<?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-IRENE3273</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Me_cycloMe2_DZ</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</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">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">OptCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCFCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt=(MaxStep=10)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(Regular,Orbitals=20)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.70376"
                        y3="0.88749"
                        z3="0.24781"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.68311"
                        y3="0.95353"
                        z3="0.34654"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.39113"
                        y3="2.14663"
                        z3="0.18495"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.65166"
                        y3="3.32357"
                        z3="-0.05949"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.74283"
                        y3="3.25962"
                        z3="-0.13496"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.41548"
                        y3="2.05048"
                        z3="0.00597"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.21446"
                        y3="-0.06227"
                        z3="0.3592"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.22747"
                        y3="0.03154"
                        z3="0.52609"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.32021"
                        y3="4.15893"
                        z3="-0.30756"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.49745"
                        y3="2.02898"
                        z3="-0.06664"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.33916"
                        y3="4.54405"
                        z3="-0.27352"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.18562"
                        y3="5.00418"
                        z3="0.81424"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.88131"
                        y3="4.2281"
                        z3="1.13177"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.78478"
                        y3="5.85122"
                        z3="0.47252"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.60257"
                        y3="5.31892"
                        z3="1.6945"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.58644"
                        y3="5.63204"
                        z3="-0.86492"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.05655"
                        y3="5.28351"
                        z3="-1.7531"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.14356"
                        y3="6.0872"
                        z3="-0.17489"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.2857"
                        y3="6.41262"
                        z3="-1.17327"/>
                  <atom elementType="B"
                        id="a20"
                        x3="3.03787"
                        y3="2.04519"
                        z3="0.16373"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.74344"
                        y3="1.59778"
                        z3="1.55804"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.70418"
                        y3="1.56224"
                        z3="-1.23816"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.27411"
                        y3="1.69096"
                        z3="1.40411"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.31206"
                        y3="2.51007"
                        z3="2.71584"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.34031"
                        y3="0.16118"
                        z3="1.93942"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.23852"
                        y3="1.65899"
                        z3="-1.12982"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.29133"
                        y3="0.1165"
                        z3="-1.57169"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.23986"
                        y3="2.44487"
                        z3="-2.40617"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.8203"
                        y3="1.02966"
                        z3="0.13736"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.76064"
                        y3="1.26221"
                        z3="2.29196"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.55718"
                        y3="2.75282"
                        z3="1.38254"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.5614"
                        y3="3.55721"
                        z3="2.51405"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.23185"
                        y3="2.45326"
                        z3="2.89046"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.81243"
                        y3="2.22252"
                        z3="3.64977"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.7691"
                        y3="-0.1087"
                        z3="2.91334"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.25206"
                        y3="0.06439"
                        z3="2.02396"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.68132"
                        y3="-0.58341"
                        z3="1.21769"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.70013"
                        y3="1.20786"
                        z3="-2.01989"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.52166"
                        y3="2.72098"
                        z3="-1.14293"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.20117"
                        y3="0.01748"
                        z3="-1.62166"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.69148"
                        y3="-0.17732"
                        z3="-2.55087"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.65428"
                        y3="-0.60996"
                        z3="-0.84219"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.49411"
                        y3="3.49678"
                        z3="-2.23817"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.71398"
                        y3="2.13368"
                        z3="-3.34619"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.15522"
                        y3="2.38373"
                        z3="-2.5490"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.91146"
                        y3="1.1243"
                        z3="0.12086"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.61314"
                        y3="-0.04666"
                        z3="0.15395"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C17H28BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.99959999999987</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H28BN/c1-16(2)12-9-13-17(3,4)18(16)14-10-7-8-11-15(14)19(5)6/h7-8,10-11H,9,12-13H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,27,28,12,16,1,6,29,2,5,23,26,3,4,21,22,20,11/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:-.7038,.8875,.2478;.6831,.9535,.3465;1.3911,2.1466,.185;.6517,3.3236,-.0595;-.7428,3.2596,-.135;-1.4155,2.0505,.006;-1.2145,-.0623,.3592;1.2275,.0315,.5261;-1.3202,4.1589,-.3076;-2.4975,2.029,-.0666;1.3392,4.5441,-.2735;2.1856,5.0042,.8142;2.8813,4.2281,1.1318;2.7848,5.8512,.4725;1.6026,5.3189,1.6945;.5864,5.632,-.8649;.0566,5.2835,-1.7531;-.1436,6.0872,-.1749;1.2857,6.4126,-1.1733;3.0379,2.0452,.1637;3.7434,1.5978,1.558;3.7042,1.5622,-1.2382;5.2741,1.691,1.4041;3.3121,2.5101,2.7158;3.3403,.1612,1.9394;5.2385,1.659,-1.1298;3.2913,.1165,-1.5717;3.2399,2.4449,-2.4062;5.8203,1.0297,.1374;5.7606,1.2622,2.292;5.5572,2.7528,1.3825;3.5614,3.5572,2.5141;2.2319,2.4533,2.8905;3.8124,2.2225,3.6498;3.7691,-.1087,2.9133;2.2521,.0644,2.024;3.6813,-.5834,1.2177;5.7001,1.2079,-2.0199;5.5217,2.721,-1.1429;2.2012,.0175,-1.6217;3.6915,-.1773,-2.5509;3.6543,-.61,-.8422;3.4941,3.4968,-2.2382;3.714,2.1337,-3.3462;2.1552,2.3837,-2.549;6.9115,1.1243,.1209;5.6131,-.0467,.154;</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.01/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=Me_cycloMe2.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=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=60GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Me_cycloMe2_DZ.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=10,18=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=300,8=10,18=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=300,8=10,18=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">Me_cycloMe2_DZ</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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 29 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3919 1.3848 1.0841 1.3967 1.0856 1.4113 1.65 1.398 1.4171 1.3908 1.0825 1.0846 1.4531 1.4492 1.0895 1.0924 1.1018 1.0914 1.1028 1.0924 1.6255 1.6256 1.5412 1.5359 1.5401 1.5412 1.5401 1.5359 1.5298 1.0995 1.0992 1.0952 1.0957 1.0979 1.0978 1.0958 1.0916 1.5298 1.0995 1.0992 1.0958 1.0978 1.0916 1.0952 1.0978 1.0957 1.0954 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 21 21 21 35 35 36 22 22 22 29 29 38 22 22 22 40 40 41 22 22 22 43 43 44 23 23 23 26 26 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 29 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 26 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">118.9881 120.2412 120.7708 122.5055 118.1008 119.3665 117.8259 117.0575 124.8879 119.5946 119.3544 121.0099 121.1128 120.1739 118.7132 119.9519 120.5137 119.5324 116.2498 117.1464 111.7362 111.3805 109.3224 112.3506 107.0541 107.9714 108.5842 110.1541 113.4747 108.6131 108.6397 108.0147 107.7828 116.0469 116.0042 118.6891 109.1954 111.1755 110.8279 108.5618 109.9445 107.0907 109.1955 110.8416 111.1733 109.9397 108.5636 107.0817 114.2775 109.5881 108.4302 110.0055 108.0237 106.1776 111.4135 111.4837 110.9588 107.6614 107.6627 107.468 110.2894 111.1903 113.0028 107.3212 107.2682 107.5175 114.268 109.5912 108.4369 110.0061 108.0227 106.1785 111.1862 110.2851 113.0081 107.3228 107.5248 107.2626 111.416 110.9594 111.4892 107.6589 107.662 107.4621 111.8569 109.3163 110.1473 109.3176 110.157 105.8616</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 22 22 22 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 29 38 39 29 38 39 29 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 26 46 47 26 46 47 26 46 47 23 46 47 23 46 47 23 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-1.2841 -179.3746 178.7114 0.6208 0.0374 -179.4437 -179.958 0.5608 1.344 -173.4338 179.4112 4.6335 -0.1814 -177.8739 174.1476 -3.545 -66.8875 79.5139 118.744 -94.8546 -1.0224 179.0999 176.631 -3.2466 -60.2738 163.928 122.0672 -13.731 1.1021 -179.4116 -179.0185 0.4678 52.4517 170.5525 -68.8289 -169.4515 -51.3508 69.2678 -49.2865 72.7579 -167.4003 173.0243 -64.9313 54.9105 -174.3716 -54.6135 64.3708 40.1661 159.9243 -81.0915 174.3473 -64.3923 54.5882 -40.1761 81.0843 -159.9352 -48.4045 -172.3813 72.1319 -169.7626 66.2606 -49.2263 73.3883 -50.5885 -166.0753 -58.4449 61.858 -178.3931 61.6894 -178.0078 -58.2589 -179.6451 -59.3422 60.4066 -176.3638 -57.432 63.5851 62.8212 -178.247 -57.2299 -54.9442 63.9876 -174.9952 48.4195 172.3927 -72.1142 -73.3872 50.5859 166.0791 169.7762 -66.2507 49.2425 57.3452 176.2736 -63.6821 178.166 -62.9056 57.1387 -64.0742 54.8542 174.8985 58.4382 178.3838 -61.8708 -61.696 58.2496 177.995 179.6482 -60.4063 59.3392 59.989 -178.7937 -62.8751 -176.258 -55.0407 60.8779 -60.7733 60.4441 176.3627 -59.9953 178.7881 62.8633 176.2542 55.0376 -60.8872 60.7686 -60.448 -176.3728</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="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 18 out of a maximum of 282</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="135">0.00203 0.00226 0.00250 0.00293 0.00311 0.00407 0.00470 0.00629 0.00935 0.01345 0.01447 0.01719 0.01926 0.01974 0.02072 0.02144 0.02183 0.02237 0.02239 0.02252 0.02266 0.02424 0.02916 0.03461 0.04137 0.04749 0.04812 0.04953 0.05063 0.05245 0.05343 0.05475 0.05488 0.05533 0.05542 0.05615 0.05687 0.06024 0.06498 0.06996 0.07070 0.07197 0.07520 0.07573 0.07681 0.07762 0.08154 0.08588 0.08629 0.08632 0.09119 0.12098 0.13796 0.14578 0.14884 0.15692 0.15795 0.15962 0.15974 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16016 0.16024 0.16042 0.16060 0.16088 0.16179 0.16274 0.16338 0.16962 0.17035 0.17789 0.18980 0.20516 0.21630 0.21945 0.22027 0.22589 0.24105 0.24725 0.25677 0.26268 0.28080 0.28226 0.28466 0.28521 0.28903 0.29221 0.30062 0.30680 0.33262 0.33372 0.33506 0.33745 0.33765 0.33783 0.33801 0.33918 0.33930 0.33935 0.33985 0.34150 0.34168 0.34177 0.34205 0.34276 0.34366 0.34407 0.34532 0.34557 0.34651 0.34695 0.34773 0.35278 0.35449 0.35502 0.35791 0.35860 0.37445 0.38404 0.38776 0.41155 0.42295 0.44767 0.46396 0.46804 0.47755 0.48884 0.68315</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-5.78051277e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="266">2.63345 2.61908 2.05046 2.64511 2.05440 2.68245 2.98438 2.65305 2.65836 2.63007 2.04636 2.05223 2.73347 2.73648 2.06763 2.06596 2.08038 2.06526 2.08411 2.06477 3.04417 3.02873 2.92005 2.90683 2.93178 2.91701 2.93295 2.90547 2.88899 2.07728 2.07974 2.06722 2.06781 2.07426 2.07388 2.06679 2.06415 2.88903 2.07731 2.07907 2.07011 2.07344 2.06482 2.06614 2.07497 2.06774 2.07081 2.07326 2.06865 2.10168 2.11283 2.14618 2.06155 2.07520 2.05691 2.02699 2.19805 2.07545 2.11155 2.09519 2.11984 2.09969 2.06365 2.09861 2.10392 2.08063 2.08448 2.06345 1.97206 1.95639 1.90697 1.97498 1.84437 1.88220 1.89345 1.92562 1.98216 1.89776 1.89290 1.87849 1.88379 2.09723 2.08381 2.09196 1.93385 1.98213 1.88713 1.90089 1.90270 1.85419 1.95777 1.83827 1.98852 1.91633 1.89866 1.86028 1.99241 1.90509 1.89910 1.92537 1.88770 1.84844 1.95456 1.94524 1.92376 1.88019 1.87071 1.88636 1.90000 1.94607 1.98573 1.86988 1.87292 1.88446 1.99804 1.90754 1.89141 1.92507 1.88593 1.84958 1.94608 1.90306 1.97741 1.87653 1.88427 1.87250 1.95413 1.91911 1.94461 1.88392 1.87310 1.88642 1.94176 1.91124 1.92295 1.90982 1.92624 1.84953 -0.02049 -3.13761 3.12890 0.01178 0.01433 -3.11961 -3.13511 0.01414 -0.00332 -3.09466 3.11362 0.02228 0.03268 -3.06092 3.11855 0.02495 -1.28446 1.70415 1.91201 -1.38256 -0.03946 3.09729 3.05460 -0.09183 -0.71291 3.05216 2.47722 -0.04090 0.01559 -3.13356 -3.12126 0.01278 0.86730 2.90565 -1.26598 -2.86725 -0.82890 1.28266 -0.91824 1.21110 -2.97459 2.80858 -1.34526 0.75222 -2.74340 -0.59741 1.45563 0.55189 2.69788 -1.53227 2.77150 -1.42775 0.60472 -0.52260 1.56133 -2.68938 -0.80623 -2.96971 1.30391 -2.99856 1.12115 -0.88842 1.26854 -0.89493 -2.90450 -1.16151 0.94620 3.04075 