;-.2285,3.5702,.8425;-1.6087,3.5373,.863;-2.3089,2.3724,.4747;-1.5455,1.3007,-.0115;-.1554,1.4508,-.1427;.2602,4.4571,1.2274;-2.1643,4.3922,1.2348;-2.1333,.0114,-.1803;.5359,.4174,-.7377;-1.2504,-1.0981,-.309;.1165,-.8297,-.4395;-1.687,-2.4177,-.1233;1.0705,-1.7868,-.2164;-.7008,-3.4307,-.0247;.6439,-3.119,-.0348;-1.009,-4.4616,.1089;1.3743,-3.9069,.109;2.4374,-1.3064,-.1617;3.2754,-2.0055,.8213;3.5144,-3.0247,.504;4.2041,-1.4433,.9357;2.7567,-2.031,1.7795;3.0588,-1.2866,-1.5002;4.085,-.9311,-1.4109;3.0609,-2.2902,-1.9363;2.4995,-.6044,-2.1394;-3.1003,-2.6136,.0188;-3.4834,-3.6248,.1068;-3.956,-1.5523,.0892;-5.0173,-1.7292,.2318;-3.4855,-.198,.0609;-4.2878,.9422,.3953;-3.7222,2.1653,.6079;-5.3547,.8068,.5407;-4.342,2.9988,.9223;2.4151,.0142,.2952;2.4406,.8981,.689;2.1891,2.3976,.3932;3.0044,3.0831,1.6001;2.504,2.9479,2.5678;3.001,2.6577,-.9659;2.5298,2.1624,-1.8243;2.9037,4.181,-1.2127;3.4051,4.4473,-2.1527;1.8448,4.4349,-1.3498;4.4475,2.1359,-.8653;4.399,1.0433,-.9128;5.031,2.4499,-1.7418;4.4018,2.4446,1.7053;4.2739,1.3933,1.9927;4.9777,2.9171,2.5125;3.0788,4.6123,1.3417;2.1015,5.0489,1.5683;3.7731,5.0699,2.0596;5.2252,2.5135,.4097;5.6424,3.517,.305;6.0932,1.8499,.5015;3.4847,5.0457,-.0821;4.5731,5.0557,-.1676;3.1735,6.0854,-.2339;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2443556 0.1266283 0.0903953</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="61">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="61">6 6 6 6 6 6 1 1 6 8 6 6 6 6 6 6 1 1 7 6 1 1 1 6 1 1 1 6 1 6 1 6 6 6 1 1 1 1 5 6 1 6 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024055906 -0.053002126 0.062180078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.087975613 -0.052099187 0.080072880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013021851 -0.004791205 -0.002261326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008598 0.005000452 -0.003897478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002047627 -0.002370177 -0.006339070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001339355 0.011106075 0.003056705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059979341 -0.034692081 0.092722327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112878 -0.000162546 0.002365939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002494994 0.003153459 0.000654702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004680935 -0.004637970 -0.000607396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000298746 -0.000594002 -0.000177290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000692199 0.000341457 0.000477375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000119727 0.000244182 -0.000092766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002732151 -0.000100596 0.000145908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000332925 0.000062666 -0.000175714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000625490 -0.000513466 0.000190157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046303 -0.000072527 0.000042669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004187 -0.000155255 0.000014733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000477115 0.002943301 0.001187653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000433884 0.000000022 0.000579561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000123564 0.000261112 -0.000101248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000172758 -0.000015265 -0.000001706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000096649 -0.000070825 -0.000140332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000324491 0.001306978 0.000813649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000628417 -0.000147359 0.000209851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000086175 0.000477174 0.000285116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000442716 0.000035428 -0.000172334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000351546 -0.001071752 0.000096926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021327 -0.000112240 0.000024650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000931567 