<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE6206</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">tbu_naphthalene_hydride</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2024</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</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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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>
            <molecule cmlx:templateRef="mol"
                      formalCharge="-1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="3.3482"
                        y3="1.11189"
                        z3="-0.23036"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.00713"
                        y3="0.84709"
                        z3="-0.2261"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.44932"
                        y3="-0.46953"
                        z3="-0.2578"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.42766"
                        y3="-1.51593"
                        z3="-0.36036"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.8162"
                        y3="-1.22406"
                        z3="-0.35233"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.27792"
                        y3="0.05735"
                        z3="-0.27491"/>
                  <atom elementType="H"
                        id="a7"
                        x3="3.70481"
                        y3="2.1353"
                        z3="-0.21587"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.03758"
                        y3="-0.78153"
                        z3="-0.20385"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.01424"
                        y3="-2.86171"
                        z3="-0.47711"/>
                  <atom elementType="H"
                        id="a10"
                        x3="4.51294"
                        y3="-2.05368"
                        z3="-0.41461"/>
                  <atom elementType="H"
                        id="a11"
                        x3="5.33969"
                        y3="0.27137"
                        z3="-0.26797"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.68175"
                        y3="-3.15447"
                        z3="-0.49932"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.26416"
                        y3="-2.12439"
                        z3="-0.35781"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.76667"
                        y3="-3.63927"
                        z3="-0.55473"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.34459"
                        y3="-4.18037"
                        z3="-0.60387"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.30546"
                        y3="-2.41748"
                        z3="-0.33965"/>
                  <atom elementType="B"
                        id="a17"
                        x3="-1.2985"
                        y3="0.15227"
                        z3="0.15592"/>
                  <atom elementType="N"
                        id="a18"
                        x3="1.09141"
                        y3="1.98794"
                        z3="-0.28091"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.3379"
                        y3="3.04527"
                        z3="0.7273"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.20075"
                        y3="3.64686"
                        z3="0.44423"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.45112"
                        y3="3.67818"
                        z3="0.77496"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.50882"
                        y3="2.57481"
                        z3="1.6927"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.97296"
                        y3="2.54201"
                        z3="-1.65295"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.15008"
                        y3="3.25759"
                        z3="-1.66866"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.90721"
                        y3="3.02869"
                        z3="-1.93211"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.7617"
                        y3="1.72182"
                        z3="-2.33611"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.68174"
                        y3="-0.07341"
                        z3="1.77109"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.49833"
                        y3="0.06914"
                        z3="-1.02386"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.48221"
                        y3="0.37468"
                        z3="2.62693"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.68042"
                        y3="0.22555"
                        z3="3.69729"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.42874"
                        y3="-0.18153"
                        z3="2.38091"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.27978"
                        y3="1.44286"
                        z3="2.48576"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.00548"
                        y3="-1.51912"
                        z3="2.1853"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.14041"
                        y3="-2.17741"
                        z3="2.06766"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.29769"
                        y3="-1.55555"
                        z3="3.24416"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.82895"
                        y3="-1.9432"
                        z3="1.60501"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-2.86975"
                        y3="0.80628"
                        z3="2.19446"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.80517"
                        y3="0.49149"
                        z3="1.72441"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.02154"
                        y3="0.75744"
                        z3="3.28212"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.70203"
                        y3="1.85645"
                        z3="1.93047"/>
                  <atom elementType="C"
                        id="a41"
                        x3="-3.5758"
                        y3="-1.01368"
                        z3="-0.82681"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.16582"
                        y3="-2.02756"
                        z3="-0.82201"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.12607"
                        y3="-0.87776"
                        z3="0.10776"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.31011"
                        y3="-0.97432"
                        z3="-1.64398"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-3.24469"
                        y3="1.41744"
                        z3="-1.09817"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.55751"
                        y3="2.23324"
                        z3="-1.35021"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.02405"
                        y3="1.39135"
                        z3="-1.87296"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.72811"
                        y3="1.67728"
                        z3="-0.15416"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-1.88472"
                        y3="-0.14661"
                        z3="-2.41914"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.11541"
                        y3="0.60405"
                        z3="-2.63463"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.41662"
                        y3="-1.12879"
                        z3="-2.52137"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.65171"
                        y3="-0.05906"
                        z3="-3.20146"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.08443"
                        y3="1.3872"
                        z3="0.15844"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a53" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
               </bondArray>