1.00248 3.11020 -1.07844 3.04962 -1.12585 0.96870 3.07616 -1.14780 0.98858 0.97244 3.03166 -1.11514 -1.07349 0.98573 3.12211 0.74034 2.90944 -1.36568 -1.29726 0.87184 2.87991 2.95630 -1.15778 0.85028 0.97352 3.04288 -1.15647 3.08478 -1.12905 0.95480 -1.14474 0.92462 3.00847 1.12117 -3.06786 -0.97672 -1.07709 1.01707 3.10821 3.14080 -1.04823 1.04290 1.06893 -3.10087 -1.07320 -3.06171 -0.94832 1.07934 -1.04754 1.06585 3.09352 -1.02748 3.14149 1.11276 3.09596 0.98174 -1.04699 1.08157 -1.03264 -3.06138</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000025 0.000005 0.001592 0.000291</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.870044e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 29 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3936 1.386 1.0851 1.3997 1.0871 1.4195 1.5793 1.4039 1.4067 1.3918 1.0829 1.086 1.4465 1.4481 1.0941 1.0933 1.1009 1.0929 1.1029 1.0926 1.6109 1.6027 1.5452 1.5382 1.5514 1.5436 1.5521 1.5375 1.5288 1.0993 1.1006 1.0939 1.0942 1.0977 1.0975 1.0937 1.0923 1.5288 1.0993 1.1002 1.0955 1.0972 1.0927 1.0934 1.098 1.0942 1.0958 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 21 21 21 35 35 36 22 22 22 29 29 38 22 22 22 40 40 41 22 22 22 43 43 44 23 23 23 26 26 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 29 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 26 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">118.5251 120.4173 121.0561 122.9673 118.1181 118.9001 117.8522 116.138 125.9388 118.9146 120.9828 120.0455 121.4577 120.3032 118.2385 120.2415 120.5457 119.2114 119.4318 118.2271 112.9907 112.0927 109.2611 113.1582 105.6744 107.8424 108.4869 110.3301 113.5695 108.7338 108.455 107.6295 107.9332 120.1626 119.3938 119.8607 110.8013 113.5674 108.1244 108.9131 109.0164 106.2371 112.1721 105.3253 113.9336 109.7977 108.7852 106.5859 114.1567 109.1536 108.8102 110.3153 108.157 105.9077 111.9879 111.4543 110.2231 107.7268 107.1836 108.0803 108.8619 111.5015 113.7742 107.1363 107.3105 107.9715 114.4795 109.2939 108.3697 110.2984 108.0559 105.9731 111.5024 109.0375 113.2974 107.5171 107.9607 107.2864 111.9635 109.9567 111.4182 107.9406 107.3207 108.0839 111.2548 109.5059 110.1769 109.4248 110.3652 105.9702</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 22 22 22 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 29 38 39 29 38 39 29 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 26 46 47 26 46 47 26 46 47 23 46 47 23 46 47 23 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-1.1741 -179.7716 179.2726 0.6751 0.8212 -178.7403 -179.6284 0.81 -0.19 -177.3107 178.3972 1.2764 1.8726 -175.3778 178.6797 1.4293 -73.5942 97.6406 109.5504 -79.2149 -2.2609 177.4616 175.0159 -5.2616 -40.8465 174.8761 141.934 -2.3434 0.8932 -179.5395 -178.8349 0.7325 49.6924 166.4814 -72.535 -164.2816 -47.4926 73.4909 -52.6111 69.3911 -170.4316 160.9198 -77.078 43.0993 -157.1855 -34.229 83.4014 31.6208 154.5773 -87.7923 158.7955 -81.8041 34.6482 -29.9429 89.4575 -154.0902 -46.1937 -170.1517 74.7084 -171.8046 64.2373 -50.9026 72.6821 -51.276 -166.4158 -66.5498 54.2134 174.2222 57.4381 178.2013 -61.7899 174.7304 -64.5065 55.5023 176.2507 -65.7643 56.6413 55.7166 173.7016 -63.8928 -61.5067 56.4782 178.8839 42.4183 166.6986 -78.2478 -74.3274 49.9529 165.0066 169.3838 -66.3359 48.7177 55.7785 174.344 -66.2606 176.7449 -64.6897 54.7058 -65.5885 52.9769 172.3724 64.2384 -175.7752 -55.962 -61.7124 58.274 178.0872 179.9545 -60.0592 59.754 61.2449 -177.6668 -61.49 -175.4232 -54.335 61.8419 -60.0194 61.0689 177.2457 -58.87 -180.0058 63.7564 177.3854 56.2497 -59.9881 61.9695 -59.1662</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">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">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">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">20</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">21</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">22</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">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">26</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">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">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">47</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.703763"
                                 y3="0.887489"
                                 z3="0.247812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.683109"
                                 y3="0.953529"
                                 z3="0.346545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.391131"
                                 y3="2.146627"
                                 z3="0.184953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.651657"
                                 y3="3.323567"
                                 z3="-0.059486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.742828"
                                 y3="3.259622"
                                 z3="-0.134959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.415478"
                                 y3="2.050483"
                                 z3="0.005969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.214461"
                                 y3="-0.062271"
                                 z3="0.359197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.227467"
                                 y3="0.031541"
                                 z3="0.526088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.320207"
                                 y3="4.158926"
                                 z3="-0.307563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.497447"
                                 y3="2.028977"
                                 z3="-0.066638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.339156"
                                 y3="4.544047"
                                 z3="-0.273523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.185623"
                                 y3="5.004183"
                                 z3="0.814243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.881307"
                                 y3="4.228105"
                                 z3="1.131773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.784784"
                                 y3="5.851218"
                                 z3="0.472519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.60257"
                                 y3="5.318918"
                                 z3="1.694496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.586437"
                                 y3="5.632036"
                                 z3="-0.86492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.056549"
                                 y3="5.283509"
                                 z3="-1.753102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.143563"
                                 y3="6.087203"
                                 z3="-0.174889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.285699"
                                 y3="6.412621"
                                 z3="-1.173271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a20"
                                 x3="3.037873"
                                 y3="2.045192"
                                 z3="0.163732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.743441"
                                 y3="1.597776"
                                 z3="1.558039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.704182"
                                 y3="1.562236"
                                 z3="-1.238158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.274107"
                                 y3="1.690959"
                                 z3="1.40411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.312062"
                                 y3="2.510071"
                                 z3="2.715842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.340305"
                                 y3="0.161182"
                                 z3="1.939418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.238524"
                                 y3="1.658987"
                                 z3="-1.129818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.291335"
                                 y3="0.116499"
                                 z3="-1.571688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.239858"
                                 y3="2.444866"
                                 z3="-2.406175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.820296"
                                 y3="1.029656"
                                 z3="0.137361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.760636"
                                 y3="1.262205"
                                 z3="2.291965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.557184"
                                 y3="2.752821"
                                 z3="1.382538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.5614"
                                 y3="3.557208"
                                 z3="2.514049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.231852"
                                 y3="2.453258"
                                 z3="2.890461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.812433"
                                 y3="2.222522"
                                 z3="3.649774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.769101"
                                 y3="-0.108697"
                                 z3="2.913342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.252061"
                                 y3="0.064386"
                                 z3="2.023964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.681316"
                                 y3="-0.583409"
                                 z3="1.217685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.700125"
                                 y3="1.20786"
                                 z3="-2.019891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.521661"
                                 y3="2.72098"
                                 z3="-1.142934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.201171"
                                 y3="0.017476"
                                 z3="-1.621663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.691483"
                                 y3="-0.177318"
                                 z3="-2.550867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.654284"
                                 y3="-0.609959"
                                 z3="-0.842187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.494106"
                                 y3="3.496782"
                                 z3="-2.238175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.713976"
                                 y3="2.133677"
                                 z3="-3.34619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.155216"
                                 y3="2.383725"
                                 z3="-2.548997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.91146"
                                 y3="1.1243"
                                 z3="0.120856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.613137"
                                 y3="-0.046661"
                                 z3="0.153954">
                              <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 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C17H28BN"/>
                        <property dictRef="cml:molmass">
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                                 inline="InChI=1/C17H28BN/c1-16(2)12-9-13-17(3,4)18(16)14-10-7-8-11-15(14)19(5)6/h7-8,10-11H,9,12-13H2,1-6H3">
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                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="406">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="406">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7   H  1S|2S|3PX|3PY|3PZ|8   H  1S|2S|3PX|3PY|3PZ|9   H  1S|2S|3PX|3PY|3PZ|10  H  1S|2S|3PX|3PY|3PZ|11  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13  H  1S|2S|3PX|3PY|3PZ|14  H  1S|2S|3PX|3PY|3PZ|15  H  1S|2S|3PX|3PY|3PZ|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17  H  1S|2S|3PX|3PY|3PZ|18  H  1S|2S|3PX|3PY|3PZ|19  H  1S|2S|3PX|3PY|3PZ|20  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30  H  1S|2S|3PX|3PY|3PZ|31  H  1S|2S|3PX|3PY|3PZ|32  H  1S|2S|3PX|3PY|3PZ|33  H  1S|2S|3PX|3PY|3PZ|34  H  1S|2S|3PX|3PY|3PZ|35  H  1S|2S|3PX|3PY|3PZ|36  H  1S|2S|3PX|3PY|3PZ|37  H  1S|2S|3PX|3PY|3PZ|38  H  1S|2S|3PX|3PY|3PZ|39  H  1S|2S|3PX|3PY|3PZ|40  H  1S|2S|3PX|3PY|3PZ|41  H  1S|2S|3PX|3PY|3PZ|42  H  1S|2S|3PX|3PY|3PZ|43  H  1S|2S|3PX|3PY|3PZ|44  H  1S|2S|3PX|3PY|3PZ|45  H  1S|2S|3PX|3PY|3PZ|46  H  1S|2S|3PX|3PY|3PZ|47  H  1S|2S|3PX|3PY|3PZ</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="406">1.99653 0.67511 0.75079 0.74157 0.57822 0.48521 0.19167 0.23408 0.44209 0.00294 0.00562 0.00336 0.01106 0.01213 1.99666 0.67703 0.75107 0.73926 0.56781 0.51093 0.22495 0.24724 0.43010 0.00277 0.00609 0.00375 0.01130 0.01279 1.99703 0.66843 0.76240 0.72787 0.56246 0.53313 0.18754 0.16682 0.40461 0.00283 0.00428 0.00576 0.00818 0.00968 1.99657 0.68232 0.75429 0.70003 0.57969 0.40769 0.11833 0.10615 0.38722 0.00402 0.00892 0.00878 0.01873 0.01784 1.99651 0.67348 0.74386 0.74488 0.58884 0.48612 0.19875 0.22503 0.46183 0.00274 0.00526 0.00356 0.01071 0.01130 1.99653 0.67782 0.74277 0.75588 0.56405 0.50150 0.27166 0.17955 0.42282 0.00311 0.00246 0.00717 0.01322 0.00991 0.53353 0.33421 0.00310 0.00619 0.00283 0.53410 0.34330 0.00367 0.00611 0.00317 0.53298 0.33984 0.00347 0.00606 0.00307 0.53415 0.33098 0.00748 0.00190 0.00269 1.99717 0.75069 0.86980 0.76921 0.87942 0.83608 0.48112 0.34860 0.50523 0.00749 0.00643 0.00813 0.00637 0.01129 1.99651 0.65931 0.69256 0.72142 0.67432 0.55016 0.27035 0.32314 0.25077 0.01120 0.01285 0.00796 0.00314 0.01148 0.53235 0.36627 0.00439 0.00503 0.00323 0.53056 0.32680 0.00363 0.00513 0.00218 0.52703 0.34500 0.00315 0.00254 0.00504 1.99637 0.65708 0.70820 0.67455 0.70957 0.55560 0.30571 0.25151 0.31267 0.00632 0.01072 0.01007 0.00428 0.01507 0.52885 0.31893 0.00331 0.00223 0.00541 0.52839 0.35334 0.00425 0.00275 0.00381 0.53054 0.32695 0.00386 0.00435 0.00265 1.99734 0.56990 0.58181 0.10740 0.65048 0.35435 0.12963 0.06808 0.09696 0.01396 0.01396 0.00759 0.00982 0.00368 1.99763 0.63880 0.68798 0.66128 0.71565 0.58154 0.23385 0.25567 0.28787 0.00784 0.00652 0.00761 0.01048 0.00696 1.99757 0.64000 0.68506 0.66386 0.71548 0.58112 0.23454 0.24979 0.28719 0.00804 0.00646 0.00741 0.01061 0.00702 1.99691 0.65005 0.68857 0.69685 0.69670 0.57466 0.25567 