0.000821558 -0.000163584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000150749 -0.000044053 0.000068604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002478158 0.000176537 0.000354156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001144489 -0.001619791 0.000398931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002153005 -0.000350903 -0.000333071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000196378 -0.000097134 0.000029114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000157360 0.000228872 -0.000039723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003099054 -0.009948144 -0.006796475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013670728 0.016596370 -0.018373015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.101295077 0.025940221 0.029581564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010660736 0.000237753 -0.021869265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002609953 -0.010136089 0.014690979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073585118 0.000475182 -0.023902756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000211230 -0.002907269 -0.019992908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.117845107 0.025666909 -0.071824682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006357370 0.011448765 -0.018054052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029368263 0.054348585 -0.109549104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001742828 0.026484733 0.023546956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007946836 -0.014013403 -0.005677537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009805579 0.012284559 -0.015435759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021390173 0.024643786 -0.017420240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010337821 -0.014900213 -0.003216353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013958478 0.007228369 0.011939476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023387742 -0.007857404 -0.010980959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002044399 -0.001014276 0.018549169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007306511 0.008120323 0.015155401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037028629 -0.067188125 -0.019146663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.142557405 -0.071815795 -0.046278682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018075533 -0.000638997 -0.004889350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.077464648 0.012929754 0.020241961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.129209157 0.085782058 0.043345208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009686016 0.018793533 0.004888440</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.142557405</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030200776</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1239.76396620</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1383940.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-04-27T23:04:18.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="892">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  B  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">42  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">44  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">47  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">50  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">53  C  1S</scalar>