               <formula concise="C20H31BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">265.0316999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H31BN/c1-19(2,3)21(20(4,5)6)16-13-9-11-15-12-10-14-17(18(15)16)22(7)8/h9-14,21H,1-8H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,37,41,45,49,19,23,12,6,9,5,13,1,4,8,2,3,27,28,17,18/E:(1,2,3,4,5,6)(7,8)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4/rA:53nC3C3C3C3C3C3HC3C3HHC3C3HHHB4NCHHHCHHHCCCHHHCHHHCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s27;s29;s29;s29;s27;s33;s33;s33;s27;s37;s37;s37;s28;s41;s41;s41;s28;s45;s45;s45;s28;s49;s49;s49;s17;/rC:3.3482,1.1119,-.2304;2.0071,.8471,-.2261;1.4493,-.4695,-.2578;2.4277,-1.5159,-.3604;3.8162,-1.2241,-.3523;4.2779,.0573,-.2749;3.7048,2.1353,-.2159;.0376,-.7815,-.2039;2.0142,-2.8617,-.4771;4.5129,-2.0537,-.4146;5.3397,.2714,-.268;.6817,-3.1545,-.4993;-.2642,-2.1244,-.3578;2.7667,-3.6393,-.5547;.3446,-4.1804,-.6039;-1.3055,-2.4175,-.3397;-1.2985,.1523,.1559;1.0914,1.9879,-.2809;1.3379,3.0453,.7273;2.2008,3.6469,.4442;.4511,3.6782,.775;1.5088,2.5748,1.6927;.973,2.542,-1.6529;.1501,3.2576,-1.6687;1.9072,3.0287,-1.9321;.7617,1.7218,-2.3361;-1.6817,-.0734,1.7711;-2.4983,.0691,-1.0239;-.4822,.3747,2.6269;-.6804,.2256,3.6973;.4287,-.1815,2.3809;-.2798,1.4429,2.4858;-2.0055,-1.5191,2.1853;-1.1404,-2.1774,2.0677;-2.2977,-1.5555,3.2442;-2.8289,-1.9432,1.605;-2.8697,.8063,2.1945;-3.8052,.4915,1.7244;-3.0215,.7574,3.2821;-2.702,1.8564,1.9305;-3.5758,-1.0137,-.8268;-3.1658,-2.0276,-.822;-4.1261,-.8778,.1078;-4.3101,-.9743,-1.644;-3.2447,1.4174,-1.0982;-2.5575,2.2332,-1.3502;-4.024,1.3914,-1.873;-3.7281,1.6773,-.1542;-1.8847,-.1466,-2.4191;-1.1154,.604,-2.6346;-1.4166,-1.1288,-2.5214;-2.6517,-.0591,-3.2015;-1.0844,1.3872,.1584;</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=tbu_naphthalene_hydride.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=tbu_naphthalene_hydride.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=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">tbu_naphthalene_hydride</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <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="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 19 19 19 23 23 23 27 27 27 28 28 28 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 53 19 23 20 21 22 24 25 26 29 33 37 41 45 49 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.367 1.4066 1.0839 1.4303 1.4639 1.4362 1.4468 1.4189 1.4127 1.3643 1.0852 1.0832 1.3849 1.6693 1.3645 1.0848 1.4056 1.0849 1.0819 1.6753 1.6848 1.2533 1.4816 1.4844 1.0893 1.0905 1.0874 1.0906 1.0898 1.0881 1.5402 1.5383 1.5377 1.5402 1.5429 1.5394 1.0987 1.0953 1.0963 1.0934 1.099 1.093 1.0932 1.0993 1.0958 1.0936 1.093 1.0993 1.096 1.0993 1.092 1.0962 1.0928 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 27 27 28 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 17 17 17 29 29 33 17 17 17 41 41 45 27 27 27 30 30 31 27 27 27 34 34 35 27 27 27 38 38 39 28 28 28 42 42 43 28 28 28 46 46 47 28 28 28 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 53 28 53 53 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 29 33 37 33 37 37 41 45 49 45 49 49 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">120.2206 120.3744 119.3974 124.1161 117.555 118.2026 113.992 125.3272 120.6796 121.0882 120.0424 118.8689 121.6496 118.0822 120.2676 118.8355 119.973 121.1796 114.6796 131.9427 113.0783 119.4415 119.0625 121.4944 119.8877 120.5267 119.5722 125.1093 118.0668 116.7976 108.3929 113.047 114.5135 120.3698 99.7801 99.8843 115.2514 112.0488 112.0778 110.4309 107.9768 108.7547 109.5701 110.1901 109.8823 108.5678 109.5761 108.3268 110.4951 109.8175 110.0127 108.5651 115.7435 111.4154 106.7201 106.3966 107.5128 116.3145 109.5797 110.9616 106.3868 107.2336 105.7621 111.1825 112.0354 110.8377 107.4532 106.918 108.197 111.7364 110.2752 112.348 107.1007 107.779 107.3566 112.2082 110.7127 111.3277 107.1267 107.6595 107.5834 112.9589 111.9724 110.304 107.4731 106.6695 107.1485 110.9919 110.8654 112.3625 107.4638 107.4127 107.5237 111.2174 112.4257 110.8436 107.2442 107.1733 107.6939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 8 8 28 28 28 53 53 53 8 8 8 27 27 27 53 53 53 2 2 2 23 23 23 2 2 2 19 19 19 17 17 17 33 33 33 37 37 37 17 17 17 29 29 29 37 37 37 17 17 17 29 29 29 33 33 33 17 17 17 45 45 45 49 49 49 17 17 17 41 41 41 49 49 49 17 17 17 41 41 41 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 19 19 19 19 19 19 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 53 27 28 53 13 15 13 15 8 16 8 16 29 33 37 29 33 37 29 33 37 41 45 49 41 45 49 41 45 49 20 21 22 20 21 22 24 25 26 24 25 26 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">0.3408 -175.4902 179.3372 3.5062 1.8645 -179.3798 -177.1417 1.6141 -2.8406 177.5545 172.9653 -6.6396 -51.7268 78.0202 132.1893 -98.0637 3.2863 -176.4552 -177.0885 3.17 175.0514 -11.7832 -4.529 168.6365 -1.3577 178.9235 178.3867 -1.3321 0.388 179.9288 -179.3591 0.1817 -1.3442 179.9156 178.3685 -0.3716 2.7292 -179.2003 -171.7495 6.321 -96.2894 127.6166 14.0987 76.9604 -59.1335 -172.6515 -2.2913 179.0462 178.1794 -0.4831 0.6649 -177.4277 179.3402 1.2477 60.6198 -59.3062 177.4656 -167.079 72.995 -50.2332 -59.447 -179.3731 57.3988 91.436 -147.9033 -31.4794 -38.8603 81.8004 -161.7757 -146.4354 -25.7746 90.6493 76.0527 -164.168 -44.9742 -53.6801 66.0991 -174.7071 169.6394 -69.5991 50.429 -58.9883 61.7732 -178.1987 -178.8526 -58.5972 62.3685 -53.4511 66.8043 -172.23 61.1258 -178.6188 -57.6531 64.1761 -176.8277 -57.1104 -56.7492 62.2471 -178.0357 -170.5688 -51.5726 68.1447 68.3473 -172.0203 -52.3936 -173.495 -53.8626 65.764 -59.4586 60.1738 179.8005 -61.2322 60.2712 179.4992 176.4159 -62.0807 57.1473 63.6062 -174.8904 -55.6624 59.8167 179.1739 -60.478 -173.6692 -54.312 66.0361 -59.8483 59.5089 179.857 -52.8772 67.4034 -172.0027 179.1082 -60.6112 59.9827 65.8748 -173.8445 -53.2507</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="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 23 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="153">0.00214 0.00235 0.00250 0.00258 0.00271 0.00306 0.00350 0.00498 0.00605 0.00940 0.01163 0.01302 0.01681 0.01757 0.01887 0.01936 0.02014 0.02099 0.02117 0.02246 0.02252 0.02264 0.02294 0.02338 0.02371 0.02441 0.03549 0.03967 0.04345 0.04782 0.04963 0.05131 0.05193 0.05208 0.05276 0.05302 0.05341 0.05379 0.05416 0.05444 0.05461 0.05474 0.05559 0.05601 0.05927 0.06278 0.06435 0.06869 0.07169 0.07267 0.07488 0.07565 0.08700 0.13842 0.14277 0.14395 0.15123 0.15568 0.15617 0.15775 0.15867 0.15925 0.15956 0.15972 0.15978 0.15983 0.15992 0.15996 0.15997 0.15999 0.15999 0.16000 0.16000 0.16002 0.16004 0.16013 0.16018 0.16039 0.16068 0.16096 0.16153 0.16239 0.16293 0.16506 0.16683 0.16996 0.17864 0.18875 0.19492 0.20944 0.21570 0.21930 0.22174 0.22395 0.22654 0.23304 0.23690 0.24518 0.25364 0.27968 0.28076 0.28510 0.28654 0.28689 0.29041 0.29847 0.32613 0.33312 0.33556 0.33729 0.33761 0.33771 0.33774 0.33788 0.33813 0.33903 0.34130 0.34169 0.34237 0.34294 0.34402 0.34461 0.34488 0.34586 0.34686 0.34751 0.34799 0.34840 0.34913 0.35073 0.35151 0.35290 0.35363 0.35396 0.35415 0.35582 0.35703 0.35759 0.35996 0.36577 0.37686 0.39215 0.40033 0.41501 0.42268 0.43596 0.43964 0.46304 0.47080 0.50121 0.50571 0.51061 0.81492</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.29815342e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="291">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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</array>
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                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 19 19 19 23 23 23 27 27 27 28 28 28 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 53 19 23 20 21 22 24 25 26 29 33 37 41 45 49 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.3835 1.408 1.083 1.4549 1.3937 1.4342 1.4531 1.4235 1.4152 1.3624 1.0859 1.0856 1.3884 1.672 1.3657 1.0863 1.4049 1.0866 1.0824 1.694 1.7053 1.2155 1.4366 1.445 1.1067 1.0947 1.0923 1.0941 1.1049 1.0866 1.5396 1.5378 1.5374 1.542 1.5428 1.5405 1.1023 1.0941 1.0949 1.0942 1.1022 1.0938 1.0939 1.1021 1.0957 1.0943 1.0936 1.1023 1.0951 1.1028 1.0921 1.0945 1.0929 1.1021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 27 27 28 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 17 17 17 29 29 33 17 17 17 41 41 45 27 27 27 30 30 31 27 27 27 34 34 35 27 27 27 38 38 39 28 28 28 42 42 43 28 28 28 46 46 47 28 28 28 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 53 28 53 53 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 29 33 37 33 37 37 41 45 49 45 49 49 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">121.8086 119.5379 118.5144 120.1997 119.3126 120.4848 115.3833 124.8872 119.6517 121.4004 120.2972 118.2468 120.4287 118.5174 121.0347 119.5582 119.5354 120.8113 114.9361 128.8559 115.0156 119.6351 118.9088 121.4478 119.4311 120.5879 119.88 125.1144 118.0512 116.7132 105.8449 114.0454 111.9009 117.6587 103.0196 103.904 119.6084 117.4088 113.2574 113.8118 108.4075 110.3463 107.6029 108.499 107.988 110.1371 111.0536 110.0773 109.1128 107.6119 108.7681 108.4866 116.298 111.1947 106.5958 106.0104 107.6885 117.7951 108.6596 111.5737 106.0164 106.982 104.9428 111.112 111.8182 110.7307 107.4153 108.2194 107.3689 111.1346 110.8614 112.3499 107.3757 107.4726 107.4164 112.4379 110.9422 110.8619 107.0417 107.6103 107.7287 113.1676 111.8517 110.6524 106.9916 106.7888 107.0502 110.5416 111.1692 112.3742 107.8487 107.237 107.4625 110.86 112.7494 110.8278 107.3083 107.2151 107.6358</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 8 8 28 28 28 53 53 53 8 8 8 27 27 27 53 53 53 2 2 2 23 23 23 2 2 2 19 19 19 17 17 17 33 33 33 37 37 37 17 17 17 29 29 29 37 37 37 17 17 17 29 29 29 33 33 33 17 17 17 45 45 45 49 49 49 17 17 17 41 41 41 49 49 49 17 17 17 41 41 41 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 19 19 19 19 19 19 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 53 27 28 53 13 15 13 15 8 16 8 16 29 33 37 29 33 37 29 33 37 41 45 49 41 45 49 41 45 49 20 21 22 20 