0.31378 0.28359 0.00861 0.00941 0.00520 0.01002 0.00542 1.99662 0.65010 0.70882 0.69944 0.69134 0.60519 0.34910 0.31331 0.30765 0.00922 0.00572 0.00492 0.01052 0.00235 1.99664 0.64942 0.71555 0.68290 0.70147 0.60625 0.34654 0.27264 0.35434 0.00622 0.00354 0.00911 0.00931 0.00407 1.99690 0.64987 0.68943 0.69758 0.69520 0.57504 0.25601 0.31707 0.28260 0.00864 0.00923 0.00530 0.00998 0.00552 1.99662 0.64979 0.71427 0.68327 0.70120 0.60435 0.35010 0.27313 0.35449 0.00634 0.00326 0.00913 0.00925 0.00426 1.99658 0.65107 0.70962 0.70232 0.68725 0.59769 0.34498 0.31875 0.30188 0.00945 0.00536 0.00488 0.01038 0.00244 1.99686 0.64788 0.70399 0.70132 0.68810 0.57453 0.31929 0.30799 0.24859 0.01101 0.00564 0.00650 0.01244 0.00226 0.52980 0.36288 0.00301 0.00297 0.00522 0.53053 0.36440 0.00253 0.00647 0.00226 0.53156 0.34177 0.00273 0.00657 0.00269 0.52345 0.34174 0.00684 0.00218 0.00229 0.52594 0.35732 0.00322 0.00252 0.00549 0.52367 0.34669 0.00304 0.00235 0.00591 0.52468 0.33895 0.00727 0.00219 0.00258 0.52737 0.34846 0.00291 0.00432 0.00451 0.52983 0.36325 0.00291 0.00304 0.00525 0.53045 0.36280 0.00251 0.00648 0.00226 0.52273 0.34045 0.00710 0.00214 0.00235 0.52354 0.34724 0.00293 0.00240 0.00596 0.52795 0.35225 0.00298 0.00421 0.00455 0.52693 0.35272 0.00253 0.00648 0.00232 0.52661 0.36345 0.00314 0.00257 0.00554 0.52403 0.34525 0.00690 0.00222 0.00225 0.53121 0.34566 0.00670 0.00234 0.00214 0.52984 0.35576 0.00260 0.00670 0.00218</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1639 1.3254 0.3700</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3858</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.7876 -103.1983 -122.0865</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1993 2.3332 0.1424</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.0968 10.4925 -8.3957 2.1993 2.3332 0.1424</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-864.0949 -693.0803 -37.6988 -264.2150 -253.9093 -7.7073 -287.6084 -274.8921 -13.7154 8.3634</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7440.4026 -4950.9578 -1454.8528 -1510.2634 -151.0904 -1367.5945 -45.4254 -159.7373 -23.1690 -2081.7492 -1489.1592 -1191.6223 8.6682 -23.5171 -529.4655</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.888692"
                                 y3="0.967545"
                                 z3="0.361973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.503605"
                                 y3="0.923367"
                                 z3="0.401597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.307877"
                                 y3="2.047942"
                                 z3="0.183122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.662188"
                                 y3="3.281316"
                                 z3="-0.094048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.740989"
                                 y3="3.32726"
                                 z3="-0.097218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.505608"
                                 y3="2.184541"
                                 z3="0.118619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.471783"
                                 y3="0.067305"
                                 z3="0.52605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.980671"
                                 y3="-0.035323"
                                 z3="0.589208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.256613"
                                 y3="4.264565"
                                 z3="-0.265259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.588797"
                                 y3="2.260464"
                                 z3="0.100886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.405278"
                                 y3="4.430821"
                                 z3="-0.418683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.628013"
                                 y3="4.713383"
                                 z3="0.300632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.291607"
                                 y3="3.844406"
                                 z3="0.341492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.187942"
                                 y3="5.487913"
                                 z3="-0.23021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.454173"
                                 y3="5.053889"
                                 z3="1.333006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.684313"
                                 y3="5.627222"
                                 z3="-0.800482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.021221"
                                 y3="5.404905"
                                 z3="-1.604974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.129725"
                                 y3="6.092331"
                                 z3="0.031636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.398862"
                                 y3="6.361302"
                                 z3="-1.180455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a20"
                                 x3="2.867735"
                                 y3="1.801751"
                                 z3="0.200808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.628904"
                                 y3="1.532447"
                                 z3="1.594764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.649909"
                                 y3="1.611892"
                                 z3="-1.185163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.129829"
                                 y3="1.880251"
                                 z3="1.476538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.029926"
                                 y3="2.305699"
                                 z3="2.781969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.484565"
                                 y3="0.026922"
                                 z3="1.940457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.159411"
                                 y3="1.903476"
                                 z3="-1.046871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.435364"
                                 y3="0.125518"
                                 z3="-1.576991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.086373"
                                 y3="2.45597"
                                 z3="-2.340106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.801732"
                                 y3="1.332249"
                                 z3="0.2174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.654338"
                                 y3="1.524426"
                                 z3="2.374665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.241399"
                                 y3="2.975133"
                                 z3="1.47596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.166402"
                                 y3="3.386072"
                                 z3="2.677835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.95756"
                                 y3="2.1137"
                                 z3="2.884548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.520705"
                                 y3="2.005453"
                                 z3="3.716757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.055679"
                                 y3="-0.183769"
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                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
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                           <bond atomRefs2="a16 a18" order="S"/>
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                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
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                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
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                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
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                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
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                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
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                        <formula concise="C17H28BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.99959999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H28BN/c1-16(2)12-9-13-17(3,4)18(16)14-10-7-8-11-15(14)19(5)6/h7-8,10-11H,9,12-13H2,1-6H3">
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0.000000 4.279726 3.534576 2.782716 2.946014 3.813839 4.392954 5.113508 3.983867 4.446014 5.293015 3.070998 3.772951 3.492262 4.116141 4.763227 4.003904 3.857870 4.969108 4.355595 2.864801 4.456374 2.188584 5.059505 5.375750 5.178180 3.474764 2.718219 1.094202 4.745013 6.121662 5.164680 5.419982 5.385081 6.398061 6.223699 5.286826 5.016821 3.773328 3.665258 2.561927 2.950070 3.767754 1.762117 1.774494 0.000000 7.782040 6.400705 5.579075 6.440982 7.812151 8.395319 8.481725 6.116679 8.568707 9.481306 6.192813 5.268554 4.230719 5.382899 5.719813 7.458346 8.087636 8.108226 7.396018 4.005790 3.514401 3.515788 2.157958 4.663798 4.098498 2.156942 4.145393 4.654726 1.095824 2.463666 2.474365 4.787840 5.605908 4.850311 4.232765 5.153862 3.857868 2.474031 2.458839 5.158613 4.422802 3.826969 4.791625 4.818826 5.601711 0.000000 6.683318 5.297415 4.799957 5.939505 7.198356 7.515810 7.233449 4.794896 8.098326 8.584296 6.073584 5.460490 4.369608 5.860951 5.945915 7.467930 7.958842 8.120539 7.642143 3.282382 2.848099 2.873558 2.167465 4.279895 2.861304 2.169869 2.927706 4.305050 1.097121 2.521918 3.060820 4.765145 5.008771 4.518607 3.170401 3.862487 2.294875 2.512591 3.060495 3.865271 3.374810 2.289538 4.792346 4.538570 5.032737 1.751020 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5394496 0.3134751 0.2844189</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">6 6 6 6 6 6 1 1 1 1 7 6 1 1 1 6 1 1 1 5 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001111191 0.000428195 0.000671719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000915773 -0.002769462 -0.000655683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023518582 0.013023353 -0.002350175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026684 -0.000308864 -0.000402688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001120058 0.001054111 -0.000441906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001122062 0.000078678 -0.000018531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000185769 -0.000848931 0.000098479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002696566 0.001091294 -0.003523001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000627017 0.000916460 -0.000145246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000936324 0.000056279 -0.000144093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002625508 0.000272109 -0.002473651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000552796 0.000776495 -0.004218032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002750684 0.002271206 -0.003658086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000118360 0.001055421 -0.000341310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000606491 -0.000144254 0.001478677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000351118 -0.000632600 0.000661441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483669 -0.000354449 -0.000501896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000604422 0.000548416 0.000189632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000332637 0.000749668 -0.000217821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037433111 -0.054681759 0.001160685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006468490 0.020568666 -0.003732550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005218849 0.020849160 0.002375167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002773285 -0.000883665 0.000602955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000435572 -0.000997675 0.005688735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005156124 -0.002690007 -0.001484490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002688772 -0.000714876 -0.000327552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005891800 -0.002066595 0.004382592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001788677 0.002713565 -0.002186485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317858 -0.000200856 -0.000087150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041562 0.000242252 0.000124514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000735239 0.000604993 0.000299059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002555895 -0.004001044 0.006618216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023400 0.000701905 -0.001100011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000602095 -0.000318294 -0.000440983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001618522 0.002669217 -0.000746174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005646851 -0.000214464 0.004100473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000253701 -0.000669503 -0.000345500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013441 0.000146777 -0.000048655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000654207 0.000422653 -0.000364181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001450568 -0.000083236 -0.000607762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001434464 0.002760959 0.000581043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000294992 -0.000946217 0.000200563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000911831 0.000278457 -0.000305696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000942858 -0.000533417 0.000301887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000412008 0.000392960 0.001202502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000307962 0.000040994 0.000084378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013642 -0.000654076 0.000046592</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054681759</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006778662</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-744.101930746</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT191377.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-04-16T00:47:51.