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                  </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="61">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="61">C C C C C C H H C O C C C C C C H H N C H H H C H H H C H C H C C C H H H H B C H C H C H H C H H C H H C H H C H H C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="61">0.316080 -0.084258 -0.316528 0.055354 0.240591 -0.528663 0.159346 0.227571 -0.031706 0.024256 0.355468 -0.523459 0.318355 -0.020047 -0.542358 -0.262816 0.213066 0.212371 0.020337 -0.429940 0.184431 0.200714 0.246914 -0.324430 0.244567 0.230129 0.231135 -0.228265 0.201048 -0.246373 0.202856 0.289225 -0.313058 -0.295990 0.199825 0.202101 -0.004323 0.143660 -0.383349 0.387833 0.229669 0.380070 0.238952 -0.817779 0.184540 0.175496 -0.503358 -0.076249 0.189305 -0.849332 0.130992 0.167803 -0.587231 0.098526 0.187185 -0.105106 0.126165 0.202556 -0.259283 0.122060 0.193348</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">105 106 107 108 109 110 111 112 113 114</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                        <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.335855 -0.321796 -0.310156 -0.288260 -0.269811 0.002630 0.010950 0.034360 0.041769 0.043529</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.400012 1.333365 1.318345 1.286195 1.438663 1.370881 1.356437 0.155427 0.463968 0.488684</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.234312638490D+03</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0831 -6.9252 0.1204</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9267</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.0656 -5.4796 0.7187</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.2054 2.2820 -11.4874 -18.0656 -5.4796 0.7187</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-417.4665 -565.5847 -71.9419 -150.5177 -233.9178 -13.9640 -104.2296 -174.3805 -2.7255 -9.7367</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9144.1904 -7726.8373 -1029.0596 -1821.4586 -117.2924 -1760.8799 -304.1825 -12.8048 -366.2712 -2836.8561 -1808.7498 -1544.7729 -109.0097 -47.0994 -580.8432</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.054E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.894E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.8439937,1.6965745,-8.5405682,-13.431328,-4.073979,0.5343393</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C28H30B1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0326872 -2.7245792 0.0473607</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.57544799"
                        y3="2.50325433"
                        z3="0.35045938">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007107 -0.000021456 -0.000016530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004100 -0.000004338 -0.000003594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000019892 0.000016816 0.000009402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000011896 -0.000016084 -0.000003666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019277 -0.000000773 -0.000000107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000020638 0.000021843 0.000018888</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007966 0.000002765 0.000010630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002821 -0.000002645 0.000001391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006311 0.000004938 0.000001533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009415 0.000023359 -0.000032041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001914 0.000002721 -0.000002672</array>
                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003513 0.000003849 -0.000000229</array>
                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C28H28BNO.2H/c1-30(2)23-16-14-19-12-10-17-9-11-18-13-15-22(27-25(18)24(17)26(19)28(23)31-27)29-20-5-3-6-21(29)8-4-7-20;;/h9-16,20-21H,3-8H2,1-2H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,24,56,59,47,50,44,53,33,30,34,28,3,15,2,16,32,4,13,42,40,1,14,9,5,11,6,12,39,19,10;37;38/E:(1,2)(3,4)(5,6,7,8)(20,21);;/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3;;/rA:61nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHNCHHHCHHHC3HC3HC3C3C3HHH0H0BCHCHCHHCHHCHHCHHCHHCHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s14;s19;s20;s20;s20;s19;s24;s24;s24;s13;s28;s28;s30;s9s30;s32;s4s33;s33;s34;;;s1;s39;s40;s39;s42;s42;s44;s44;s42;s47;s47;s40;s50;s50;s40;s53;s53;s47s50;s56;s56;s44s53;s59;s59;/rC:.5754,2.5033,.3505;-.2285,3.5702,.8425;-1.6087,3.5373,.863;-2.3089,2.3724,.4747;-1.5455,1.3007,-.0115;-.1554,1.4508,-.1427;.2602,4.4571,1.2274;-2.1643,4.3922,1.2348;-2.1333,.0114,-.1803;.