21 22 24 25 26 24 25 26 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">6.3064 -173.0686 -178.0459 2.5792 3.071 179.5529 -172.6198 3.8621 -12.4204 164.348 166.9472 -16.2844 -21.5423 122.1907 159.0846 -57.1824 10.0624 -172.6955 -166.8875 10.3546 173.106 -20.1325 -10.2537 156.5078 -1.3203 177.1039 -178.6172 -0.193 -2.9668 178.067 174.361 -4.6052 -5.561 178.0031 176.055 -0.381 3.5057 179.3607 -165.1448 10.7102 -83.7513 145.3272 27.7485 83.0015 -47.92 -165.4987 -3.9597 179.6979 174.9795 -1.3629 3.6924 -172.2125 -179.9389 4.1562 62.5005 -57.5756 178.7041 -168.6744 71.2494 -52.4708 -55.1187 -175.1948 61.0849 88.5186 -151.003 -35.7772 -36.3287 84.1498 -160.6245 -149.3931 -28.9147 86.3111 77.3127 -163.0014 -44.9319 -67.826 51.86 169.9294 149.8095 -89.2035 31.3108 -64.2321 56.7549 177.2691 173.7957 -66.1938 53.4982 -60.2533 59.7573 179.4493 54.2888 174.2994 -66.0086 60.3605 179.6979 -60.1025 -60.7269 58.6104 178.81 -174.1259 -54.7886 65.411 68.3552 -171.8077 -52.1529 -173.9296 -54.0924 65.5623 -60.1387 59.6985 179.3533 -61.1383 59.7978 179.0565 177.0184 -62.0455 57.2132 65.4162 -173.6478 -54.3891 58.8633 178.6064 -60.9024 -173.6197 -53.8766 66.6146 -60.5961 59.147 179.6382 -55.2647 65.0686 -174.2004 174.5658 -65.1009 55.6301 62.2265 -177.4402</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">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">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">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">11</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">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">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">15</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">16</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">17</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">18</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">19</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">20</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">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">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">24</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">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">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">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">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">30</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">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">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">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">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">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">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">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">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">40</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">41</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">42</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">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">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">45</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">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">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">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">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">50</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">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">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">53</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="3.3482"
                                 y3="1.111886"
                                 z3="-0.230361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.007135"
                                 y3="0.847092"
                                 z3="-0.226098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.449315"
                                 y3="-0.469529"
                                 z3="-0.257804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.427655"
                                 y3="-1.515927"
                                 z3="-0.360363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.816199"
                                 y3="-1.224063"
                                 z3="-0.352327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.277916"
                                 y3="0.057345"
                                 z3="-0.274906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="3.70481"
                                 y3="2.135302"
                                 z3="-0.215871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.037577"
                                 y3="-0.781533"
                                 z3="-0.203851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.014237"
                                 y3="-2.861711"
                                 z3="-0.477108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="4.512941"
                                 y3="-2.053679"
                                 z3="-0.414606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="5.339691"
                                 y3="0.271374"
                                 z3="-0.267971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.681748"
                                 y3="-3.154465"
                                 z3="-0.499317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.264157"
                                 y3="-2.124387"
                                 z3="-0.357811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.766674"
                                 y3="-3.639273"
                                 z3="-0.554731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.344586"
                                 y3="-4.180366"
                                 z3="-0.603873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.30546"
                                 y3="-2.417483"
                                 z3="-0.339645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a17"
                                 x3="-1.298501"
                                 y3="0.15227"
                                 z3="0.15592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="1.091406"
                                 y3="1.987941"
                                 z3="-0.280906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.337903"
                                 y3="3.045267"
                                 z3="0.727295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.200747"
                                 y3="3.646855"
                                 z3="0.444227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.451122"
                                 y3="3.678181"
                                 z3="0.77496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.508815"
                                 y3="2.574808"
                                 z3="1.692695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.972961"
                                 y3="2.542011"
                                 z3="-1.652946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.150079"
                                 y3="3.257589"
                                 z3="-1.668662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.907209"
                                 y3="3.028689"
                                 z3="-1.932109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.761703"
                                 y3="1.721816"
                                 z3="-2.336106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.681743"
                                 y3="-0.073407"
                                 z3="1.771086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.498329"
                                 y3="0.069144"
                                 z3="-1.023862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.482208"
                                 y3="0.374682"
                                 z3="2.626931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.680421"
                                 y3="0.225546"
                                 z3="3.697285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.428735"
                                 y3="-0.181525"
                                 z3="2.380906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.279777"
                                 y3="1.442864"
                                 z3="2.485763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.00548"
                                 y3="-1.519115"
                                 z3="2.1853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.140406"
                                 y3="-2.17741"
                                 z3="2.067656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.29769"
                                 y3="-1.555554"