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">C C C C C C H H H H N C H H H C H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.130374 -0.181724 -0.041011 0.209427 -0.152894 -0.148457 0.120140 0.109653 0.114577 0.122801 -0.477042 -0.185159 0.088740 0.131713 0.117241 -0.217736 0.141273 0.107455 0.131667 0.395039 -0.099666 -0.094148 -0.195441 -0.354325 -0.357995 -0.198398 -0.359438 -0.342649 -0.226391 0.096118 0.093808 0.114689 0.123510 0.105504 0.118337 0.124333 0.112430 0.095730 0.095511 0.125226 0.117930 0.108072 0.109023 0.098681 0.119349 0.111946 0.102925</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-10.28770 -10.28255 -10.28031 -10.28023 -10.27890 -10.27874 -10.27812 -10.27753 -10.27733 -10.27434 -10.27096 -10.27015 -10.26545 -6.84145 -1.04318 -0.93723 -0.92116 -0.88483 -0.84757 -0.83789 -0.83117 -0.81290 -0.77459 -0.76757 -0.75882 -0.74784 -0.70098 -0.68632 -0.66510 -0.64364 -0.62589 -0.61107 -0.56786 -0.56062 -0.55544 -0.55217 -0.54096 -0.52703 -0.52465 -0.51267 -0.50697 -0.49836 -0.49378 -0.49286 -0.48282 -0.47742 -0.46710 -0.46284 -0.46040 -0.45363 -0.45002 -0.44351 -0.43556 -0.43013 -0.42715 -0.41541 -0.41379 -0.39568 -0.39273 -0.39003 -0.38519 -0.35704 -0.34633 -0.34291 -0.30712 -0.26065</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="335">0.05288 0.07898 0.08681 0.15152 0.17520 0.18076 0.18568 0.19320 0.19865 0.20751 0.21125 0.22239 0.23136 0.23429 0.23645 0.24227 0.24622 0.25176 0.25319 0.26021 0.26166 0.26291 0.26984 0.27279 0.27880 0.28539 0.28801 0.29511 0.29685 0.30181 0.31309 0.31396 0.31964 0.32270 0.33044 0.33557 0.33833 0.34198 0.35666 0.35779 0.36992 0.37647 0.38641 0.39482 0.41548 0.42956 0.43597 0.46141 0.46727 0.48080 0.55416 0.56927 0.57500 0.58617 0.58847 0.59546 0.60338 0.61083 0.61464 0.63742 0.64504 0.64954 0.66687 0.67444 0.68156 0.68700 0.70003 0.70818 0.70944 0.71502 0.71799 0.72410 0.73222 0.73941 0.75068 0.75936 0.76389 0.76736 0.77043 0.78170 0.79029 0.81124 0.82071 0.82683 0.83653 0.85363 0.86140 0.86479 0.87535 0.88813 0.89917 0.90368 0.91001 0.92325 0.92540 0.92850 0.93323 0.93541 0.94129 0.95673 0.95834 0.96492 0.96723 0.97423 0.98668 0.99199 0.99355 0.99886 1.00398 1.00942 1.01329 1.02084 1.02557 1.03150 1.03616 1.03990 1.05356 1.05510 1.06117 1.06706 1.07851 1.08544 1.08927 1.09678 1.11511 1.11903 1.12800 1.13008 1.13792 1.16134 1.17779 1.19365 1.20560 1.21614 1.22803 1.25081 1.26143 1.28328 1.29116 1.30568 1.33182 1.34217 1.35599 1.36207 1.37458 1.39535 1.41869 1.44154 1.46042 1.46746 1.48730 1.50797 1.51535 1.52372 1.55363 1.56580 1.57435 1.59809 1.60381 1.61866 1.62687 1.64979 1.65436 1.68627 1.70740 1.71332 1.72377 1.73211 1.74615 1.77946 1.80593 1.82448 1.83996 1.86508 1.89006 1.90287 1.90367 1.92004 1.93316 1.93452 1.94239 1.94332 1.95749 1.96470 1.97141 1.97536 1.98420 1.98512 1.99618 2.01245 2.01839 2.02807 2.03109 2.04286 2.05240 2.06132 2.06508 2.07955 2.08545 2.09980 2.10653 2.10737 2.12270 2.13449 2.13829 2.14171 2.15569 2.15875 2.16552 2.17325 2.17966 2.18471 2.19453 2.20061 2.20732 2.21500 2.21602 2.21898 2.22466 2.22719 2.23623 2.24345 2.25670 2.26261 2.26767 2.27558 2.28005 2.29731 2.30036 2.30519 2.31318 2.33279 2.34821 2.36722 2.38138 2.38245 2.41050 2.42882 2.43501 2.44153 2.45328 2.46645 2.48265 2.49287 2.49536 2.50040 2.51023 2.52836 2.53806 2.54418 2.56376 2.58042 2.59225 2.59456 2.60170 2.62578 2.63079 2.65339 2.67146 2.68012 2.69217 2.70340 2.71120 2.71332 2.71862 2.73714 2.74475 2.75185 2.76023 2.76164 2.77177 2.78021 2.79727 2.80648 2.81892 2.83207 2.84389 2.84538 2.85102 2.85852 2.86331 2.87843 2.89496 2.90181 2.92651 2.94760 2.95537 2.95816 2.97056 2.98460 2.98923 2.99595 3.00137 3.00689 3.01184 3.03380 3.03643 3.04499 3.07064 3.08582 3.09433 3.09679 3.13963 3.20218 3.22053 3.28165 3.30745 3.31012 3.32936 3.33624 3.35247 3.36298 3.37253 3.38837 3.44099 3.44813 3.45620 3.47499 3.50761 3.53129 3.54055 3.54740 3.54960 3.56157 3.56582 3.56900 3.58060 3.59748 3.61178 3.62063 3.63596 3.64873 3.66999 3.69491 3.97867</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">67 68 69 70 71 72 73 74 75 76</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">-0.35704 -0.34633 -0.34291 -0.30712 -0.26065 0.05288 0.07898 0.08681 0.15152 0.17520</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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">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">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">20  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</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>
                           <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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">C C C C C C H H H H N C H H H C H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">67 68 69 70 71 72 73 74 75 76</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">-0.357043 -0.346328 -0.342912 -0.307117 -0.260652 0.052883 0.078975 0.086815 0.151516 0.175204</array>
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                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.388954572510D+02</scalar>
                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6285</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2798 1.2612 -1.3324</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.6975 11.8239 -10.1264 3.2798 1.2612 -1.3324</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-849.6249 -675.5210 -40.8391 -255.2068 -249.2912 -9.9939 -285.0485 -276.3930 -22.2873 4.1972</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7314.5393 -4739.8001 -1443.6690 -1536.0580 -148.8924 -1367.0207 -28.6590 -153.0854 35.8748 -2025.4220 -1467.3947 -1175.0354 17.7871 -41.6903 -538.5481</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-744.1019307</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.449E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.424E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.2620437,8.7907431,-7.5286994,2.4384593,0.9376664,-0.9905865</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H28B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1802433 0.613001 0.0474575</array>
               </module>
            </module>
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                        x3="0.66218766"
                        y3="3.28131601"
                        z3="-0.09404845"/>
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                        id="a5"
                        x3="-0.74098943"
                        y3="3.32726034"
                        z3="-0.09721774"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.50560761"
                        y3="2.18454063"
                        z3="0.11861937"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.47178317"
                        y3="0.06730529"
                        z3="0.5260499"/>
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                        x3="0.98067062"
                        y3="-0.03532267"
                        z3="0.58920846"/>
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                        id="a9"
                        x3="-1.25661296"
                        y3="4.26456519"
                        z3="-0.26525928"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.58879713"
                        y3="2.26046404"
                        z3="0.10088559"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.40527774"
                        y3="4.43082079"
                        z3="-0.41868269"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.62801296"
                        y3="4.7133834"
                        z3="0.30063167"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.29160748"
                        y3="3.84440647"
                        z3="0.34149153"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.18794217"
                        y3="5.48791286"
                        z3="-0.23021026"/>
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                        id="a15"
                        x3="2.45417327"
                        y3="5.05388896"
                        z3="1.33300633"/>
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                        id="a16"
                        x3="0.68431285"
                        y3="5.62722185"
                        z3="-0.80048169"/>
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                        id="a17"
                        x3="-0.02122141"
                        y3="5.40490467"
                        z3="-1.60497361"/>
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                        x3="0.1297254"
                        y3="6.09233076"
                        z3="0.03163582"/>
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                        id="a19"
                        x3="1.39886229"
                        y3="6.36130248"
                        z3="-1.18045451"/>
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                        id="a20"
                        x3="2.86773508"
                        y3="1.80175125"
                        z3="0.20080832"/>
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                        id="a21"
                        x3="3.62890366"
                        y3="1.53244728"
                        z3="1.59476395"/>
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                        id="a22"
                        x3="3.64990908"
                        y3="1.61189193"
                        z3="-1.18516335"/>
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                        id="a23"
                        x3="5.12982889"
                        y3="1.88025149"
                        z3="1.47653805"/>
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                        y3="2.30569905"
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                        y3="0.02692238"
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                        x3="5.159411"
                        y3="1.90347608"
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                        z3="-1.57699053"/>
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                        z3="-2.49824109"/>
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                        x3="6.86761001"
                        y3="1.58629639"
                        z3="0.2313513"/>
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                        id="a47"
                        x3="5.75273007"
                        y3="0.23625743"
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.99959999999987</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H28BN/c1-16(2)12-9-13-17(3,4)18(16)14-10-7-8-11-15(14)19(5)6/h7-8,10-11H,9,12-13H2,1-6H3">
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         </module>
      </module>
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE3273</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Me_cycloMe2_DZ</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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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>
               </parameter>
               <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/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.888692"
                        y3="0.967545"
                        z3="0.361973">
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                  </atom>
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                        x3="0.503605"
                        y3="0.923367"
                        z3="0.401597">
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                     </property>
                  </atom>
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                        x3="1.307877"
                        y3="2.047942"
                        z3="0.183122">
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                     </property>
                  </atom>
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                        id="a4"
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                        y3="3.281316"
                        z3="-0.094048">
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                  </atom>
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                        id="a5"
                        x3="-0.740989"
                        y3="3.32726"
                        z3="-0.097218">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.505608"
                        y3="2.184541"
                        z3="0.118619">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.471783"
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                        z3="0.52605">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="0.980671"
                        y3="-0.035323"
                        z3="0.589208">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.256613"
                        y3="4.264565"
                        z3="-0.265259">
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                     </property>
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                  <atom elementType="H"
                        id="a10"
                        x3="-2.588797"
                        y3="2.260464"
                        z3="0.100886">
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                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a11"
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                        y3="4.430821"
                        z3="-0.418683">
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                        id="a12"
                        x3="2.628013"
                        y3="4.713383"
                        z3="0.300632">
                     <property dictRef="g:atomicType">
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                  </atom>
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                        id="a13"
                        x3="3.291607"
                        y3="3.844406"
                        z3="0.341492">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
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                        id="a14"
                        x3="3.187942"
                        y3="5.487913"
                        z3="-0.23021">
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                     </property>
                  </atom>
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                        id="a15"
                        x3="2.454173"
                        y3="5.053889"
                        z3="1.333006">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="0.684313"
                        y3="5.627222"
                        z3="-0.800482">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
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                        id="a17"