5359,.4174,-.7377;-1.2504,-1.0981,-.309;.1165,-.8297,-.4395;-1.687,-2.4177,-.1233;1.0705,-1.7868,-.2164;-.7008,-3.4307,-.0247;.6439,-3.119,-.0348;-1.009,-4.4616,.1089;1.3743,-3.9069,.109;2.4374,-1.3064,-.1617;3.2754,-2.0055,.8213;3.5144,-3.0247,.504;4.2041,-1.4433,.9357;2.7567,-2.031,1.7795;3.0588,-1.2866,-1.5002;4.085,-.9311,-1.4109;3.0609,-2.2902,-1.9363;2.4995,-.6044,-2.1394;-3.1003,-2.6136,.0188;-3.4834,-3.6248,.1068;-3.956,-1.5523,.0892;-5.0173,-1.7292,.2318;-3.4855,-.198,.0609;-4.2878,.9422,.3953;-3.7222,2.1653,.6079;-5.3547,.8068,.5407;-4.342,2.9988,.9223;2.4151,.0142,.2952;2.4406,.8981,.689;2.1891,2.3976,.3932;3.0044,3.0831,1.6001;2.504,2.9479,2.5678;3.001,2.6577,-.9659;2.5298,2.1624,-1.8243;2.9037,4.181,-1.2127;3.4051,4.4473,-2.1527;1.8448,4.4349,-1.3498;4.4475,2.1359,-.8653;4.399,1.0433,-.9128;5.031,2.4499,-1.7418;4.4018,2.4446,1.7053;4.2739,1.3933,1.9927;4.9777,2.9171,2.5125;3.0788,4.6123,1.3417;2.1015,5.0489,1.5683;3.7731,5.0699,2.0596;5.2252,2.5135,.4097;5.6424,3.517,.305;6.0932,1.8499,.5015;3.4847,5.0457,-.0821;4.5731,5.0557,-.1676;3.1735,6.0854,-.2339;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">bicyclo_naphtoxanthene</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>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 1 1 2 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 20 24 24 24 28 28 30 30 32 33 33 34 37 38 39 39 40 40 40 42 42 42 44 44 44 47 47 47 50 50 50 53 53 53 56 56 57 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 6 39 3 7 46 4 8 5 34 6 9 10 11 32 12 12 13 14 15 28 16 19 16 17 18 20 24 37 21 22 23 25 26 27 29 30 31 32 33 34 35 36 38 39 40 42 41 50 53 43 44 47 45 46 59 48 49 56 51 52 56 54 55 59 57 58 60 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">1.4236 1.3729 1.6177 1.3807 1.0833 3.1388 1.4136 1.0853 1.4027 1.4346 1.4043 1.427 1.3784 1.4238 1.3894 1.3491 1.399 1.4024 1.3696 1.4172 1.4339 1.4106 1.4499 1.3804 1.0843 1.0839 1.4688 1.4759 1.3976 1.0939 1.0916 1.0899 1.0897 1.0942 1.0894 1.0848 1.3651 1.0854 1.4339 1.4337 1.3642 1.0852 1.0852 0.968 1.549 1.6097 1.6043 1.0978 1.5399 1.5526 1.0974 1.5462 1.5411 1.0981 1.0975 1.5374 1.0947 1.0988 1.5404 1.0973 1.0985 1.5367 1.0941 1.0986 1.5426 1.0918 1.0965 1.9324 1.0918 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="134">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">2 2 6 1 1 1 3 3 7 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 14 14 14 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 13 13 29 28 28 31 9 9 30 32 32 34 4 4 33 37 1 1 1 38 38 40 39 39 39 41 41 50 39 39 39 43 43 44 42 42 42 45 45 46 2 42 42 42 48 48 49 40 40 40 51 51 52 40 40 40 54 54 55 47 47 47 50 50 57 56 44 44 44 53 53 60 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 32 32 32 33 33 33 34 34 34 38 39 39 39 39 39 39 40 40 40 40 40 40 42 42 42 42 42 42 44 44 44 44 44 44 46 47 47 47 47 47 47 50 50 50 50 50 50 53 53 53 53 53 53 56 56 56 56 56 56 57 59 59 59 59 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">6 39 39 3 7 46 7 46 46 4 8 8 5 34 34 6 9 9 5 10 10 11 32 32 12 12 13 13 11 14 14 15 28 28 16 19 19 16 17 17 15 18 18 20 24 37 24 37 37 21 22 23 22 23 23 25 26 27 26 27 27 29 30 30 31 32 32 30 33 33 34 35 35 33 36 36 39 38 40 42 40 42 42 41 50 53 50 53 53 43 44 47 44 47 47 45 46 59 46 59 59 44 48 49 56 49 56 56 51 52 56 52 56 56 54 55 59 55 59 59 50 57 58 57 58 58 60 53 60 61 60 61 61 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="134">113.4538 127.0943 119.3691 123.4895 118.7921 65.9261 117.7179 132.624 74.0188 120.7089 119.8749 119.3205 117.0825 125.5503 117.2627 119.3004 120.4711 119.5598 125.1227 117.5695 117.1672 117.3389 121.0983 120.1219 116.2154 117.7013 121.8862 119.8033 120.109 117.7355 122.0944 117.7234 116.6507 125.5449 118.0511 115.5536 126.3797 121.0598 119.3629 119.5103 120.5864 119.9865 119.424 113.9251 111.54 108.0823 111.9082 103.8891 106.8864 111.9608 108.0874 109.1447 108.9307 109.7059 108.9525 109.0576 110.4827 108.9267 109.2744 109.1032 109.971 118.9098 121.1099 119.9434 119.533 121.847 118.5119 117.7114 117.7264 124.2587 121.153 118.8212 119.9121 121.5598 118.602 