                                 z3="3.244161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.828954"
                                 y3="-1.9432"
                                 z3="1.605013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-2.869746"
                                 y3="0.806282"
                                 z3="2.194458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.805173"
                                 y3="0.491489"
                                 z3="1.724405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.021537"
                                 y3="0.757437"
                                 z3="3.282122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.702027"
                                 y3="1.856453"
                                 z3="1.930466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-3.575799"
                                 y3="-1.013675"
                                 z3="-0.826805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.165819"
                                 y3="-2.027559"
                                 z3="-0.822012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.126067"
                                 y3="-0.877762"
                                 z3="0.107759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.310109"
                                 y3="-0.974315"
                                 z3="-1.643981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-3.244689"
                                 y3="1.41744"
                                 z3="-1.098172">
                              <property dictRef="g:atomicType">
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                                 y3="2.23324"
                                 z3="-1.350207">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.024055"
                                 y3="1.39135"
                                 z3="-1.872962">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.728111"
                                 y3="1.677275"
                                 z3="-0.154161">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-1.884717"
                                 y3="-0.146614"
                                 z3="-2.419139">
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                                 x3="-1.115411"
                                 y3="0.604045"
                                 z3="-2.634625">
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                                 y3="-1.128791"
                                 z3="-2.521365">
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                                 id="a52"
                                 x3="-2.651706"
                                 y3="-0.059062"
                                 z3="-3.201458">
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                                 id="a53"
                                 x3="-1.084431"
                                 y3="1.387199"
                                 z3="0.158437">
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                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
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                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a53" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                        </bondArray>
                        <formula concise="C20H31BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.0316999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H31BN/c1-19(2,3)21(20(4,5)6)16-13-9-11-15-12-10-14-17(18(15)16)22(7)8/h9-14,21H,1-8H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,37,41,45,49,19,23,12,6,9,5,13,1,4,8,2,3,27,28,17,18/E:(1,2,3,4,5,6)(7,8)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4/rA:53nC3C3C3C3C3C3HC3C3HHC3C3HHHB4NCHHHCHHHCCCHHHCHHHCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s27;s29;s29;s29;s27;s33;s33;s33;s27;s37;s37;s37;s28;s41;s41;s41;s28;s45;s45;s45;s28;s49;s49;s49;s17;/rC:3.3482,1.1119,-.2304;2.0071,.8471,-.2261;1.4493,-.4695,-.2578;2.4277,-1.5159,-.3604;3.8162,-1.2241,-.3523;4.2779,.0573,-.2749;3.7048,2.1353,-.2159;.0376,-.7815,-.2039;2.0142,-2.8617,-.4771;4.5129,-2.0537,-.4146;5.3397,.2714,-.268;.6817,-3.1545,-.4993;-.2642,-2.1244,-.3578;2.7667,-3.6393,-.5547;.3446,-4.1804,-.6039;-1.3055,-2.4175,-.3396;-1.2985,.1523,.1559;1.0914,1.9879,-.2809;1.3379,3.0453,.7273;2.2007,3.6469,.4442;.4511,3.6782,.775;1.5088,2.5748,1.6927;.973,2.542,-1.6529;.1501,3.2576,-1.6687;1.9072,3.0287,-1.9321;.7617,1.7218,-2.3361;-1.6817,-.0734,1.7711;-2.4983,.0691,-1.0239;-.4822,.3747,2.6269;-.6804,.2255,3.6973;.4287,-.1815,2.3809;-.2798,1.4429,2.4858;-2.0055,-1.5191,2.1853;-1.1404,-2.1774,2.0677;-2.2977,-1.5556,3.2442;-2.829,-1.9432,1.605;-2.8697,.8063,2.1945;-3.8052,.4915,1.7244;-3.0215,.7574,3.2821;-2.702,1.8565,1.9305;-3.5758,-1.0137,-.8268;-3.1658,-2.0276,-.822;-4.1261,-.8778,.1078;-4.3101,-.9743,-1.644;-3.2447,1.4174,-1.0982;-2.5575,2.2332,-1.3502;-4.0241,1.3914,-1.873;-3.7281,1.6773,-.1542;-1.8847,-.1466,-2.4191;-1.1154,.604,-2.6346;-1.4166,-1.1288,-2.5214;-2.6517,-.0591,-3.2015;-1.0844,1.3872,.1584;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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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">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</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  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>
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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>
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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>
                        <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">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <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">39  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">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  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">6D 0</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  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 0</scalar>
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                        <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">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                     </list>
                  </module>
                  <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">4.7434 0.6400 -0.8401</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8595</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-169.9026 -149.8021 -163.1358</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6785 1.1312 0.4765</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.9558 11.1448 -2.1889 3.6785 1.1312 0.4765</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">79.5912 13.8671 -5.5884 17.8956 2.7677 6.1738 20.1463 14.2892 -3.3584 -1.5002</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 y3="1.225167"
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                                 y3="-0.10655"
                                 z3="1.676283">
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                                 id="a28"
                                 x3="-2.603105"
                                 y3="0.112694"
                                 z3="-1.024139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.307225"
                                 y3="0.336009"
                                 z3="2.477362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.479472"
                                 y3="0.236591"
                                 z3="3.561538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.57339"
                                 y3="-0.26397"
                                 z3="2.22934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.061082"
                                 y3="1.381364"
                                 z3="2.264293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.795821"
                                 y3="-1.581053"
                                 z3="2.033948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.93999"
                                 y3="-2.204775"
                                 z3="1.758479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.95472"
                                 y3="-1.700432"
                                 z3="3.118064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.675552"
                                 y3="-1.988249"
                                 z3="1.52732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-2.722603"
                                 y3="0.714362"
                                 z3="2.227341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.681941"
                                 y3="0.406211"
                                 z3="1.801603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.803498"