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                        z3="-1.604974">
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                        id="a18"
                        x3="0.129725"
                        y3="6.092331"
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                        x3="1.398862"
                        y3="6.361302"
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                        z3="0.200808">
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                        x3="3.628904"
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                        id="a22"
                        x3="3.649909"
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                        z3="-1.185163">
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                        id="a23"
                        x3="5.129829"
                        y3="1.880251"
                        z3="1.476538">
                     <property dictRef="g:atomicType">
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                  </atom>
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                        id="a24"
                        x3="3.029926"
                        y3="2.305699"
                        z3="2.781969">
                     <property dictRef="g:atomicType">
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                  </atom>
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                        id="a25"
                        x3="3.484565"
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                        z3="1.940457">
                     <property dictRef="g:atomicType">
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                  </atom>
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                        id="a26"
                        x3="5.159411"
                        y3="1.903476"
                        z3="-1.046871">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
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                        z3="-1.576991">
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                        z3="-2.340106">
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                  <atom elementType="H"
                        id="a33"
                        x3="1.95756"
                        y3="2.1137"
                        z3="2.884548">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="3.520705"
                        y3="2.005453"
                        z3="3.716757">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="4.055679"
                        y3="-0.183769"
                        z3="2.853604">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="2.443388"
                        y3="-0.239892"
                        z3="2.142787">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="3.858552"
                        y3="-0.641516"
                        z3="1.16171">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="5.683688"
                        y3="1.535951"
                        z3="-1.940427">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="5.302549"
                        y3="2.994294"
                        z3="-1.039088">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="2.370557"
                        y3="-0.126933"
                        z3="-1.626777">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="3.862672"
                        y3="-0.047395"
                        z3="-2.572677">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="3.916237"
                        y3="-0.575969"
                        z3="-0.89101">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="3.192717"
                        y3="3.527925"
                        z3="-2.152954">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="3.61913"
                        y3="2.220653"
                        z3="-3.270942">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="2.022118"
                        y3="2.25689"
                        z3="-2.498241">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="6.86761"
                        y3="1.586296"
                        z3="0.231351">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="5.75273"
                        y3="0.236257"
                        z3="0.208791">
                     <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 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <formula concise="C17H28BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.99959999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H28BN/c1-16(2)12-9-13-17(3,4)18(16)14-10-7-8-11-15(14)19(5)6/h7-8,10-11H,9,12-13H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,27,28,12,16,1,6,29,2,5,23,26,3,4,21,22,20,11/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:-.8887,.9675,.362;.5036,.9234,.4016;1.3079,2.0479,.1831;.6622,3.2813,-.094;-.741,3.3273,-.0972;-1.5056,2.1845,.1186;-1.4718,.0673,.5261;.9807,-.0353,.5892;-1.2566,4.2646,-.2653;-2.5888,2.2605,.1009;1.4053,4.4308,-.4187;2.628,4.7134,.3006;3.2916,3.8444,.3415;3.1879,5.4879,-.2302;2.4542,5.0539,1.333;.6843,5.6272,-.8005;-.0212,5.4049,-1.605;.1297,6.0923,.0316;1.3989,6.3613,-1.1805;2.8677,1.8018,.2008;3.6289,1.5324,1.5948;3.6499,1.6119,-1.1852;5.1298,1.8803,1.4765;3.0299,2.3057,2.782;3.4846,.0269,1.9405;5.1594,1.9035,-1.0469;3.4354,.1255,-1.577;3.0864,2.456,-2.3401;5.8017,1.3322,.2174;5.6543,1.5244,2.3747;5.2414,2.9751,1.476;3.1664,3.3861,2.6778;1.9576,2.1137,2.8845;3.5207,2.0055,3.7168;4.0557,-.1838,2.8536;2.4434,-.2399,2.1428;3.8586,-.6415,1.1617;5.6837,1.536,-1.9404;5.3025,2.9943,-1.0391;2.3706,-.1269,-1.6268;3.8627,-.0474,-2.5727;3.9162,-.576,-.891;3.1927,3.5279,-2.153;3.6191,2.2207,-3.2709;2.0221,2.2569,-2.4982;6.8676,1.5863,.2314;5.7527,.2363,.2088;</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">Me_cycloMe2_DZ</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 29 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3936 1.386 1.0851 1.3997 1.0871 1.4195 1.5793 1.4039 1.4067 1.3918 1.0829 1.086 1.4465 1.4481 1.0941 1.0933 1.1009 1.0929 1.1029 1.0926 1.6109 1.6027 1.5452 1.5382 1.5514 1.5436 1.5521 1.5375 1.5288 1.0993 1.1006 1.0939 1.0942 1.0977 1.0975 1.0937 1.0923 1.5288 1.0993 1.1002 1.0955 1.0972 1.0927 1.0934 1.098 1.0942 1.0958 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 21 21 21 35 35 36 22 22 22 29 29 38 22 22 22 40 40 41 22 22 22 43 43 44 23 23 23 26 26 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 29 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 26 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">118.5251 120.4173 121.0561 122.9673 118.1181 118.9001 117.8522 116.138 125.9388 118.9146 120.9828 120.0455 121.4577 120.3032 118.2385 120.2415 120.5457 119.2114 119.4318 118.2271 112.9907 112.0927 109.2611 113.1582 105.6744 107.8424 108.4869 110.3301 113.5695 108.7338 108.455 107.6295 107.9332 120.1626 119.3938 119.8607 110.8013 113.5674 108.1244 108.9131 109.0164 106.2371 112.1721 105.3253 113.9336 109.7977 108.7852 106.5859 114.1567 109.1536 108.8102 110.3153 108.157 105.9077 111.9879 111.4543 110.2231 107.7268 107.1836 108.0803 108.8619 111.5015 113.7742 107.1363 107.3105 107.9715 114.4795 109.2939 108.3697 110.2984 108.0559 105.9731 111.5024 109.0375 113.2974 107.5171 107.9607 107.2864 111.9635 109.9567 111.4182 107.9406 107.3207 108.0839 111.2548 109.5059 110.1769 109.4248 110.3652 105.9702</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 22 22 22 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 29 38 39 29 38 39 29 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 26 46 47 26 46 47 26 46 47 23 46 47 23 46 47 23 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-1.1741 -179.7716 179.2726 0.6751 0.8212 -178.7403 -179.6284 0.81 -0.19 -177.3107 178.3972 1.2764 1.8726 -175.3778 178.6797 1.4293 -73.5942 97.6406 109.5504 -79.2149 -2.2609 177.4616 175.0159 -5.2616 -40.8465 174.8761 141.934 -2.3434 0.8932 -179.5395 -178.8349 0.7325 49.6924 166.4814 -72.535 -164.2816 -47.4926 73.4909 -52.6111 69.3911 -170.4316 160.9198 -77.078 43.0993 -157.1855 -34.229 83.4014 31.6208 154.5773 -87.7923 158.7955 -81.8041 34.6482 -29.9429 89.4575 -154.0902 -46.1937 -170.1517 74.7084 -171.8046 64.2373 -50.9026 72.6821 -51.276 -166.4158 -66.5498 54.2134 174.2222 57.4381 178.2013 -61.7899 174.7304 -64.5065 55.5023 176.2507 -65.7643 56.6413 55.7166 173.7016 -63.8928 -61.5067 56.4782 178.8839 42.4183 166.6986 -78.2478 -74.3274 49.9529 165.0066 169.3838 -66.3359 48.7177 55.7785 174.344 -66.2606 176.7449 -64.6897 54.7058 -65.5885 52.9769 172.3724 64.2384 -175.7752 -55.962 -61.7124 58.274 178.0872 179.9545 -60.0592 59.754 61.2449 -177.6668 -61.49 -175.4232 -54.335 61.8419 -60.0194 61.0689 177.2457 -58.87 179.9942 63.7564 177.3854 56.2497 -59.9881 61.9695 -59.1662 -175.404</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">0.00132 0.00190 0.00220 0.00330 0.00414 0.00444 0.00508 0.00625 0.00708 0.00783 0.01082 0.01299 0.01645 0.01778 0.01856 0.02060 0.02154 0.02328 0.02502 0.02574 0.02712 0.02875 0.02948 0.03297 0.03946 0.03966 0.04014 0.04395 0.04510 0.04602 0.04641 0.04707 0.04720 0.04771 0.04841 0.05012 0.05144 0.05433 0.05594 0.05721 0.06027 0.06375 0.06402 0.06503 0.06585 0.06728 0.07230 0.07587 0.08178 0.08674 0.08820 0.10616 0.11226 0.11738 0.11853 0.12073 0.12188 0.12331 0.12442 0.12500 0.12728 0.13020 0.13148 0.13525 0.14107 0.14402 0.14550 0.14909 0.15289 0.15363 0.15624 0.15746 0.16086 0.16569 0.17008 0.17200 0.17512 0.17710 0.18340 0.18853 0.19046 0.19234 0.19996 0.20921 0.21054 0.22159 0.24752 0.24933 0.27047 0.27215 0.27293 0.27437 0.27797 0.28224 0.28781 0.29820 0.31117 0.31789 0.32230 0.32571 0.32753 0.33218 0.33293 0.33384 0.33547 0.33561 0.33616 0.33746 0.33859 0.34130 0.34226 0.34339 0.34457 0.34576 0.34596 0.34643 0.34855 0.34913 0.35001 0.35044 0.35634 0.35790 0.36434 0.36700 0.36821 0.37255 0.38260 0.39021 0.40637 0.40921 0.47284 0.48380 0.51409 0.55083 0.70316</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 72.68 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">0.00051463 0.00000030</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="266">2.63345 2.61908 2.05046 2.64511 2.05440 2.68245 2.98438 2.65305 2.65836 2.63007 2.04636 2.05223 2.73347 2.73648 2.06763 2.06596 2.08038 2.06526 2.08411 2.06477 3.04417 3.02873 2.92005 2.90683 2.93178 2.91701 2.93295 2.90547 2.88899 2.07728 2.07974 2.06722 2.06781 2.07426 2.07388 2.06679 2.06415 2.88903 2.07731 2.07907 2.07011 2.07344 2.06482 2.06614 2.07497 2.06774 2.07081 2.07326 2.06865 2.10168 2.11283 2.14618 2.06155 2.07520 2.05691 2.02699 2.19805 2.07545 2.11155 2.09519 2.11984 2.09969 2.06365 2.09861 2.10392 2.08063 2.08448 2.06345 1.97206 1.95639 1.90697 1.97498 1.84437 1.88220 1.89345 1.92562 1.98216 1.89776 1.89290 1.87849 1.88379 2.09723 2.08381 2.09196 1.93385 1.98213 1.88713 1.90089 1.90270 1.85419 1.95777 1.83827 1.98852 1.91633 1.89866 1.86028 1.99241 1.90509 1.89910 1.92537 1.88770 1.84844 1.95456 1.94524 1.92376 1.88019 1.87071 1.88636 1.90000 1.94607 1.98573 1.86988 1.87292 1.88446 1.99804 1.90754 1.89141 1.92507 1.88593 1.84958 1.94608 1.90306 1.97741 1.87653 1.88427 1.87250 1.95413 1.91911 1.94461 1.88392 1.87310 1.88642 1.94176 1.91124 1.92295 1.90982 1.92624 1.84953 -0.02049 -3.13761 3.12890 0.01178 0.01433 -3.11961 -3.13511 0.01414 -0.00332 -3.09466 3.11362 0.02228 0.03268 -3.06092 3.11855 0.02495 -1.28446 1.70415 1.91201 -1.38256 -0.03946 3.09729 3.05460 -0.09183 -0.71291 3.05216 2.47722 -0.04090 0.01559 -3.13356 -3.12126 0.01278 0.86730 2.90565 -1.26598 -2.86725 -0.82890 1.28266 -0.91824 1.21110 -2.97459 2.80858 -1.34526 0.75222 -2.74340 -0.59741 1.45563 0.55189 2.69788 -1.53227 2.77150 -1.42775 0.60472 -0.52260 1.56133 -2.68938 -0.80623 -2.96971 1.30391 -2.99856 1.12115 -0.88842 1.26854 -0.89493 -2.90450 -1.16151 0.94620 3.04075 1.00248 3.11020 -1.07844 3.04962 -1.12585 0.96870 3.07616 -1.14780 0.98858 0.97244 3.03166 -1.11514 -1.07349 0.98573 3.12211 0.74034 2.90944 -1.36568 -1.29726 0.87184 2.87991 2.95630 -1.15778 0.85028 0.97352 3.04288 -1.15647 3.08478 -1.12905 0.95480 -1.14474 0.92462 3.00847 1.12117 -3.06786 -0.97672 -1.07709 1.01707 3.10821 3.14080 -1.04823 1.04290 1.06893 -3.10087 -1.07320 -3.06171 -0.94832 1.07934 -1.04754 1.06585 3.09352 -1.02748 3.14149 1.11276 3.09596 0.98174 -1.04699 1.08157 -1.03264 -3.06138</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000025 0.000005 0.003008 0.000515</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.413875e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.393561 0.000000 2.454417 1.399733 0.000000 2.822538 2.414692 1.419489 0.000000 2.408511 2.752550 2.431686 1.403933 0.000000 1.385959 2.389052 2.817537 2.438746 1.391774 0.000000 1.085057 2.156499 3.430311 3.907457 3.398504 2.156346 0.000000 2.133518 1.087141 2.147548 3.401230 3.839565 3.366129 2.455413 0.000000 3.376259 3.834927 3.419221 2.162843 1.082888 2.129757 4.276618 4.921848 0.000000 2.151781 3.382485 3.903331 3.413069 2.142823 1.085992 2.497685 4.272025 2.434173 0.000000 4.226819 3.713234 2.459627 1.406745 2.434676 3.715874 5.311334 4.598105 2.671487 4.575263 0.000000 5.138315 4.345978 2.976767 2.463952 3.664669 4.849226 6.200418 5.034603 3.951201 5.768173 1.446491 0.000000 5.074609 4.038445 2.680961 2.724080 4.089223 5.081151 6.081977 4.522620 4.607710 6.094746 2.116598 1.094143 0.000000 6.115828 5.332910 3.941940 3.356642 4.485823 5.750075 7.188043 6.004134 4.609976 6.625464 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0.000000 6.868209 5.548362 4.895780 5.839758 7.089473 7.535935 7.504811 5.240596 7.889158 8.582605 5.856999 4.861040 3.885692 5.345813 4.876804 7.184403 7.944030 7.541677 7.358215 3.545098 2.170414 4.086290 1.099252 2.768361 2.671885 3.477864 4.743034 5.448971 2.170818 0.000000 6.545945 5.273584 4.243078 4.850551 6.195793 6.927446 7.377303 5.291784 6.849718 7.982077 4.519350 3.351521 2.417507 3.666301 3.479984 5.743065 6.564382 6.158912 5.769555 2.938897 2.166933 3.387159 1.100552 2.654132 3.463260 2.742234 4.550008 4.413165 2.144065 1.755774 0.000000 5.258924 4.282133 3.386488 3.737031 4.792920 5.460855 6.095667 4.565712 5.384851 6.405465 3.712341 2.775376 2.384166 3.588164 2.257752 4.825164 5.707808 4.852588 5.182913 2.955492 2.196105 4.278347 2.750574 1.093927 3.453816 4.477009 5.367224 5.104040 4.149324 3.122093 2.432896 0.000000 3.972179 3.113828 2.779229 3.451573 4.200694 4.432709 4.637956 3.292597 4.987827 5.332887 4.072518 3.726190 3.352934 4.754038 3.361342 5.248375 5.907911 5.225858 5.905804 2.850998 2.189701 4.436035 3.478546 1.094238 2.752761 5.074653 5.103146 5.356153 4.743628 3.778015 3.675566 1.767191 0.000000 5.636897 4.611300 4.169531 4.931652 5.869891 6.184051 6.233937 4.516425 6.616858 7.103913 5.240163 4.449686 3.850540 5.274165 4.014066 