119.7964 143.3227 103.3113 119.8158 118.1535 100.7683 103.6843 108.0455 112.1822 109.5274 108.5978 107.597 106.8473 112.105 111.8509 105.2553 111.3948 107.0239 107.5329 113.7726 110.2918 107.9744 114.3872 106.1132 108.695 109.0495 119.0973 107.0718 110.4591 116.417 105.9137 107.6346 108.7904 108.0243 110.3428 114.2039 106.3102 109.0363 108.6226 108.4057 109.3757 116.287 105.2483 108.3082 108.6509 114.6029 109.8084 108.7012 109.0735 109.0531 105.1763 122.9476 114.9164 108.9245 108.9266 109.7082 108.6448 105.2789 121.676</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">A135 A136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">183.3021</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">175.4608</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="231">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="231">6 6 6 39 39 39 2 2 39 39 2 2 2 6 6 6 1 1 7 7 46 46 1 3 7 2 2 8 8 3 3 34 34 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 32 32 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 28 28 11 11 15 15 12 12 19 19 12 12 12 16 16 16 13 13 17 17 14 14 14 24 24 24 37 37 37 14 14 14 20 20 20 37 37 37 14 20 24 13 13 29 29 28 28 31 31 9 9 30 30 32 32 35 35 37 37 37 1 1 1 38 38 38 42 42 42 1 1 1 38 38 38 40 40 40 39 39 39 41 41 41 53 53 53 39 39 39 41 41 41 50 50 50 39 39 39 43 43 43 47 47 47 39 39 39 43 43 43 44 44 44 42 45 59 42 42 42 45 45 45 46 46 46 42 42 42 48 48 48 49 49 49 40 40 40 51 51 51 52 52 52 40 40 40 54 54 54 55 55 55 47 50 58 56 44 53 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="231">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 28 28 28 28 30 30 30 30 32 32 32 32 33 33 33 33 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 50 50 50 50 50 50 50 50 50 53 53 53 53 53 53 53 53 53 56 56 56 57 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="231">2 2 2 2 2 2 6 6 6 6 39 39 39 39 39 39 3 3 3 3 3 3 46 46 46 4 4 4 4 5 5 5 5 34 34 34 34 6 6 6 6 9 9 9 9 10 10 11 11 11 11 32 32 32 32 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 28 28 28 28 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 38 38 38 30 30 30 30 32 32 32 32 33 33 33 33 34 34 34 34 39 39 39 40 40 40 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 50 50 50 50 50 50 50 50 50 53 53 53 53 53 53 53 53 53 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 47 47 47 46 46 46 59 59 59 59 59 59 59 59 59 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 59 59 59 59 59 59 59 59 59 57 57 57 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="231">3 7 46 3 7 46 5 10 5 10 38 40 42 38 40 42 4 8 4 8 4 8 44 44 44 5 34 5 34 6 9 6 9 33 36 33 36 1 10 1 10 11 32 11 32 12 12 12 13 12 13 30 33 30 33 11 14 10 14 10 14 15 28 15 28 16 19 16 19 16 17 16 17 29 30 29 30 15 18 15 18 20 24 37 20 24 37 14 18 14 18 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 39 39 39 31 32 31 32 9 33 9 33 34 35 34 35 4 36 4 36 1 40 42 41 50 53 41 50 53 41 50 53 43 44 47 43 44 47 43 44 47 51 52 56 51 52 56 51 52 56 54 55 59 54 55 59 54 55 59 45 46 59 45 46 59 45 46 59 48 49 56 48 49 56 48 49 56 2 2 2 53 60 61 53 60 61 53 60 61 50 57 58 50 57 58 50 57 58 47 57 58 47 57 58 47 57 58 44 60 61 44 60 61 44 60 61 60 60 60 59 57 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="231">1.9379 -178.3548 -124.4852 -174.6996 5.0077 58.8773 -9.4669 174.9785 167.4557 -8.0988 142.082 31.1736 -104.1934 -34.3782 -145.2866 79.3464 4.7008 -178.8794 -175.0095 1.4104 91.5008 -92.0793 -53.3075 -167.5223 79.2769 -4.1841 171.9831 179.3764 -4.4564 -2.7038 167.8836 -179.1962 -8.6088 -170.0104 7.6348 6.1506 -176.2042 10.2042 -174.225 -160.4701 15.1007 -162.7788 3.5365 7.7844 174.0996 137.912 -38.0018 -8.3105 162.7169 -174.7656 -3.7382 -169.7342 4.2125 -3.7958 170.1509 38.4274 -138.7914 -14.737 162.3572 174.0413 -8.8645 -168.4961 8.4137 2.3473 179.257 -173.8586 7.487 8.9814 -169.673 3.6088 -179.3816 -172.9963 4.0132 176.5108 -5.6996 -6.8515 170.9381 -2.7999 177.8466 175.6922 -3.6613 143.6366 -88.4868 28.7318 -34.8884 92.9882 -149.7932 -3.4421 175.915 179.5527 -1.0902 71.7588 -168.2617 -49.8989 -55.9286 64.0509 -177.5862 -170.8869 -50.9074 