                                 y3="0.602128"
                                 z3="3.320764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.59061"
                                 y3="1.780231"
                                 z3="2.010188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-3.633169"
                                 y3="-1.004968"
                                 z3="-0.764236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.202407"
                                 y3="-2.00926"
                                 z3="-0.821557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.095234"
                                 y3="-0.911249"
                                 z3="0.222547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.44649"
                                 y3="-0.964506"
                                 z3="-1.507111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-3.392313"
                                 y3="1.437566"
                                 z3="-0.980072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.750568"
                                 y3="2.276878"
                                 z3="-1.268138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.249405"
                                 y3="1.413825"
                                 z3="-1.673641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.782865"
                                 y3="1.655867"
                                 z3="0.016191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-2.145644"
                                 y3="-0.028644"
                                 z3="-2.488324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.48244"
                                 y3="0.794972"
                                 z3="-2.770659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.604763"
                                 y3="-0.959925"
                                 z3="-2.674069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.008914"
                                 y3="-0.001647"
                                 z3="-3.172931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.012594"
                                 y3="1.419873"
                                 z3="0.04503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a53" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                        </bondArray>
                        <formula concise="C20H31BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.0316999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H31BN/c1-19(2,3)21(20(4,5)6)16-13-9-11-15-12-10-14-17(18(15)16)22(7)8/h9-14,21H,1-8H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,37,41,45,49,19,23,12,6,9,5,13,1,4,8,2,3,27,28,17,18/E:(1,2,3,4,5,6)(7,8)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4/rA:53nC3C3C3C3C3C3HC3C3HHC3C3HHHB4NCHHHCHHHCCCHHHCHHHCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s27;s29;s29;s29;s27;s33;s33;s33;s27;s37;s37;s37;s28;s41;s41;s41;s28;s45;s45;s45;s28;s49;s49;s49;s17;/rC:3.3148,1.066,.4138;2.017,.9217,-.0434;1.4571,-.4052,-.25;2.4029,-1.4829,-.2209;3.7465,-1.2793,.2028;4.1743,-.0385,.5683;3.7101,2.0579,.5941;.0419,-.6947,-.4086;1.9998,-2.796,-.5617;4.4103,-2.1373,.252;5.1883,.118,.9231;.6904,-3.0444,-.8602;-.2526,-2.0096,-.7432;2.7417,-3.5894,-.5629;.3648,-4.0457,-1.1286;-1.2929,-2.2834,-.8634;-1.2751,.2331,.0388;1.2589,2.0591,-.3155;1.6154,3.3115,.2914;2.4817,3.8084,-.1853;.7599,3.9898,.2123;1.837,3.1703,1.3517;.7318,2.2029,-1.6532;-.21,2.7593,-1.6291;1.448,2.732,-2.3073;.5251,1.2252,-2.0798;-1.5453,-.1066,1.6763;-2.6031,.1127,-1.0241;-.3072,.336,2.4774;-.4795,.2366,3.5615;.5734,-.264,2.2293;-.0611,1.3814,2.2643;-1.7958,-1.5811,2.0339;-.94,-2.2048,1.7585;-1.9547,-1.7004,3.1181;-2.6756,-1.9882,1.5273;-2.7226,.7144,2.2273;-3.6819,.4062,1.8016;-2.8035,.6021,3.3208;-2.5906,1.7802,2.0102;-3.6332,-1.005,-.7642;-3.2024,-2.0093,-.8216;-4.0952,-.9112,.2225;-4.4465,-.9645,-1.5071;-3.3923,1.4376,-.9801;-2.7506,2.2769,-1.2681;-4.2494,1.4138,-1.6736;-3.7829,1.6559,.0162;-2.1456,-.0286,-2.4883;-1.4824,.795,-2.7707;-1.6048,-.9599,-2.6741;-3.0089,-.0016,-3.1729;-1.0126,1.4199,.045;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3930574 0.2415533 0.2111096</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">6 6 6 6 6 6 1 6 6 1 1 6 6 1 1 1 5 7 6 1 1 1 6 1 1 1 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006289400 -0.007079010 0.001898355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028474138 0.032455786 -0.002976367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005130393 -0.002048710 -0.000925924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001919252 -0.000655526 0.000018430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002368924 -0.001049622 -0.000064450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596468 0.000170891 0.000835170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001339661 0.000860631 -0.000325443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004592197 0.001651611 0.001397480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001108727 -0.001206772 -0.000083922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000514871 -0.000847138 -0.000096503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001774581 -0.000629832 -0.000196600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000969836 -0.000221658 -0.000010733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001929494 -0.002389797 -0.000731000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000641254 -0.000918658 -0.000142958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048263 -0.001250863 -0.000130394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000573150 -0.000265002 0.000120376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004663359 0.028605112 0.000161157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017356226 0.005224048 -0.001401948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004850690 -0.024137378 -0.022806580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006872858 0.009324484 0.002746621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001506392 0.001703340 0.001375837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000123514 0.000914513 0.002045598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031205 -0.014818737 0.030593017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001273603 0.001184642 -0.001673473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005671610 0.006060700 -0.007470423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000733333 0.000250368 -0.002389353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001433854 -0.005424520 -0.000176012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002874823 -0.005665051 0.001000615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000950686 0.001711699 -0.000831684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000738118 -0.001202824 0.002340976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000080568 0.000524951 -0.000804642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000252939 -0.001788756 -0.001814006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000778548 0.001046030 0.002722378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000269937 0.000111725 -0.000375963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000765760 -0.001221131 0.002242524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000402798 -0.000234299 -0.000493033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001198430 -0.000596419 -0.000315238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000705095 -0.000338875 -0.000414449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000675586 -0.000315476 0.001859467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000618902 -0.000824933 -0.000585256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000824007 0.000820749 -0.002688752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000427042 -0.000372764 0.000209633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000123701 0.000196121 0.000727750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002249441 -0.000861493 -0.001268036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000981732 -0.000627727 -0.000920305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000512261 -0.001086222 0.000880220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002125472 -0.000235512 -0.001539202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000311492 0.000035390 0.000500007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000245087 0.000948048 0.000640561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038942 -0.000384887 0.001244897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000145776 -0.000467003 0.000222397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001533353 -0.000126200 -0.001394824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003392697 -0.014508044 -0.000735995</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032455786</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006233756</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-860.429868777</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT395994.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-13T12:16:09.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   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">8   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">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   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">10  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  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  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  C  1S</scalar>