6.447308 7.240327 6.463856 6.889000 3.581865 2.176763 4.919391 2.761075 1.097652 2.659159 5.038641 5.618292 6.089105 4.231050 2.566123 2.987012 1.763803 1.774179 0.000000 5.655136 4.455931 4.434234 5.675496 6.636468 6.634526 6.002781 3.821675 7.598384 7.596104 6.247154 5.704209 4.808400 6.513897 5.684198 7.647619 8.230025 7.922503 8.134511 3.520061 2.170764 4.438546 2.703755 2.693465 1.097451 4.559443 4.484486 5.906132 3.506649 2.388101 3.644517 3.683134 3.111499 2.413281 0.000000 3.966354 2.854413 3.219295 4.535969 5.280384 5.056648 4.246972 2.143594 6.307046 5.978631 5.427187 5.287964 4.543747 6.244456 5.355369 6.795602 7.209975 7.064491 7.463963 2.849502 2.201582 3.995003 3.486526 2.689352 1.093699 4.705818 3.867078 5.270430 4.178184 3.671075 4.313921 3.735859 2.515081 2.946110 1.762922 0.000000 5.075923 3.779194 3.833636 5.213664 6.204182 6.152142 5.414699 2.996236 7.229854 7.149486 5.851906 5.561531 4.595398 6.321160 5.868497 7.295414 7.698467 7.779840 7.783012 2.806173 2.228540 3.260245 2.841579 3.463804 1.092302 3.612070 2.875398 4.738501 2.926332 3.063888 3.884735 4.358804 3.764725 3.694435 1.763773 1.768193 0.000000 6.987154 5.717832 4.890739 5.627689 6.919732 7.506418 7.709812 5.566537 7.643252 8.551368 5.385237 4.945258 4.032142 4.977107 5.789734 6.559857 6.901255 7.449573 6.497792 3.547553 4.088977 2.170818 3.478643 5.471380 4.708989 1.099266 2.678874 2.784282 2.170633 4.315208 3.733439 5.575664 6.123579 6.074756 5.347017 5.506887 4.206631 0.000000 6.663494 5.421639 4.283315 4.744305 6.125548 6.953199 7.543772 5.523455 6.725697 8.006959 4.199671 3.450110 2.583133 3.368082 4.240520 5.321404 5.871439 6.123919 5.157082 2.981245 3.446050 2.159535 2.756682 4.498828 4.581272 1.100197 3.464908 2.625619 2.142508 3.733360 2.515864 4.304896 5.230614 5.174054 5.177627 5.362750 4.488625 1.756258 0.000000 3.971865 2.950075 3.022434 4.109008 4.894152 4.838798 4.408624 2.617397 5.856223 5.768854 4.812938 5.216306 4.527025 5.843373 5.967263 6.052808 6.026799 6.815490 6.575758 2.703161 3.836054 2.203469 4.612260 5.078338 3.740301 3.498080 1.095457 2.773557 4.159708 5.433392 5.243236 5.612866 5.054014 5.867135 4.787138 3.771960 3.202279 3.720269 4.322501 0.000000 5.676067 4.590427 4.302540 5.240899 6.221728 6.406484 6.170225 4.278271 7.079849 7.354972 5.543726 5.696078 4.895367 6.048309 6.577335 6.741211 6.763775 7.642877 7.005715 3.478716 4.462972 2.173407 4.660220 5.907856 4.529555 2.795624 1.097216 2.631267 3.667138 5.491529 5.237177 6.312002 6.170988 6.624810 5.431425 4.928187 3.781355 2.494559 3.698245 1.768463 0.000000 5.199976 3.945237 3.852559 5.109074 6.128219 6.167346 5.608263 3.331800 7.112012 7.165520 5.621028 5.572861 4.631300 6.143105 6.227293 6.995220 7.196122 7.723676 7.385573 2.818684 3.272163 2.223554 3.620927 4.751877 2.926948 2.778025 1.092654 3.461388 2.902579 4.254091 4.468661 5.384857 5.032452 5.296386 3.767678 3.389123 2.054576 2.947096 3.832828 1.769778 1.763594 0.000000 5.434915 4.532194 3.346674 3.271618 4.443013 5.388783 6.396133 5.010922 4.889025 6.333416 2.649124 2.782856 2.516386 2.745636 3.876330 3.539537 3.762012 4.553079 3.491661 2.936918 4.268206 2.194727 4.431754 5.086630 5.394276 2.780313 3.459333 1.093354 4.152894 5.529279 4.203771 4.832943 5.376065 6.072809 6.291820 5.762927 5.367921 3.196571 2.444759 3.782961 3.661683 4.354071 0.000000 5.923581 4.987684 4.159601 4.467792 5.505247 6.144377 6.706076 5.191498 6.081495 7.064642 4.233364 4.466784 3.974106 4.484078 5.529981 5.130403 5.115376 6.170320 5.142442 3.576748 4.914145 2.173019 4.993661 6.082116 5.655904 2.723887 2.700524 1.098026 4.209696 6.041497 5.072876 6.078742 6.376701 6.991705 6.594080 6.061775 5.281831 2.549801 2.900619 3.126239 2.385567 3.684216 1.772198 0.000000 4.279726 3.534576 2.782716 2.946014 3.813839 4.392954 5.113508 3.983867 4.446014 5.293015 3.070998 3.772951 3.492262 4.116141 4.763227 4.003904 3.857870 4.969108 4.355595 2.864801 4.456374 2.188584 5.059505 5.375750 5.178180 3.474764 2.718219 1.094202 4.745013 6.121662 5.164680 5.419982 5.385081 6.398061 6.223699 5.286826 5.016821 3.773328 3.665258 2.561927 2.950070 3.767754 1.762117 1.774494 0.000000 7.782040 6.400705 5.579075 6.440982 7.812151 8.395319 8.481725 6.116679 8.568707 9.481306 6.192813 5.268554 4.230719 5.382899 5.719813 7.458346 8.087636 8.108226 7.396018 4.005790 3.514401 3.515788 2.157958 4.663798 4.098498 2.156942 4.145393 4.654726 1.095824 2.463666 2.474365 4.787840 5.605908 4.850311 4.232765 5.153862 3.857868 2.474031 2.458839 5.158613 4.422802 3.826969 4.791625 4.818826 5.601711 0.000000 6.683318 5.297415 4.799957 5.939505 7.198356 7.515810 7.233449 4.794896 8.098326 8.584296 6.073584 5.460490 4.369608 5.860951 5.945915 7.467930 7.958842 8.120539 7.642143 3.282382 2.848099 2.873558 2.167465 4.279895 2.861304 2.169869 2.927706 4.305050 1.097121 2.521918 3.060820 4.765145 5.008771 4.518607 3.170401 3.862487 2.294875 2.512591 3.060495 3.865271 3.374810 2.289538 4.792346 4.538570 5.032737 1.751020 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5394496 0.3134751 0.2844189</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">-744.101930746</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=11111111111111111111111111111111111111111111111</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   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  0 Test12= 2.38D-14 1.00D-09 XBig12= 9.69D+01 4.15D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   141 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  1 Test12= 2.38D-14 1.00D-09 XBig12= 6.77D+00 3.66D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  2 Test12= 2.38D-14 1.00D-09 XBig12= 9.75D-02 4.87D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  3 Test12= 2.38D-14 1.00D-09 XBig12= 7.80D-04 3.42D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  4 Test12= 2.38D-14 1.00D-09 XBig12= 4.55D-06 2.47D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  5 Test12= 2.38D-14 1.00D-09 XBig12= 1.87D-08 1.21D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">95 vectors produced by pass  6 Test12= 2.38D-14 1.00D-09 XBig12= 8.14D-11 6.91D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">12 vectors produced by pass  7 Test12= 2.38D-14 1.00D-09 XBig12= 3.42D-13 3.54D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.38D-14 1.00D-09 XBig12= 1.50D-15 2.99D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   956 with   144 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      220.23 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">67 68 69 70 71 72 73 74 75 76</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">-0.357043 -0.346328 -0.342912 -0.307117 -0.260652 0.052883 0.078975 0.086815 0.151516 0.175204</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.278440 1.277143 1.446783 1.204611 1.488755 1.168684 1.313070 1.383954 0.963766 0.943793</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.388954552172D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT93750.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-04-16T01:12:33.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-10.28770 -10.28255 -10.28031 -10.28023 -10.27890 -10.27874 -10.27812 -10.27753 -10.27733 -10.27434 -10.27096 -10.27015 -10.26545 -6.84145 -1.04318 -0.93723 -0.92116 -0.88483 -0.84757 -0.83789 -0.83117 -0.81290 -0.77459 -0.76757 -0.75882 -0.74784 -0.70098 -0.68632 -0.66510 -0.64364 -0.62589 -0.61107 -0.56786 -0.56062 -0.55544 -0.55217 -0.54096 -0.52703 -0.52465 -0.51267 -0.50697 -0.49836 -0.49378 -0.49286 -0.48282 -0.47742 -0.46710 -0.46284 -0.46040 -0.45363 -0.45002 -0.44351 -0.43556 -0.43013 -0.42715 -0.41541 -0.41379 -0.39568 -0.39273 -0.39003 -0.38519 -0.35704 -0.34633 -0.34291 -0.30712 -0.26065</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="335">0.05288 0.07898 0.08681 0.15152 0.17520 0.18076 0.18568 0.19320 0.19865 0.20751 0.21125 0.22239 0.23136 0.23429 0.23645 0.24227 0.24622 0.25176 0.25319 0.26021 0.26166 0.26291 0.26984 0.27279 0.27880 0.28539 0.28801 0.29511 0.29685 0.30181 0.31309 0.31396 0.31964 0.32270 0.33044 0.33557 0.33833 0.34198 0.35666 0.35779 0.36992 0.37647 0.38641 0.39482 0.41548 0.42956 0.43597 0.46141 0.46727 0.48080 0.55416 0.56927 0.57500 0.58617 0.58847 0.59546 0.60338 0.61083 0.61464 0.63742 0.64504 0.64954 0.66687 0.67444 0.68156 0.68700 0.70003 0.70818 0.70944 0.71502 0.71799 0.72410 0.73222 0.73941 0.75068 0.75936 0.76389 0.76736 0.77043 0.78170 0.79029 0.81124 0.82071 0.82683 0.83653 0.85363 0.86140 0.86479 0.87535 0.88813 0.89917 0.90368 0.91001 0.92325 0.92540 0.92850 0.93323 0.93541 0.94129 0.95673 0.95834 0.96492 0.96723 0.97423 0.98668 0.99199 0.99355 0.99886 1.00398 1.00942 1.01329 1.02084 1.02557 1.03150 1.03616 1.03990 1.05356 1.05510 1.06117 1.06706 1.07851 1.08544 1.08927 1.09678 1.11511 1.11903 1.12800 1.13008 1.13792 1.16134 1.17779 1.19365 1.20560 1.21614 1.22803 1.25081 1.26143 1.28328 1.29116 1.30568 1.33182 1.34217 1.35599 1.36207 1.37458 1.39535 1.41869 1.44154 1.46042 1.46746 1.48730 1.50797 1.51535 1.52372 1.55363 1.56580 1.57435 1.59809 1.60381 1.61866 1.62687 1.64979 1.65436 1.68627 1.70740 1.71332 1.72377 1.73211 1.74615 1.77946 1.80593 1.82448 1.83996 1.86508 1.89006 1.90287 1.90367 1.92004 1.93316 1.93452 1.94239 1.94332 1.95749 1.96470 1.97141 1.97536 1.98420 1.98512 1.99618 2.01245 2.01839 2.02807 2.03109 2.04286 2.05240 2.06132 2.06508 2.07955 2.08545 2.09980 2.10653 2.10737 2.12270 2.13449 2.13829 2.14171 2.15569 2.15875 2.16552 2.17325 2.17966 2.18471 2.19453 2.20061 2.20732 2.21500 2.21602 2.21898 2.22466 2.22719 2.23623 2.24345 2.25670 2.26261 2.26767 2.27558 2.28005 2.29731 2.30036 2.30519 2.31318 2.33279 2.34821 2.36722 2.38138 2.38245 2.41050 2.42882 2.43501 2.44153 2.45328 2.46645 2.48265 2.49287 2.49536 2.50040 2.51023 2.52836 2.53806 2.54418 2.56376 2.58042 2.59225 2.59456 2.60170 2.62578 2.63079 2.65339 2.67146 2.68012 2.69217 2.70340 2.71120 2.71332 2.71862 2.73714 2.74475 2.75185 2.76023 2.76164 2.77177 2.78021 2.79727 2.80648 2.81892 2.83207 2.84389 2.84538 2.85102 2.85852 2.86331 2.87843 2.89496 2.90181 2.92651 2.94760 2.95537 2.95816 2.97056 2.98460 2.98923 2.99595 3.00137 3.00689 3.01184 3.03380 3.03643 3.04499 3.07064 3.08582 3.09433 3.09679 3.13963 3.20218 3.22053 3.28165 3.30745 3.31012 3.32936 3.33624 3.35247 3.36298 3.37253 3.38837 3.44099 3.44813 3.45620 3.47499 3.50761 3.53129 3.54055 3.54740 3.54960 3.56157 3.56582 3.56900 3.58060 3.59748 3.61178 3.62063 3.63596 3.64873 3.66999 3.69491 3.97867</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">67 68 69 70 71 72 73 74 75 76</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">-0.35704 -0.34633 -0.34291 -0.30712 -0.26065 0.05288 0.07898 0.08681 0.15152 0.17520</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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">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">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">20  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</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>
                           <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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  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">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="406">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7   H  1S|2S|3PX|3PY|3PZ|8   H  1S|2S|3PX|3PY|3PZ|9   H  1S|2S|3PX|3PY|3PZ|10  H  1S|2S|3PX|3PY|3PZ|11  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13  H  1S|2S|3PX|3PY|3PZ|14  H  1S|2S|3PX|3PY|3PZ|15  H  1S|2S|3PX|3PY|3PZ|16  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17  H  1S|2S|3PX|3PY|3PZ|18  H  1S|2S|3PX|3PY|3PZ|19  H  1S|2S|3PX|3PY|3PZ|20  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30  H  1S|2S|3PX|3PY|3PZ|31  H  1S|2S|3PX|3PY|3PZ|32  H  1S|2S|3PX|3PY|3PZ|33  H  1S|2S|3PX|3PY|3PZ|34  H  1S|2S|3PX|3PY|3PZ|35  H  1S|2S|3PX|3PY|3PZ|36  H  1S|2S|3PX|3PY|3PZ|37  H  1S|2S|3PX|3PY|3PZ|38  H  1S|2S|3PX|3PY|3PZ|39  H  1S|2S|3PX|3PY|3PZ|40  H  1S|2S|3PX|3PY|3PZ|41  H  1S|2S|3PX|3PY|3PZ|42  H  1S|2S|3PX|3PY|3PZ|43  H  1S|2S|3PX|3PY|3PZ|44  H  1S|2S|3PX|3PY|3PZ|45  H  1S|2S|3PX|3PY|3PZ|46  H  1S|2S|3PX|3PY|3PZ|47  H  1S|2S|3PX|3PY|3PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="406">1.99652 0.67383 0.74816 0.73931 0.58446 0.48468 0.19479 0.23092 0.44414 0.00284 0.00530 0.00367 0.01064 0.01231 1.99661 0.67689 0.75161 0.73420 0.56601 0.50954 0.22019 0.25810 0.43705 0.00283 0.00670 0.00334 0.01196 0.01221 1.99716 0.66802 0.78524 0.71830 0.57520 0.51611 0.14387 0.16990 0.40358 0.00298 0.00445 0.00558 0.00847 0.00878 1.99651 0.68353 0.75105 0.70228 0.57626 0.39463 0.12505 0.10175 0.36959 0.00488 0.01007 0.00974 0.01690 0.01714 1.99649 0.67193 0.74029 0.74113 0.59697 0.48426 0.19806 0.23559 0.47082 0.00284 0.00536 0.00319 0.01106 0.01064 1.99653 0.67828 0.74239 0.75395 0.56274 0.50230 0.27207 0.18219 0.41890 0.00329 0.00248 0.00731 0.01306 0.00991 0.53298 0.33626 0.00346 0.00574 0.00294 0.53445 0.34653 0.00308 0.00634 0.00299 0.53276 0.33973 0.00313 0.00639 0.00319 0.53376 0.33184 0.00747 0.00192 0.00264 1.99713 0.74625 0.79411 0.77931 0.95936 0.83079 0.37676 0.35840 0.59885 0.00495 0.00748 0.00639 0.00853 0.01152 1.99651 0.65915 0.65654 0.72093 0.71010 0.55839 0.20143 0.33460 0.31127 0.01310 0.00988 0.00652 0.00650 0.01139 0.53364 0.34953 0.00428 0.00514 0.00235 0.52909 0.32236 0.00312 0.00472 0.00312 0.52737 0.33130 0.00170 0.00263 0.00650 1.99635 0.65680 0.71601 0.65892 0.71818 0.55564 0.31299 0.22541 0.33022 0.00523 0.01178 0.01072 0.00517 0.01364 0.52879 0.31718 0.00419 0.00187 0.00493 0.52755 0.34495 0.00333 0.00267 0.00477 0.53021 0.32710 0.00393 0.00405 0.00298 1.99770 0.57026 0.62585 0.11030 0.65372 0.35057 0.13093 0.08484 0.10490 0.01425 0.01674 0.00666 0.00992 0.00501 1.99767 0.63874 0.68786 0.65615 0.72035 0.58323 0.23508 0.25216 0.28117 0.00830 0.00733 0.00631 0.01059 0.00637 1.99766 0.63997 0.68876 0.65512 0.72377 0.57724 0.22949 0.24852 0.28149 0.00817 0.00726 0.00643 0.01078 0.00649 1.99690 0.65010 0.68614 0.69608 0.69761 0.57692 0.25693 0.31792 0.28307 0.00879 0.01025 0.00399 0.01117 0.00433 1.99660 0.65077 0.70978 0.70183 0.68838 0.59748 0.34006 0.32049 0.30431 0.00952 0.00578 0.00408 0.01073 0.00215 1.99666 0.64933 0.71076 0.68260 0.70163 0.60873 0.35462 0.27154 0.35573 0.00512 0.00562 0.00852 0.00797 0.00511 1.99688 0.65003 0.68757 0.69706 0.69649 0.57525 0.25954 0.31719 0.28177 0.00869 0.01020 0.00418 0.01104 0.00440 1.99665 0.64888 0.71094 0.68342 0.70031 0.61056 0.35429 0.27420 0.35920 0.00672 0.00413 0.00787 0.00803 0.00554 1.99658 0.65105 0.70954 0.70521 0.68558 0.59560 0.33681 0.32068 0.30229 0.00889 0.00633 0.00426 0.01061 0.00218 1.99686 0.64772 0.70279 0.70264 0.68828 0.57608 0.30859 0.31609 0.24882 0.01092 0.00653 0.00566 0.01219 0.00253 0.52971 0.36161 0.00314 0.00276 0.00530 0.52983 0.36211 0.00224 0.00675 0.00227 0.52759 0.36312 0.00242 0.00683 0.00234 0.52390 0.34339 