67.4554 -179.3714 -59.2493 61.6493 -50.4194 69.7027 -169.3987 62.6888 -177.1891 -56.2905 -77.8475 161.5913 43.5967 -177.8541 -1.6927 -0.0871 176.0743 6.5259 -166.9893 -177.2749 9.2099 -6.7656 177.1134 166.7487 -9.3723 1.5604 -176.0572 177.6395 0.0219 73.8154 -161.7756 -50.0079 40.4766 159.8838 -77.391 -71.8023 47.6049 170.3301 179.8228 -60.77 61.9552 -43.3478 72.5214 -163.7259 70.172 -173.9588 -50.2061 176.526 -67.6048 56.1479 -65.3266 178.8488 56.1613 56.8644 -58.9602 178.3524 174.0574 58.2329 -64.4546 75.3204 -170.4214 -46.9298 -45.8856 68.3726 -168.1358 -163.5266 -49.2684 74.2232 -177.8664 -62.333 59.2562 -58.7247 56.8088 178.3979 59.9045 175.4379 -62.9729 73.3799 -171.7407 -47.0456 -49.5077 65.3717 -169.9333 -167.845 -52.9656 71.7294 53.7559 171.9998 -71.0821 -45.2533 78.2755 -167.3902 -168.991 -45.4622 68.8721 75.7436 -160.7276 -46.3933 40.6325 -82.525 162.9123 -79.4919 157.3506 42.7879 166.1736 43.0161 -71.5466 -45.2601 78.2915 -167.3487 75.668 -160.7804 -46.4206 -168.8792 -45.3276 69.0322 38.5148 -84.596 160.8039 -83.7866 153.1025 38.5025 162.3812 39.2704 -75.3297 53.3858 -72.9669 170.1818 17.1285 -73.4619 53.1147 169.8513</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="231">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="437">0.00127 0.00174 0.00199 0.00241 0.00286 0.00307 0.00436 0.00488 0.00717 0.00869 0.00980 0.01079 0.01244 0.01442 0.01459 0.01499 0.01534 0.01543 0.01604 0.01670 0.01802 0.01829 0.01858 0.01871 0.01924 0.01943 0.01991 0.02073 0.02163 0.02198 0.02251 0.02277 0.02333 0.02370 0.02455 0.02483 0.02602 0.02643 0.02662 0.02703 0.02783 0.02864 0.03021 0.03046 0.03195 0.03268 0.03503 0.03593 0.03638 0.03759 0.03794 0.03876 0.03932 0.03963 0.04208 0.04290 0.04472 0.04642 0.04704 0.04769 0.04816 0.04847 0.04874 0.04966 0.05182 0.05465 0.05905 0.06079 0.06562 0.06796 0.07243 0.07432 0.07615 0.07719 0.08359 0.08555 0.08764 0.08928 0.09119 0.11295 0.11366 0.11450 0.11518 0.12044 0.12070 0.12218 0.12274 0.12934 0.12945 0.13438 0.13605 0.13739 0.13827 0.14884 0.15733 0.16353 0.16595 0.17035 0.17704 0.17960 0.18107 0.18282 0.18787 0.18948 0.19130 0.19233 0.19295 0.19703 0.20078 0.20623 0.20790 0.21083 0.21560 0.21833 0.23621 0.23830 0.24371 0.24580 0.24750 0.25482 0.25868 0.26661 0.26987 0.27299 0.28656 0.29580 0.30551 0.31093 0.31949 0.32148 0.32210 0.32247 0.32326 0.32359 0.32407 0.32443 0.32729 0.32845 0.33061 0.33177 0.33356 0.33467 0.33844 0.34007 0.34084 0.34315 0.34640 0.34938 0.35212 0.35478 0.35585 0.35696 0.35810 0.35905 0.36009 0.36161 0.36248 0.36378 0.36551 0.36702 0.37029 0.37466 0.38936 0.40199 0.40956 0.43546 0.44458 0.45878 0.46971 0.47535 0.49708 0.50681 0.51112 0.51742 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 70.12 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 1</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00041813 0.00000019 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000017 0.00000002 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="437">2.69031 2.59443 3.05690 2.60919 2.04714 5.93169 2.67130 2.05087 2.65076 2.71092 2.65385 2.69662 2.60482 2.69051 2.62562 2.54954 2.64377 2.65009 2.58819 2.67814 2.70975 2.66568 2.73993 2.60849 2.04897 2.04833 2.77553 2.78900 2.64105 2.06716 2.06274 2.05959 2.05924 2.06781 2.05863 2.05003 2.57971 2.05106 2.70975 2.70937 2.57805 2.05072 2.05079 1.82931 2.92709 3.04187 3.03170 2.07452 2.91010 2.93411 2.07381 2.92185 2.91222 2.07510 2.07401 2.90527 2.06872 2.07643 2.91099 2.07362 2.07581 2.90405 2.06756 2.07597 2.91508 2.06328 2.07209 3.65156 2.06317 2.07099 1.98017 2.21815 2.08341 2.15531 2.07338 1.15045 2.05449 2.31451 1.29233 2.10675 2.09226 2.08251 2.04347 2.19124 2.04664 2.08220 2.10260 2.08669 2.18377 2.05205 2.04491 2.04795 2.11355 2.09652 2.02820 2.05429 2.12730 2.09097 2.09621 2.05498 2.13094 2.05466 2.03596 2.19115 2.06039 2.01688 2.20564 2.11289 2.08329 2.08583 2.10463 2.09420 2.08430 1.98829 1.94676 1.88618 1.95320 1.81293 1.86606 1.95410 1.88646 1.90492 1.90113 1.91476 1.90164 1.90340 1.92834 1.90117 1.90723 1.90416 1.91929 2.07536 2.11376 2.09342 2.08626 2.12663 2.06841 2.05446 2.05472 