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                  <bond atomRefs2="a33 a36" order="S"/>
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                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
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                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
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               <formula convention="iupac:inchi"
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      </module>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE6206</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">tbu_naphthalene_hydride</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
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               <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">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECPFreq</scalar>
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                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
               </bondArray>
               <formula concise="C20H31BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">265.0316999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H31BN/c1-19(2,3)21(20(4,5)6)16-13-9-11-15-12-10-14-17(18(15)16)22(7)8/h9-14,21H,1-8H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,37,41,45,49,19,23,12,6,9,5,13,1,4,8,2,3,27,28,17,18/E:(1,2,3,4,5,6)(7,8)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4/rA:53nC3C3C3C3C3C3HC3C3HHC3C3HHHB4NCHHHCHHHCCCHHHCHHHCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s27;s29;s29;s29;s27;s33;s33;s33;s27;s37;s37;s37;s28;s41;s41;s41;s28;s45;s45;s45;s28;s49;s49;s49;s17;/rC:3.3148,1.066,.4138;2.017,.9217,-.0434;1.4571,-.4052,-.25;2.4029,-1.4829,-.2209;3.7465,-1.2793,.2028;4.1743,-.0385,.5683;3.7101,2.0579,.5941;.0419,-.6947,-.4086;1.9998,-2.796,-.5617;4.4103,-2.1373,.252;5.1883,.118,.9231;.6904,-3.0444,-.8602;-.2526,-2.0096,-.7432;2.7417,-3.5894,-.5629;.3648,-4.0457,-1.1286;-1.2929,-2.2834,-.8634;-1.2751,.2331,.0388;1.2589,2.0591,-.3155;1.6154,3.3115,.2914;2.4817,3.8084,-.1853;.7599,3.9898,.2123;1.837,3.1703,1.3517;.7318,2.2029,-1.6532;-.21,2.7593,-1.6291;1.448,2.732,-2.3073;.5251,1.2252,-2.0798;-1.5453,-.1066,1.6763;-2.6031,.1127,-1.0241;-.3072,.336,2.4774;-.4795,.2366,3.5615;.5734,-.264,2.2293;-.0611,1.3814,2.2643;-1.7958,-1.5811,2.0339;-.94,-2.2048,1.7585;-1.9547,-1.7004,3.1181;-2.6756,-1.9882,1.5273;-2.7226,.7144,2.2273;-3.6819,.4062,1.8016;-2.8035,.6021,3.3208;-2.5906,1.7802,2.0102;-3.6332,-1.005,-.7642;-3.2024,-2.0093,-.8216;-4.0952,-.9112,.2225;-4.4465,-.9645,-1.5071;-3.3923,1.4376,-.9801;-2.7506,2.2769,-1.2681;-4.2494,1.4138,-1.6736;-3.7829,1.6559,.0162;-2.1456,-.0286,-2.4883;-1.4824,.795,-2.7707;-1.6048,-.9599,-2.6741;-3.0089,-.0016,-3.1729;-1.0126,1.4199,.045;</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">tbu_naphthalene_hydride</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 = -1 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="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 19 19 19 23 23 23 27 27 27 28 28 28 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 53 19 23 20 21 22 24 25 26 29 33 37 41 45 49 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.3835 1.408 1.083 1.4549 1.3937 1.4342 1.4531 1.4235 1.4152 1.3624 1.0859 1.0856 1.3884 1.672 1.3657 1.0863 1.4049 1.0866 1.0824 1.694 1.7053 1.2155 1.4366 1.445 1.1067 1.0947 1.0923 1.0941 1.1049 1.0866 1.5396 1.5378 1.5374 1.542 1.5428 1.5405 1.1023 1.0941 1.0949 1.0942 1.1022 1.0938 1.0939 1.1021 1.0957 1.0943 1.0936 1.1023 1.0951 1.1028 1.0921 1.0945 1.0929 1.1021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 27 27 28 2 2 19 18 18 18 20 20 21 18 18 18 24 24 25 17 17 17 29 29 33 17 17 17 41 41 45 27 27 27 30 30 31 27 27 27 34 34 35 27 27 27 38 38 39 28 28 28 42 42 43 28 28 28 46 46 47 28 28 28 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 53 28 53 53 19 23 23 20 21 22 21 22 22 24 25 26 25 26 26 29 33 37 33 37 37 41 45 49 45 49 49 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">121.8086 119.5379 118.5144 120.1997 119.3126 120.4848 115.3833 124.8872 119.6517 121.4004 120.2972 118.2468 120.4287 118.5174 121.0347 119.5582 119.5354 120.8113 114.9361 128.8559 115.0156 119.6351 118.9088 121.4478 119.4311 120.5879 119.88 125.1144 118.0512 116.7132 105.8449 114.0454 111.9009 117.6587 103.0196 103.904 119.6084 117.4088 113.2574 113.8118 108.4075 110.3463 107.6029 108.499 107.988 110.1371 111.0536 110.0773 109.1128 107.6119 108.7681 108.4866 116.298 111.1947 106.5958 106.0104 107.6885 117.7951 108.6596 111.5737 106.0164 106.982 104.9428 111.112 111.8182 110.7307 107.4153 108.2194 107.3689 111.1346 110.8614 112.3499 107.3757 107.4726 107.4164 112.4379 110.9422 110.8619 107.0417 107.6103 107.7287 113.1676 111.8517 110.6524 106.9916 106.7888 107.0502 110.5416 111.1692 112.3742 107.8487 107.237 107.4625 110.86 112.7494 110.8278 107.3083 107.2151 107.6358</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 8 8 28 28 28 53 53 53 8 8 8 27 27 27 53 53 53 2 2 2 23 23 23 2 2 2 19 19 19 17 17 17 33 33 33 37 37 37 17 17 17 29 29 29 37 37 37 17 17 17 29 29 29 33 33 33 17 17 17 45 45 45 49 49 49 17 17 17 41 41 41 49 49 49 17 17 17 41 41 41 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 19 19 19 19 19 19 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 53 27 28 53 13 15 13 15 8 16 8 16 29 33 37 29 33 37 29 33 37 41 45 49 41 45 49 41 45 49 20 21 22 20 21 22 24 25 26 24 25 26 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">6.3064 -173.0686 -178.0459 2.5792 3.071 179.5529 -172.6198 3.8621 -12.4204 164.348 166.9472 -16.2844 -21.5423 122.1907 159.0846 -57.1824 10.0624 -172.6955 -166.8875 10.3546 173.106 -20.1325 -10.2537 156.5078 -1.3203 177.1039 -178.6172 -0.193 -2.9668 178.067 174.361 -4.6052 -5.561 178.0031 176.055 -0.381 3.5057 179.3607 -165.1448 10.7102 -83.7513 145.3272 27.7485 83.0015 -47.92 -165.4987 -3.9597 179.6979 174.9795 -1.3629 3.6924 -172.2125 -179.9389 4.1562 62.5005 -57.5756 178.7041 -168.6744 71.2494 -52.4708 -55.1187 -175.1948 61.0849 88.5186 -151.003 -35.7772 -36.3287 84.1498 -160.6245 -149.3931 -28.9147 86.3111 77.3127 -163.0014 -44.9319 -67.826 51.86 169.9294 149.8095 -89.2035 31.3108 -64.2321 56.7549 177.2691 173.7957 -66.1938 53.4982 -60.2533 59.7573 179.4493 54.2888 174.2994 -66.0086 60.3605 179.6979 -60.1025 -60.7269 58.6104 178.81 -174.1259 -54.7886 65.411 68.3552 -171.8077 -52.1529 -173.9296 -54.0924 65.5623 -60.1387 59.6985 179.3533 -61.1383 59.7978 179.0565 177.0184 -62.0455 57.2132 65.4162 -173.6478 -54.3891 58.8633 178.6064 -60.9024 -173.6197 -53.8766 66.6146 -60.5961 59.147 179.6382 -55.2647 65.0686 -174.2004 174.5658 -65.1009 55.6301 62.2265 -177.4402 -56.7091</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="153">0.00182 0.00260 0.00312 0.00344 0.00380 0.00421 0.00470 0.00579 0.00632 0.00817 0.01092 0.01399 0.01452 0.01658 0.01696 0.01770 0.01876 0.02097 0.02202 0.02346 0.02383 0.02510 0.02613 0.02689 0.02763 0.02989 0.03407 0.03442 0.03681 0.04018 0.04418 0.04455 0.04487 0.04531 0.04555 0.04584 0.04595 0.04635 0.04685 0.04712 0.04737 0.04770 0.04812 0.05271 0.05369 0.05667 0.05855 0.06016 0.06173 0.06311 0.06368 0.06933 0.07627 0.10959 0.11255 0.11284 0.11423 0.11426 0.11480 0.11758 0.11915 0.11963 0.12195 0.12273 0.12432 0.12588 0.12847 0.12920 0.13070 0.13402 0.13551 0.13716 0.14114 0.14155 0.14383 0.14421 0.14629 0.14992 0.15408 0.15770 0.15862 0.16483 0.16558 0.16709 0.16980 0.17468 0.17703 0.17997 0.18391 0.18699 0.18871 0.19083 0.19719 0.20027 0.20242 0.20309 0.20605 0.22520 0.23832 0.24148 0.26676 0.26816 0.27183 0.27223 0.27553 0.28535 0.29904 0.30163 0.30565 0.30946 0.31611 0.31645 0.31694 0.31824 0.31883 0.32032 0.32714 0.32866 0.33200 0.33369 0.33421 0.33480 0.33495 0.33575 0.33690 0.33772 0.33923 0.34032 0.34185 0.34246 0.34306 0.34562 0.34886 0.35497 0.35623 0.35708 0.35792 0.35862 0.36740 0.37005 0.39041 0.40002 0.40807 0.41618 0.42507 0.43586 0.44580 0.47012 0.47980 0.51770 0.52228 0.54382 0.83740</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 68.39 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00025824 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="291">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="291">2.61450 2.66071 2.04650 2.74928 2.63374 2.71029 2.74604 2.68997 2.67433 2.57462 2.05210 2.05157 2.62366 3.15962 2.58086 2.05272 2.65495 2.05337 2.04552 3.20113 3.22250 2.29697 