0.00684 0.00238 0.00224 0.52620 0.35964 0.00317 0.00260 0.00549 0.52380 0.34751 0.00356 0.00228 0.00547 0.52561 0.33994 0.00657 0.00239 0.00255 0.52727 0.34828 0.00300 0.00389 0.00483 0.52973 0.36190 0.00313 0.00280 0.00527 0.52971 0.36319 0.00227 0.00673 0.00226 0.52386 0.33930 0.00673 0.00234 0.00235 0.52360 0.34681 0.00300 0.00224 0.00608 0.52736 0.34895 0.00333 0.00406 0.00427 0.52580 0.35209 0.00241 0.00686 0.00242 0.52704 0.36550 0.00333 0.00245 0.00548 0.52451 0.34568 0.00678 0.00237 0.00229 0.53100 0.34574 0.00648 0.00255 0.00214 0.52933 0.35559 0.00240 0.00688 0.00217</matrix>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">C C C C C C H H H H N C H H H C H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.131558 -0.187240 -0.007647 0.240621 -0.168633 -0.145397 0.118605 0.106616 0.114799 0.122381 -0.479833 -0.196310 0.105046 0.137578 0.130500 -0.217050 0.143041 0.116734 0.131732 0.318342 -0.091313 -0.081160 -0.200202 -0.341948 -0.363925 -0.200302 -0.370739 -0.335614 -0.225706 0.097468 0.096797 0.097696 0.121254 0.102894 0.117373 0.122947 0.112744 0.097160 0.095835 0.125417 0.118264 0.112038 0.110414 0.096190 0.118367 0.112091 0.103632</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 11 12 16 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C C N C C B C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.012954 -0.080624 -0.007647 0.240621 -0.053834 -0.023015 -0.479833 0.176814 0.174457 0.318342 -0.091313 -0.081160 -0.005936 -0.020103 -0.010861 -0.007307 -0.015021 -0.010644 -0.009983</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">253.579 -1.883 230.672 1.959 -14.016 176.450</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">234.457 4.783 233.563 0.566 -12.807 173.162</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.6364 -3.4728 -0.0005 -0.0003 -0.0002 7.4493 43.7468 59.6475 65.6822</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="135">43.7099 59.6473 65.6689 106.8367 122.1621 132.9659 137.7660 174.3304 190.0154 202.5887 222.4442 243.8111 247.8982 252.7101 267.9619 276.1164 298.7756 304.5524 317.0915 328.4735 330.8781 347.9947 367.4728 384.6674 421.5792 432.1331 453.1299 462.7612 482.5279 516.3553 542.4853 564.1338 569.1695 576.3917 654.4179 710.7032 749.5966 756.7176 782.9464 800.3876 802.0165 879.0319 886.1192 890.3423 929.4029 936.1655 954.2693 961.3994 965.0777 975.6745 983.7368 994.7386 1000.0090 1002.1302 1020.4147 1040.9611 1064.0602 1090.2708 1094.3091 1096.3269 1100.8125 1126.9365 1135.5676 1169.8276 1180.7101 1196.5163 1201.4005 1203.7250 1220.4791 1223.6811 1229.4012 1244.4383 1276.4542 1293.5433 1319.6768 1327.3032 1332.5742 1356.3174 1377.4224 1390.7289 1393.2177 1400.5318 1406.9925 1416.9396 1434.3113 1441.1132 1467.5259 1481.7933 1485.3227 1491.6651 1496.9658 1498.9225 1503.0197 1505.2404 1508.8876 1511.3142 1514.5912 1516.7098 1519.8815 1524.4543 1526.8496 1530.1026 1534.8481 1541.2313 1554.6111 1652.3055 1680.4523 2992.0677 3011.3134 3020.1809 3023.2279 3043.3041 3045.7815 3046.3818 3053.4962 3056.6300 3065.1355 3074.8078 3106.3212 3107.2427 3111.6816 3120.4692 3123.8874 3126.2912 3132.1726 3141.3237 3152.2928 3152.9971 3155.9824 3158.7309 3170.4954 3198.6466 3210.6914 3231.6793 3254.1951</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">3.0352 3.0653 3.4649 3.2186 2.7164 2.3344 3.0522 1.4446 2.8116 2.1868 1.7203 1.8666 2.5806 1.4138 1.3618 1.4446 2.1053 2.3088 1.6429 1.9018 1.2363 2.2977 2.4917 2.3821 2.0226 2.3540 2.7308 3.1361 3.2218 2.7723 3.2527 3.6013 2.1559 3.2589 5.0728 6.0214 2.4305 3.5723 1.6726 2.9193 3.0610 1.4535 1.5181 2.3707 2.9882 2.0635 1.7503 2.0326 1.4242 1.4901 1.5278 2.6607 1.3377 1.6533 1.3895 1.4213 1.6430 1.8196 1.6024 1.4150 2.2448 1.2659 2.1711 1.4469 1.6449 2.8748 1.8145 1.2641 2.2820 2.1849 2.2637 1.4951 2.3272 3.0571 2.4264 2.0622 1.4830 3.1132 1.3899 1.6969 2.3438 1.5363 1.2186 1.2301 1.2083 1.2170 1.1755 1.1921 1.4755 1.0592 1.0676 1.0767 1.1272 1.1868 1.0646 1.0791 1.0842 1.0931 1.0739 1.0758 1.0595 1.0638 1.0660 1.1297 2.1893 5.7846 5.5785 1.0544 1.0502 1.0611 1.0609 1.0420 1.0412 1.0402 1.0455 1.0764 1.1020 1.0844 1.1031 1.0859 1.0799 1.0991 1.0957 1.0948 1.0939 1.1010 1.1018 1.1010 1.1017 1.1040 1.0987 1.0865 1.0892 1.0968 1.0922</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0034 0.0064 0.0088 0.0216 0.0239 0.0243 0.0341 0.0259 0.0598 0.0529 0.0502 0.0654 0.0934 0.0532 0.0576 0.0649 0.1107 0.1262 0.0973 0.1209 0.0797 0.1639 0.1982 0.2077 0.2118 0.2590 0.3304 0.3957 0.4420 0.4355 0.5640 0.6753 0.4115 0.6379 1.2800 1.7920 0.8046 1.2052 0.6041 1.1019 1.1601 0.6617 0.7023 1.1073 1.5208 1.0655 0.9391 1.1069 0.7815 0.8358 0.8711 1.5512 0.7882 0.9783 0.8524 0.9074 1.0960 1.2743 1.1306 1.0020 1.6027 0.9472 1.6495 1.1666 1.3511 2.4249 1.5431 1.0792 2.0027 1.9276 2.0158 1.3642 2.2340 3.0139 2.4897 2.1405 1.5516 3.3743 1.5537 1.9338 2.6805 1.7755 1.4213 1.4550 1.4646 1.4892 1.4916 1.5422 1.9179 1.3886 1.4096 1.4253 1.5003 1.5843 1.4281 1.4522 1.4653 1.4816 1.4616 1.4730 1.4552 1.4674 1.4795 1.5810 3.1174 9.3048 9.2816 5.5616 5.6109 5.7024 5.7128 5.6861 5.6907 5.6875 5.7437 5.9252 6.1003 6.0405 6.2716 6.1773 6.1604 6.3058 6.2999 6.3044 6.3229 6.4012 6.4508 6.4491 6.4652 6.4898 6.5072 6.5498 6.6151 6.7489 6.8143</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.86" size="3">0.000006262 -0.000003728 -0.000001751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.87" size="3">-0.000000350 0.000002951 0.000001061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.88" size="3">0.000006391 0.000008037 0.000008205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.89" size="3">0.000002787 -0.000006918 -0.000001432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.90" size="3">0.000004726 -0.000003188 -0.000004628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.91" size="3">0.000001438 -0.000000646 -0.000002580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.92" size="3">0.000000329 -0.000002433 0.000001774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.93" size="3">0.000000608 -0.000001360 0.000002403</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.5036049"
                        y3="0.92336715"
                        z3="0.40159713"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.30787665"
                        y3="2.04794228"
                        z3="0.18312209"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.66218766"
                        y3="3.28131601"
                        z3="-0.09404845"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.74098943"
                        y3="3.32726034"
                        z3="-0.09721774"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.50560761"
                        y3="2.18454063"
                        z3="0.11861937"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.47178317"
                        y3="0.06730529"
                        z3="0.5260499"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.98067062"
                        y3="-0.03532267"
                        z3="0.58920846"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.25661296"
                        y3="4.26456519"
                        z3="-0.26525928"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.58879713"
                        y3="2.26046404"
                        z3="0.10088559"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.40527774"
                        y3="4.43082079"
                        z3="-0.41868269"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.62801296"
                        y3="4.7133834"
                        z3="0.30063167"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.29160748"
                        y3="3.84440647"
                        z3="0.34149153"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.18794217"
                        y3="5.48791286"
                        z3="-0.23021026"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.45417327"
                        y3="5.05388896"
                        z3="1.33300633"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.68431285"
                        y3="5.62722185"
                        z3="-0.80048169"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.02122141"
                        y3="5.40490467"
                        z3="-1.60497361"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1297254"
                        y3="6.09233076"
                        z3="0.03163582"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.39886229"
                        y3="6.36130248"
                        z3="-1.18045451"/>
                  <atom elementType="B"
                        id="a20"
                        x3="2.86773508"
                        y3="1.80175125"
                        z3="0.20080832"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.62890366"
                        y3="1.53244728"
                        z3="1.59476395"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.64990908"
                        y3="1.61189193"
                        z3="-1.18516335"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.12982889"
                        y3="1.88025149"
                        z3="1.47653805"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.02992605"
                        y3="2.30569905"
                        z3="2.78196943"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.48456491"
                        y3="0.02692238"
                        z3="1.94045737"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.159411"
                        y3="1.90347608"
                        z3="-1.04687068"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.43536443"
                        y3="0.1255183"
                        z3="-1.57699053"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.08637259"
                        y3="2.45596978"
                        z3="-2.34010552"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.80173187"
                        y3="1.33224936"
                        z3="0.2174"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.65433839"
                        y3="1.52442603"
                        z3="2.37466511"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.2413987"
                        y3="2.97513333"
                        z3="1.47595987"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.16640219"
                        y3="3.38607242"
                        z3="2.6778348"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.95755969"
                        y3="2.11369952"
                        z3="2.88454839"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.52070495"
                        y3="2.0054525"
                        z3="3.71675713"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.05567896"
                        y3="-0.18376937"
                        z3="2.85360398"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.44338779"
                        y3="-0.23989186"
                        z3="2.14278729"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.85855242"
                        y3="-0.64151611"
                        z3="1.1617102"/>
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                        id="a38"
                        x3="5.68368834"
                        y3="1.53595139"
                        z3="-1.94042746"/>
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                        id="a39"
                        x3="5.30254872"
                        y3="2.99429408"
                        z3="-1.03908812"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.37055653"
                        y3="-0.12693291"
                        z3="-1.62677748"/>
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                        id="a41"
                        x3="3.86267209"
                        y3="-0.04739524"
                        z3="-2.57267711"/>
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                        id="a42"
                        x3="3.91623663"
                        y3="-0.5759694"
                        z3="-0.89100997"/>
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                        id="a43"
                        x3="3.1927171"
                        y3="3.52792509"
                        z3="-2.15295406"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.61913021"
                        y3="2.22065299"
                        z3="-3.27094195"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.02211792"
                        y3="2.25689009"
                        z3="-2.49824109"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.86761001"
                        y3="1.58629639"
                        z3="0.2313513"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.75273007"
                        y3="0.23625743"
                        z3="0.20879107"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.99959999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H28BN/c1-16(2)12-9-13-17(3,4)18(16)14-10-7-8-11-15(14)19(5)6/h7-8,10-11H,9,12-13H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,27,28,12,16,1,6,29,2,5,23,26,3,4,21,22,20,11/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:-.8887,.9675,.362;.5036,.9234,.4016;1.3079,2.0479,.1831;.6622,3.2813,-.094;-.741,3.3273,-.0972;-1.5056,2.1845,.1186;-1.4718,.0673,.526;.9807,-.0353,.5892;-1.2566,4.2646,-.2653;-2.5888,2.2605,.1009;1.4053,4.4308,-.4187;2.628,4.7134,.3006;3.2916,3.8444,.3415;3.1879,5.4879,-.2302;2.4542,5.0539,1.333;.6843,5.6272,-.8005;-.0212,5.4049,-1.605;.1297,6.0923,.0316;1.3989,6.3613,-1.1805;2.8677,1.8018,.2008;3.6289,1.5324,1.5948;3.6499,1.6119,-1.1852;5.1298,1.8803,1.4765;3.0299,2.3057,2.782;3.4846,.0269,1.9405;5.1594,1.9035,-1.0469;3.4354,.1255,-1.577;3.0864,2.456,-2.3401;5.8017,1.3322,.2174;5.6543,1.5244,2.3747;5.2414,2.9751,1.476;3.1664,3.3861,2.6778;1.9576,2.1137,2.8845;3.5207,2.0055,3.7168;4.0557,-.1838,2.8536;2.4434,-.2399,2.1428;3.8586,-.6415,1.1617;5.6837,1.536,-1.9404;5.3025,2.9943,-1.0391;2.3706,-.1269,-1.6268;3.8627,-.0474,-2.5727;3.9162,-.576,-.891;3.1927,3.5279,-2.153;3.6191,2.2207,-3.2709;2.0221,2.2569,-2.4982;6.8676,1.5863,.2314;5.7527,.2363,.2088;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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-IRENE3273</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Me_cycloMe2</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</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">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">OptCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCFCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt=(MaxStep=4,ReadFC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(Regular,Orbitals=20,CHelpG)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=Check</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.888692"