2.16870 2.11451 2.07384 2.09285 2.12161 2.07001 2.09084 2.50170 1.80296 2.09123 2.06206 1.75902 1.80948 1.88585 1.95802 1.91158 1.89531 1.87792 1.86484 1.95664 1.95212 1.83705 1.94413 1.86798 1.87681 1.98577 1.92496 1.88452 1.99628 1.85205 1.89712 1.90336 2.07875 1.86862 1.92796 2.03194 1.84852 1.87859 1.89871 1.88529 1.92589 1.99326 1.85546 1.90312 1.89577 1.89202 1.90898 2.02958 1.83699 1.89028 1.89634 2.00030 1.91656 1.89716 1.90364 1.90331 1.83562 2.14527 2.00559 1.90103 1.90125 1.91474 1.89623 1.83750 2.12432 3.19903 3.06234 0.03367 -3.11314 -2.17249 -3.04920 0.08717 1.02782 -0.16515 3.05403 2.92270 -0.14131 2.47968 0.54371 -1.81899 -0.60010 -2.53607 1.38442 0.08215 -3.12199 -3.05428 0.02477 1.59672 -1.60742 -0.93033 -2.92364 1.38353 -0.07299 3.00159 3.13080 -0.07780 -0.04730 2.92988 -3.12757 -0.15039 -2.96705 0.13342 0.10742 -3.07530 0.17815 -3.04074 -2.80054 0.26375 -2.84082 0.06183 0.13593 3.03858 2.40658 -0.66369 -0.14511 2.83988 -3.05021 -0.06521 -2.96236 0.07352 -0.06629 2.96959 0.67112 -2.42214 -0.25741 2.83369 3.03739 -0.15470 -2.94082 0.14684 0.04096 3.12862 -3.03421 0.13071 0.15674 -2.96152 0.06298 -3.13077 -3.01937 0.07007 3.08068 -0.09948 -0.11958 2.98343 -0.04887 3.10398 3.06658 -0.06376 2.50655 -1.54478 0.50161 -0.60946 1.62239 -2.61441 -0.06007 3.07033 3.13376 -0.01902 1.25161 -2.93763 -0.87175 -0.97693 1.11701 -3.10029 -2.98383 -0.88988 1.17600 -3.13166 -1.03507 1.07500 -0.88109 1.21550 -2.95763 1.09301 -3.09358 -0.98352 -1.35911 2.82023 0.76068 -3.10414 -0.02955 -0.00151 3.07307 0.11393 -2.91442 -3.09401 0.16082 -0.11815 3.09116 2.91019 -0.16368 0.02727 -3.07272 3.10041 0.00042 1.28882 -2.82291 -0.87204 0.70630 2.79037 -1.35087 -1.25335 0.83072 2.97266 3.13836 -1.06075 1.08119 -0.75649 1.26585 -2.85741 1.22444 -3.03640 -0.87648 3.08095 -1.17989 0.98003 -1.14038 3.12132 0.98003 0.99232 -1.02917 3.11273 3.03775 1.01627 -1.12502 1.31436 -2.97458 -0.81921 -0.80112 1.19312 -2.93469 -2.85437 -0.86013 1.29524 -3.10421 -1.08773 1.03441 -1.02483 0.99165 3.11380 1.04572 3.06220 -1.09884 1.28091 -2.99731 -0.82089 -0.86378 1.14118 -2.96558 -2.92927 -0.92431 1.25212 0.93797 3.00174 -1.24073 -0.79030 1.36554 -2.92206 -2.94986 -0.79402 1.20156 1.32146 -2.80588 -0.81030 0.70881 -1.44074 2.84301 -1.38765 2.74599 0.74655 2.90006 0.75052 -1.24893 -0.78958 1.36689 -2.92044 1.32097 -2.80574 -0.80989 -2.94718 -0.79071 1.20515 0.67269 -1.47584 2.80716 -1.46179 2.67286 0.67267 2.83460 0.68606 -1.31412 0.93167 -1.27373 2.97010 0.29929 -1.28236 0.92666 2.96413</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000032 0.000004 0.003083 0.000418</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.038020e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2443556 0.1266283 0.0903953</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1239.76396620</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   2.3741, EpsInf=   2.2383)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   186 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  0 Test12= 8.38D-14 1.00D-09 XBig12= 2.49D+02 6.56D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    30 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  1 Test12= 8.38D-14 1.00D-09 XBig12= 2.26D+01 4.43D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  2 Test12= 8.38D-14 1.00D-09 XBig12= 7.81D-01 1.26D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  3 Test12= 8.38D-14 1.00D-09 XBig12= 1.02D-02 1.08D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  4 Test12= 8.38D-14 1.00D-09 XBig12= 1.10D-04 8.21D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  5 Test12= 8.38D-14 1.00D-09 XBig12= 8.88D-07 6.81D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">182 vectors produced by pass  6 Test12= 8.38D-14 1.00D-09 XBig12= 6.28D-09 4.66D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">71 vectors produced by pass  7 Test12= 8.38D-14 1.00D-09 XBig12= 4.02D-11 4.44D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass  8 Test12= 8.38D-14 1.00D-09 XBig12= 2.78D-13 3.73D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 8.38D-14 1.00D-09 XBig12= 