2.71472 2.73065 2.09136 2.06865 2.06423 2.06764 2.08803 2.05333 2.90941 2.90604 2.90531 2.91395 2.91538 2.91109 2.08298 2.06748 2.06902 2.06781 2.08282 2.06699 2.06710 2.08275 2.07065 2.06788 2.06666 2.08298 2.06946 2.08402 2.06381 2.06828 2.06520 2.08269 2.12596 2.08633 2.06847 2.09788 2.08240 2.10286 2.01382 2.17969 2.08832 2.11884 2.09958 2.06380 2.10188 2.06852 2.11245 2.08668 2.08629 2.10855 2.00601 2.24896 2.00740 2.08803 2.07535 2.11966 2.08447 2.10466 2.09230 2.18366 2.06038 2.03703 1.84734 1.99047 1.95304 2.05353 1.79803 1.81347 2.08756 2.04917 1.97671 1.98639 1.89207 1.92591 1.87802 1.89366 1.88475 1.92225 1.93825 1.92121 1.90438 1.87818 1.89836 1.89345 2.02978 1.94071 1.86045 1.85023 1.87952 2.05591 1.89647 1.94733 1.85034 1.86719 1.83160 1.93927 1.95160 1.93261 1.87475 1.88878 1.87394 1.93966 1.93490 1.96088 1.87406 1.87575 1.87477 1.96241 1.93631 1.93491 1.86823 1.87815 1.88022 1.97515 1.95218 1.93125 1.86736 1.86382 1.86838 1.92931 1.94027 1.96130 1.88231 1.87164 1.87558 1.93487 1.96785 1.93431 1.87288 1.87126 1.87860 0.11007 -3.02062 -3.10749 0.04502 0.05360 3.13379 -3.01278 0.06741 -0.21678 2.86841 2.91378 -0.28422 -0.37598 2.13263 2.77655 -0.99802 0.17562 -3.01411 -2.91274 0.18072 3.02127 -0.35138 -0.17896 2.73158 -0.02304 3.09105 -3.11746 -0.00337 -0.05178 3.10785 3.04317 -0.08038 -0.09706 3.10674 3.07274 -0.00665 0.06119 3.13043 -2.88232 0.18693 -1.46174 2.53644 0.48430 1.44865 -0.83636 -2.88850 -0.06911 3.13632 3.05397 -0.02379 0.06444 -3.00568 -3.14053 0.07254 1.09084 -1.00488 3.11897 -2.94392 1.24354 -0.91579 -0.96200 -3.05773 1.06613 1.54494 -2.63550 -0.62443 -0.63405 1.46869 -2.80343 -2.60740 -0.50466 1.50641 1.34936 -2.84491 -0.78421 -1.18379 0.90513 2.96583 2.61467 -1.55689 0.54648 -1.12106 0.99056 3.09393 3.03331 -1.15530 0.93372 -1.05162 1.04296 3.13198 0.94752 3.04210 -1.15207 1.05349 3.13632 -1.04899 -1.05989 1.02294 3.12082 -3.03907 -0.95624 1.14164 1.19302 -2.99861 -0.91024 -3.03564 -0.94409 1.14428 -1.04962 1.04194 3.13031 -1.06706 1.04367 3.12512 3.08955 -1.08290 0.99856 1.14173 -3.03073 -0.94927 1.02736 3.11727 -1.06295 -3.03024 -0.94032 1.16264 -1.05760 1.03231 3.13528 -0.96455 1.13566 -3.04037 3.04675 -1.13623 0.97093 1.08606 -3.09692 -0.98976</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.026372e-09</scalar>
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                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
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                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">6 6 7 7 2 2 7 7 1 1 18 18 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 8 8 28 28 28 53 53 53 8 8 8 27 27 27 53 53 53 2 2 2 23 23 23 2 2 2 19 19 19 17 17 17 33 33 33 37 37 37 17 17 17 29 29 29 37 37 37 17 17 17 29 29 29 33 33 33 17 17 17 45 45 45 49 49 49 17 17 17 41 41 41 49 49 49 17 17 17 41 41 41 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 19 19 19 19 19 19 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">3 18 3 18 5 11 5 11 4 8 4 8 19 23 19 23 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 53 27 28 53 13 15 13 15 8 16 8 16 29 33 37 29 33 37 29 33 37 41 45 49 41 45 49 41 45 49 20 21 22 20 21 22 24 25 26 24 25 26 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">6.3064 -173.0686 -178.0459 2.5792 3.071 179.5529 -172.6198 3.8621 -12.4204 164.348 166.9472 -16.2844 -21.5423 122.1907 159.0846 -57.1824 10.0624 -172.6955 -166.8875 10.3546 173.106 -20.1325 -10.2537 156.5078 -1.3203 177.1039 -178.6172 -0.193 -2.9668 178.067 174.361 -4.6052 -5.561 178.0031 176.055 -0.381 3.5057 179.3607 -165.1448 10.7102 -83.7513 145.3272 27.7485 83.0015 -47.92 -165.4987 -3.9597 179.6979 174.9795 -1.3629 3.6924 -172.2125 -179.9389 4.1562 62.5005 -57.5756 178.7041 -168.6744 71.2494 -52.4708 -55.1187 -175.1948 61.0849 88.5186 -151.003 -35.7772 -36.3287 84.1498 -160.6245 -149.3931 -28.9147 86.3111 77.3127 -163.0014 -44.9319 -67.826 51.86 169.9294 149.8095 -89.2035 31.3108 -64.2321 56.7549 177.2691 173.7957 -66.1938 53.4982 -60.2533 59.7573 179.4493 54.2888 174.2994 -66.0086 60.3605 179.6979 -60.1025 -60.7269 58.6104 178.81 -174.1259 -54.7886 65.411 68.3552 -171.8077 -52.1529 -173.9296 -54.0924 65.5623 -60.1387 59.6985 179.3533 -61.1383 59.7978 179.0565 177.0184 -62.0455 57.2132 65.4162 -173.6478 -54.3891 58.8633 178.6064 -60.9024 -173.6197 -53.8766 66.6146 -60.5961 59.147 179.6382 -55.2647 65.0686 -174.2004 174.5658 -65.1009 55.6301 62.2265 -177.4402</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3930574 0.2415533 0.2111096</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">-860.429868777</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=111</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   162 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  0 Test12= 5.02D-14 1.00D-09 XBig12= 1.61D+02 4.02D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    52 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  1 Test12= 5.02D-14 1.00D-09 XBig12= 1.59D+01 4.19D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  2 Test12= 5.02D-14 1.00D-09 XBig12= 4.37D-01 7.63D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  3 Test12= 5.02D-14 1.00D-09 XBig12= 5.29D-03 9.57D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  4 Test12= 5.02D-14 1.00D-09 XBig12= 4.77D-05 7.00D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  5 Test12= 5.02D-14 1.00D-09 XBig12= 3.69D-07 3.97D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">157 vectors produced by pass  6 Test12= 5.02D-14 1.00D-09 XBig12= 2.51D-09 3.52D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">50 vectors produced by pass  7 Test12= 5.02D-14 1.00D-09 XBig12= 1.49D-11 2.44D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  8 Test12= 5.02D-14 1.00D-09 XBig12= 8.94D-14 2.08D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  9 Test12= 5.02D-14 1.00D-09 XBig12= 5.50D-16 1.97D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1167 with   162 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      325.79 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">78 79 80 81 82 83 84 85 86 87</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">-0.260077 -0.254928 -0.242137 -0.222603 -0.199656 0.070446 0.077267 0.078035 0.080765 0.085333</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.206593 1.334933 1.206637 1.291479 1.411046 0.146502 0.129942 0.196540 0.818892 0.380368</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.562777555156D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT201649.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-13T12:44:42.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-10.23581 -10.23556 -10.22771 -10.22620 -10.22435 -10.22397 -10.20692 -10.20015 -10.19851 -10.19388 -10.19376 -10.19297 -10.19006 -10.18747 -10.18685 -10.18338 -6.68387 -0.99524 -0.90988 -0.86171 -0.82580 -0.81311 -0.80596 -0.78321 -0.76353 -0.75514 -0.70942 -0.70564 -0.69768 -0.69707 -0.69617 -0.64969 -0.64446 -0.60669 -0.57681 -0.54931 -0.54859 -0.54338 -0.52888 -0.51055 -0.50304 -0.49669 -0.48987 -0.46740 -0.45827 -0.45519 -0.44573 -0.44438 -0.44016 -0.43568 -0.43412 -0.43017 -0.42042 -0.41485 -0.40904 -0.40728 -0.40355 -0.39573 -0.39126 -0.38606 -0.38371 -0.37199 -0.36966 -0.36761 -0.35642 -0.35137 -0.33482 -0.32967 -0.31894 -0.31692 -0.31111 -0.27260 -0.26008 -0.25493 -0.24214 -0.22260 -0.19966</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="612">0.07045 0.07727 0.07803 0.08076 0.08533 0.08913 0.09220 0.09601 0.10055 0.10294 0.10632 0.10729 0.10995 0.11467 0.12016 0.12379 0.12873 0.13002 0.13158 0.13537 0.14249 0.14411 0.14711 0.14927 0.15214 0.15783 0.16177 0.16761 0.17018 0.17072 0.17609 0.17807 0.18356 0.18697 0.18927 0.19368 0.19441 0.19809 0.19996 0.20221 0.20405 0.20549 0.20594 0.21373 0.21482 0.21671 0.21879 0.22127 0.22408 0.22820 0.22969 0.23160 0.23340 0.23525 0.23709 0.24240 0.24265 0.24659 0.24774 0.24844 0.24947 0.25346 0.25699 0.25854 0.26013 0.26267 0.26447 0.26481 0.26817 0.27066 0.27258 0.27567 0.27813 0.28228 0.28277 0.28313 0.28752 0.29146 0.29279 0.29497 0.30418 0.30586 0.30783 0.31022 0.31372 0.31556 0.31798 0.32142 0.32324 0.32695 0.32860 0.33041 0.33459 0.33756 0.34141 0.34254 0.34804 0.34841 0.34949 0.35050 0.35163 0.35749 0.35815 0.36213 0.36435 0.36785 0.37213 0.37380 0.37441 0.37515 0.38056 0.38321 0.38492 0.39098 0.39413 0.39847 0.40123 0.40271 0.40499 0.40638 0.41022 0.41524 0.41667 0.41967 0.42440 0.42540 0.42621 0.43086 0.43275 0.43320 0.43817 0.44101 0.44340 0.44639 0.44800 0.45216 0.45449 0.45868 0.46191 0.46840 0.46958 0.47454 0.47733 0.48064 0.48636 0.48826 0.49173 0.49607 0.50008 0.50188 0.50773 0.51021 0.51593 0.52344 0.52542 0.52646 0.53400 0.53827 0.54291 0.55619 0.55928 0.56854 0.57764 0.59172 0.59925 0.60650 0.61383 0.61528 0.62126 0.63137 0.63543 0.63885 0.65807 0.66179 0.66437 0.67589 0.67784 0.68168 0.69109 0.69594 0.70646 0.70884 0.71521 0.72054 0.72345 0.72477 0.73188 0.73582 0.74015 0.74294 0.74314 0.74590 0.75224 0.75610 0.76062 0.76902 0.77242 0.77592 0.78468 0.78752 0.79232 0.79373 0.79871 0.80177 0.80591 0.81286 0.82018 0.82581 0.83058 0.83493 0.83777 0.83993 0.84400 0.85126 0.85574 0.86103 0.86434 0.86832 0.87118 0.87709 0.88061 0.88408 0.88927 0.89195 0.89716 0.90023 0.90298 0.91069 0.91281 0.91752 0.92497 0.92793 0.93100 0.93753 0.93926 0.94188 0.94521 0.94742 0.95078 0.95634 0.96040 0.96809 0.97364 0.97726 0.98592 0.98698 0.98875 0.99594 0.99743 1.00171 1.01186 1.01759 1.02040 1.02902 1.03516 1.04396 1.06143 1.06358 1.06552 1.07359 1.08083 1.08492 1.08764 1.09551 1.10741 1.10821 1.12216 1.12797 1.14109 1.15051 1.15395 1.16343 1.17319 1.18554 1.18830 1.19459 1.20292 1.20965 1.21779 1.22227 1.22772 1.24724 1.25324 1.26601 1.26713 1.27384 1.28423 1.29570 1.30227 1.30650 1.31622 1.32041 1.33264 1.34241 1.35434 1.37009 1.37868 1.40229 1.41144 1.43103 1.43790 1.44346 1.46502 1.46954 1.48472 1.48804 1.51198 1.51870 1.54035 1.55191 1.57358 1.57557 1.58362 1.59076 1.60968 1.62022 1.62606 1.62753 1.63428 1.63842 1.64485 1.65096 1.66556 1.67344 1.67870 1.68153 1.68681 1.69159 1.69699 1.70294 1.70606 1.70811 1.71597 1.72163 1.72838 1.72926 1.73906 1.74044 1.74887 1.75109 1.75512 1.75681 1.76342 1.77110 1.77512 1.78017 1.78658 1.79276 1.79822 1.80264 1.80699 1.82071 1.83037 1.83763 1.83899 1.84996 1.85773 1.86020 1.86392 1.86994 1.87403 1.88122 1.88349 1.89072 1.89514 1.90004 1.90279 1.90635 1.91612 1.91804 1.92610 1.93247 1.93902 1.94072 1.94980 1.96096 1.97492 1.98078 1.98398 1.99308 2.00011 2.00903 2.02355 2.02548 2.03111 2.04278 2.04794 2.05254 2.05965 2.06287 2.07130 2.07967 2.08388 2.08859 2.10325 2.10844 2.12492 2.12902 2.13970 2.14900 2.15802 2.16220 2.17326 2.17759 2.18517 2.19753 2.20582 2.21481 2.22615 2.22790 2.23181 2.24134 2.25161 2.25305 2.26730 2.27520 2.27886 2.28887 2.30186 2.31475 2.32529 2.33162 2.33929 2.34506 2.35261 2.35900 2.36935 2.37009 2.37824 2.40413 2.40770 2.43134 2.43557 2.44732 2.46695 2.48132 2.48397 2.49928 2.50529 2.51370 2.55109 2.55395 2.56181 2.57574 2.59246 2.60070 2.61592 2.62808 2.63109 2.63314 2.63554 2.64049 2.64721 2.65573 2.66845 2.67182 2.67846 2.69065 2.69227 2.69952 2.71603 2.71892 2.72446 2.72900 2.73208 2.74091 2.74301 2.74795 2.75555 2.76258 2.77293 2.77370 2.77528 2.78443 2.79044 2.79433 2.80525 2.81869 2.83313 2.83811 2.84974 2.85800 2.86998 2.87197 2.88105 2.88734 2.89301 2.90014 2.90962 2.91116 2.92259 2.92620 2.93275 2.93932 2.94998 2.96120 2.96335 2.97380 2.97490 2.98171 2.98590 3.00095 3.00300 3.00941 3.02015 3.02511 3.03118 3.04004 3.04780 3.05233 3.06755 3.07722 3.08619 3.10484 3.11617 3.11683 3.13351 3.15865 3.17131 3.19052 3.19325 3.20304 3.21094 3.25728 3.26132 3.27381 3.29856 3.30738 3.32537 3.33525 3.35204 3.35853 3.37055 3.38421 3.42160 3.44664 3.45255 3.47958 3.50875 3.52071 3.54006 3.54987 3.56029 3.59286 3.61369 3.63474 3.65790 3.68858 3.71419 3.72836 3.74018 3.78098 3.81586 3.85258 3.89629 3.91734 3.95112 3.95906 3.96175 3.96591 3.96926 3.97918 3.98115 3.98185 3.99010 4.00033 4.00588 4.01236 4.01760 4.02548 4.03862 4.05148 4.11979 4.15142 4.18793 4.22536 4.23805 4.25969 4.32548 4.37923 4.44627 4.46220 4.46506 4.47675 4.48285 4.59921 4.97601 4.99186 5.07439 5.24072 14.99380 23.81675 24.03862 24.04582 24.06400 24.13393 24.13997 24.17341 24.17980 24.18557 24.19903 24.20324 24.20732 24.21330 24.23136 24.24645 24.25956 24.30570 24.33479 24.39793 24.40557 35.83251</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">78 79 80 81 82 83 84 85 86 87</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">-0.26008 -0.25493 -0.24214 -0.22260 -0.19966 0.07045 0.07727 0.07803 0.08076 0.08533</array>
                        <matrix cols="10"
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                           <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">9   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">10  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">11  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">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>
                           <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">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>
                           <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">14  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">15  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">16  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">17  B  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">18  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>
                           <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">19  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>
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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>
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                           <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>
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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">20  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">21  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">22  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">23  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>
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                           <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">24  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">25  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">26  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">27  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>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <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>
                           <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">28  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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  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">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        </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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H C C H H C C H H H B N C H H H C H H H C C C H H H C H H H C H H H C H H H C H H H C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">-0.194183 -0.182568 -0.110229 0.409096 -0.244632 -0.625744 0.158765 0.189695 -0.230856 0.161266 0.203044 -0.453249 0.001226 0.187077 0.195793 0.177732 -1.117523 0.356978 -0.412989 0.143757 0.169655 0.162628 -0.315802 0.181038 0.146469 0.172976 0.202765 0.025119 -0.438382 0.137155 0.158805 0.178699 -0.501711 0.174928 0.131977 0.129599 -0.493303 0.122483 0.121115 0.160207 -0.404661 0.118547 0.146122 0.129984 -0.411825 0.158572 0.105728 0.119082 -0.443239 0.112658 0.162859 0.131377 -0.164078</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="701">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</array>
                     <array dataType="xsd:string"
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                        y3="-0.95992526"
                        z3="-2.6740686"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.00891381"
                        y3="-0.00164657"
                        z3="-3.17293054"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.01259436"
                        y3="1.41987331"
                        z3="0.04502965"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a53" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">265.0316999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H31BN/c1-19(2,3)21(20(4,5)6)16-13-9-11-15-12-10-14-17(18(15)16)22(7)8/h9-14,21H,1-8H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,37,41,45,49,19,23,12,6,9,5,13,1,4,8,2,3,27,28,17,18/E:(1,2,3,4,5,6)(7,8)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4/rA:53nC3C3C3C3C3C3HC3C3HHC3C3HHHB4NCHHHCHHHCCCHHHCHHHCHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s27;s29;s29;s29;s27;s33;s33;s33;s27;s37;s37;s37;s28;s41;s41;s41;s28;s45;s45;s45;s28;s49;s49;s49;s17;/rC:3.3148,1.066,.4138;2.017,.9217,-.0434;1.4571,-.4052,-.25;2.4029,-1.4829,-.2209;3.7465,-1.2793,.2028;4.1743,-.0385,.5683;3.7101,2.0579,.5941;.0419,-.6947,-.4086;1.9998,-2.796,-.5617;4.4103,-2.1373,.252;5.1883,.118,.9231;.6904,-3.0444,-.8602;-.2526,-2.0096,-.7432;2.7417,-3.5894,-.5629;.3648,-4.0457,-1.1286;-1.2929,-2.2834,-.8634;-1.2751,.2331,.0388;1.2589,2.0591,-.3155;1.6154,3.3115,.2914;2.4817,3.8084,-.1853;.7599,3.9898,.2123;1.837,3.1703,1.3517;.7318,2.2029,-1.6532;-.21,2.7593,-1.6291;1.448,2.732,-2.3073;.5251,1.2252,-2.0798;-1.5453,-.1066,1.6763;-2.6031,.1127,-1.0241;-.3072,.336,2.4774;-.4795,.2366,3.5615;.5734,-.264,2.2293;-.0611,1.3814,2.2643;-1.7958,-1.5811,2.0339;-.94,-2.2048,1.7585;-1.9547,-1.7004,3.1181;-2.6756,-1.9882,1.5273;-2.7226,.7144,2.2273;-3.6819,.4062,1.8016;-2.8035,.6021,3.3208;-2.5906,1.7802,2.0102;-3.6332,-1.005,-.7642;-3.2024,-2.0093,-.8216;-4.0952,-.9112,.2225;-4.4465,-.9645,-1.5071;-3.3923,1.4376,-.9801;-2.7506,2.2769,-1.2681;-4.2494,1.4138,-1.6736;-3.7829,1.6559,.0162;-2.1456,-.0286,-2.4883;-1.4824,.795,-2.7707;-1.6048,-.9599,-2.6741;-3.0089,-.0016,-3.1729;-1.0126,1.4199,.045;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