1.88D-15 2.96D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1360 with   186 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      423.64 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">105 106 107 108 109 110 111 112 113 114</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.335855 -0.321796 -0.310156 -0.288260 -0.269811 0.002630 0.010950 0.034360 0.041769 0.043529</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.400012 1.333365 1.318345 1.286195 1.438663 1.370881 1.356437 0.155427 0.463969 0.488684</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.234312638537D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT503597.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-04-28T00:15:46.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-10.33140 -10.32746 -10.31542 -10.31322 -10.31098 -10.30982 -10.30734 -10.30429 -10.30333 -10.30166 -10.30139 -10.30013 -10.29739 -10.29666 -10.28574 -10.28386 -10.26627 -10.25913 -10.25809 -10.25786 -10.25699 -10.25648 -10.25557 -10.23567 -10.23433 -6.80290 -1.21386 -1.08581 -1.00663 -0.98237 -0.94110 -0.91838 -0.90917 -0.89609 -0.87274 -0.86298 -0.85223 -0.84069 -0.83658 -0.83368 -0.81243 -0.77515 -0.76308 -0.75560 -0.75002 -0.73743 -0.72650 -0.71414 -0.67077 -0.66141 -0.65546 -0.64989 -0.64095 -0.63652 -0.62483 -0.61138 -0.60065 -0.59107 -0.58083 -0.57527 -0.57041 -0.56483 -0.55091 -0.55009 -0.54143 -0.53296 -0.53055 -0.52064 -0.51269 -0.51177 -0.50786 -0.50166 -0.49618 -0.49427 -0.48942 -0.48703 -0.48410 -0.48127 -0.47770 -0.47575 -0.47002 -0.45890 -0.45278 -0.45022 -0.44860 -0.42967 -0.42208 -0.41709 -0.41304 -0.40691 -0.40195 -0.39761 -0.39273 -0.38605 -0.38322 -0.37558 -0.35277 -0.34182 -0.33848 -0.33585 -0.32180 -0.31016 -0.28826 -0.26981</array>
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23.61499 23.81415 23.94030 23.97269 23.99670 24.05352 24.07138 24.07530 24.07877 24.08135 24.10029 24.11575 24.12385 24.12583 24.13372 24.13949 24.15712 24.18241 24.19368 24.20373 24.21951 24.22233 24.24028 24.28887 24.30177 24.31065 24.31693 24.31855 35.69887 50.15711</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">105 106 107 108 109 110 111 112 113 114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.33585 -0.32180 -0.31016 -0.28826 -0.26981 0.00263 0.01095 0.03436 0.04177 0.04353</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">10  O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  B  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">42  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">44  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">47  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">50  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">61  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <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="61">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="61">C C C C C C H H C O C C C C C C H H N C H H H C H H H C H C H C C C H H H H B C H C H C H H C H H C H H C H H C H H C H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="61">0.316080 -0.084258 -0.316528 0.055354 0.240591 -0.528663 0.159346 0.227571 -0.031706 0.024256 0.355468 -0.523459 0.318355 -0.020047 -0.542358 -0.262816 0.213066 0.212371 0.020337 -0.429940 0.184431 0.200714 0.246914 -0.324430 0.244567 0.230129 0.231135 -0.228265 0.201048 -0.246373 0.202856 0.289225 -0.313058 -0.295990 0.199825 0.202101 -0.004323 0.143660 -0.383349 0.387833 0.229669 0.380070 0.238952 -0.817779 0.184540 0.175496 -0.503358 -0.076249 0.189305 -0.849332 0.130992 0.167803 -0.587231 0.098526 0.187185 -0.105106 0.126165 0.202556 -0.259283 0.122060 0.193348</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="892">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892</array>
                     <array dataType="xsd:string"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C O C C C C C C N C C C C C C C B C C C C C C C C</array>
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                               dictRef="g:1716.lowfreq"
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