                        y3="0.967545"
                        z3="0.361973">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.503605"
                        y3="0.923367"
                        z3="0.401597">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="1.307877"
                        y3="2.047942"
                        z3="0.183122">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="0.662188"
                        y3="3.281316"
                        z3="-0.094048">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.740989"
                        y3="3.32726"
                        z3="-0.097218">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.505608"
                        y3="2.184541"
                        z3="0.118619">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.471783"
                        y3="0.067305"
                        z3="0.52605">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="0.980671"
                        y3="-0.035323"
                        z3="0.589208">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.256613"
                        y3="4.264565"
                        z3="-0.265259">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.588797"
                        y3="2.260464"
                        z3="0.100886">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a11"
                        x3="1.405278"
                        y3="4.430821"
                        z3="-0.418683">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="2.628013"
                        y3="4.713383"
                        z3="0.300632">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="3.291607"
                        y3="3.844406"
                        z3="0.341492">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="3.187942"
                        y3="5.487913"
                        z3="-0.23021">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="2.454173"
                        y3="5.053889"
                        z3="1.333006">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="0.684313"
                        y3="5.627222"
                        z3="-0.800482">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.021221"
                        y3="5.404905"
                        z3="-1.604974">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="0.129725"
                        y3="6.092331"
                        z3="0.031636">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="1.398862"
                        y3="6.361302"
                        z3="-1.180455">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a20"
                        x3="2.867735"
                        y3="1.801751"
                        z3="0.200808">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="3.628904"
                        y3="1.532447"
                        z3="1.594764">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="3.649909"
                        y3="1.611892"
                        z3="-1.185163">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="5.129829"
                        y3="1.880251"
                        z3="1.476538">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="3.029926"
                        y3="2.305699"
                        z3="2.781969">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="3.484565"
                        y3="0.026922"
                        z3="1.940457">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="5.159411"
                        y3="1.903476"
                        z3="-1.046871">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="3.435364"
                        y3="0.125518"
                        z3="-1.576991">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="3.086373"
                        y3="2.45597"
                        z3="-2.340106">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="5.801732"
                        y3="1.332249"
                        z3="0.2174">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="5.654338"
                        y3="1.524426"
                        z3="2.374665">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="5.241399"
                        y3="2.975133"
                        z3="1.47596">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="3.166402"
                        y3="3.386072"
                        z3="2.677835">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="1.95756"
                        y3="2.1137"
                        z3="2.884548">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="3.520705"
                        y3="2.005453"
                        z3="3.716757">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="4.055679"
                        y3="-0.183769"
                        z3="2.853604">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="2.443388"
                        y3="-0.239892"
                        z3="2.142787">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="3.858552"
                        y3="-0.641516"
                        z3="1.16171">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="5.683688"
                        y3="1.535951"
                        z3="-1.940427">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="5.302549"
                        y3="2.994294"
                        z3="-1.039088">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="2.370557"
                        y3="-0.126933"
                        z3="-1.626777">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="3.862672"
                        y3="-0.047395"
                        z3="-2.572677">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="3.916237"
                        y3="-0.575969"
                        z3="-0.89101">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="3.192717"
                        y3="3.527925"
                        z3="-2.152954">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="3.61913"
                        y3="2.220653"
                        z3="-3.270942">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="2.022118"
                        y3="2.25689"
                        z3="-2.498241">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="6.86761"
                        y3="1.586296"
                        z3="0.231351">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="5.75273"
                        y3="0.236257"
                        z3="0.208791">
                     <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 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <formula concise="C17H28BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.99959999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H28BN/c1-16(2)12-9-13-17(3,4)18(16)14-10-7-8-11-15(14)19(5)6/h7-8,10-11H,9,12-13H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,27,28,12,16,1,6,29,2,5,23,26,3,4,21,22,20,11/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:-.8887,.9675,.362;.5036,.9234,.4016;1.3079,2.0479,.1831;.6622,3.2813,-.094;-.741,3.3273,-.0972;-1.5056,2.1845,.1186;-1.4718,.0673,.5261;.9807,-.0353,.5892;-1.2566,4.2646,-.2653;-2.5888,2.2605,.1009;1.4053,4.4308,-.4187;2.628,4.7134,.3006;3.2916,3.8444,.3415;3.1879,5.4879,-.2302;2.4542,5.0539,1.333;.6843,5.6272,-.8005;-.0212,5.4049,-1.605;.1297,6.0923,.0316;1.3989,6.3613,-1.1805;2.8677,1.8018,.2008;3.6289,1.5324,1.5948;3.6499,1.6119,-1.1852;5.1298,1.8803,1.4765;3.0299,2.3057,2.782;3.4846,.0269,1.9405;5.1594,1.9035,-1.0469;3.4354,.1255,-1.577;3.0864,2.456,-2.3401;5.8017,1.3322,.2174;5.6543,1.5244,2.3747;5.2414,2.9751,1.476;3.1664,3.3861,2.6778;1.9576,2.1137,2.8845;3.5207,2.0055,3.7168;4.0557,-.1838,2.8536;2.4434,-.2399,2.1428;3.8586,-.6415,1.1617;5.6837,1.536,-1.9404;5.3025,2.9943,-1.0391;2.3706,-.1269,-1.6268;3.8627,-.0474,-2.5727;3.9162,-.576,-.891;3.1927,3.5279,-2.153;3.6191,2.2207,-3.2709;2.0221,2.2569,-2.4982;6.8676,1.5863,.2314;5.7527,.2363,.2088;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=60GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">OldChk=Me_cycloMe2_DZ.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Me_cycloMe2.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=101/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=6,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=8,20=3,28=1,96=20/1,2</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=300,8=4,18=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=2,14=-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=300,8=4,18=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">6/15=8,19=2,20=3,28=1,96=20/1,2</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">Me_cycloMe2</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">Structure from the checkpoint file:  "Me_cycloMe2.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
               </module>
               <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 3 out of a maximum of 282</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="135">0.00133 0.00190 0.00222 0.00329 0.00409 0.00443 0.00504 0.00625 0.00708 0.00780 0.01084 0.01269 0.01643 0.01778 0.01855 0.02035 0.02149 0.02301 0.02501 0.02572 0.02698 0.02843 0.02939 0.03298 0.03946 0.03965 0.04014 0.04397 0.04510 0.04602 0.04642 0.04707 0.04721 0.04772 0.04842 0.05013 0.05142 0.05436 0.05593 0.05725 0.06027 0.06368 0.06403 0.06502 0.06586 0.06730 0.07230 0.07589 0.08183 0.08680 0.08829 0.10616 0.11225 0.11737 0.11850 0.12081 0.12191 0.12333 0.12430 0.12500 0.12729 0.13026 0.13182 0.13533 0.14118 0.14398 0.14556 0.14943 0.15290 0.15389 0.15631 0.15750 0.16088 0.16559 0.17012 0.17204 0.17514 0.17710 0.18344 0.18858 0.19053 0.19236 0.20000 0.20932 0.21041 0.22171 0.24746 0.24914 0.27041 0.27213 0.27293 0.27428 0.27798 0.28224 0.28792 0.29822 0.31166 0.31789 0.32235 0.32571 0.32754 0.33224 0.33295 0.33397 0.33547 0.33562 0.33618 0.33771 0.33868 0.34136 0.34254 0.34342 0.34457 0.34577 0.34608 0.34642 0.34860 0.34933 0.35026 0.35055 0.35651 0.35806 0.36442 0.36711 0.36872 0.37265 0.38291 0.39038 0.40653 0.40941 0.47285 0.48380 0.51627 0.55100 0.70243</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.61280787e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000006 0.000002 0.000959 0.000153</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.033410e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 29 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3917 1.3841 1.0838 1.3973 1.0856 1.4176 1.5788 1.4033 1.4034 1.3896 1.0814 1.0848 1.4458 1.4478 1.0926 1.0921 1.0997 1.0916 1.102 1.0912 1.6082 1.6006 1.5438 1.537 1.5504 1.5424 1.5511 1.5364 1.5271 1.0981 1.0993 1.0926 1.0933 1.0968 1.0965 1.0925 1.091 1.5271 1.0981 1.099 1.0943 1.0962 1.0913 1.0923 1.0971 1.0933 1.0947 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 21 21 21 35 35 36 22 22 22 29 29 38 22 22 22 40 40 41 22 22 22 43 43 44 23 23 23 26 26 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 29 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 26 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">118.5179 120.4331 121.0472 122.9787 118.0482 118.9608 117.927 115.9725 126.0298 118.788 121.212 119.939 121.5237 120.3071 118.1692 120.22 120.543 119.236 119.7323 118.381 112.9022 112.3167 109.2334 112.8582 105.7157 107.8571 108.5544 110.5135 113.3064 108.6581 108.562 107.6249 107.9948 120.1083 119.3807 119.9241 110.8301 113.584 108.1139 108.8849 108.9732 106.2712 112.1936 105.3977 113.9338 109.7057 108.7496 106.6181 114.1451 109.0394 108.8035 110.3223 108.2397 105.9573 111.9903 111.5129 110.0639 107.7896 107.2533 108.0493 108.693 111.5173 113.7616 107.1757 107.3889 108.0261 114.4906 109.164 108.3934 110.3156 108.1116 106.0 111.55 108.8415 113.2759 107.5312 108.0177 107.3909 111.9294 109.8424 111.5112 107.8644 107.4503 108.0866 111.237 109.4905 110.2091 109.3984 110.3927 105.9701</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 22 22 22 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 29 38 39 29 38 39 29 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 26 46 47 26 46 47 26 46 47 23 46 47 23 46 47 23 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-1.1834 -179.8934 179.296 0.5859 0.8952 -178.7291 -179.5872 0.7885 -0.2793 -177.4053 178.4195 1.2935 1.9903 -175.1671 178.7951 1.6377 -74.1374 97.0744 109.0028 -79.7854 -2.3184 177.6169 174.8761 -5.1887 -39.2494 175.8704 143.6255 -1.2547 0.8538 -179.517 -179.0828 0.5464 48.2923 165.2488 -73.8997 -165.0373 -48.0809 72.7707 -53.1012 68.9898 -170.9769 159.7392 -78.1698 41.8635 -157.4094 -34.4558 83.2199 31.4268 154.3804 -87.944 159.0734 -81.5807 34.9566 -29.6984 89.6475 -153.8152 -46.1395 -170.0101 74.8562 -171.7715 64.3579 -50.7759 72.7136 -51.157 -166.2907 -66.3523 54.5347 174.4368 57.6634 178.5503 -61.5476 174.909 -64.2041 55.698 176.1973 -65.8658 56.6148 55.66 173.5968 -63.9225 -61.5267 56.4102 178.8908 42.268 166.4768 -78.4938 -74.5218 49.687 164.7164 169.2222 -66.569 48.4604 56.5431 175.0302 -65.591 177.528 -63.985 55.3939 -64.8778 53.6092 172.9881 64.8948 -175.3137 -55.5129 -61.0563 58.7352 178.5361 -179.28 -59.4886 60.3123 61.2774 -177.6892 -61.5029 -175.5446 -54.5112 61.6751 -60.0307 61.0027 177.1891 -58.8579 -179.9453 63.8166 177.5483 56.4609 -59.7772 62.0596 -59.0278</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">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">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">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">20</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">21</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">22</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">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">26</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">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">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">47</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.393561 0.000000 2.454417 1.399733 0.000000 2.822538 2.414692 1.419489 0.000000 2.408511 2.752550 2.431686 1.403933 0.000000 1.385959 2.389052 2.817537 2.438746 1.391774 0.000000 1.085057 2.156499 3.430311 3.907457 3.398504 2.156346 0.000000 2.133518 1.087141 2.147548 3.401230 3.839565 3.366129 2.455413 0.000000 3.376259 3.834927 3.419221 2.162843 1.082888 2.129757 4.276618 4.921848 0.000000 2.151781 3.382485 3.903331 3.413069 2.142823 1.085992 2.497685 4.272025 2.434173 0.000000 4.226819 3.713234 2.459627 1.406745 2.434676 3.715874 5.311334 4.598105 2.671487 4.575263 0.000000 5.138315 4.345978 2.976767 2.463952 3.664669 4.849226 6.200418 5.034603 3.951201 5.768173 1.446491 0.000000 5.074609 4.038445 2.680961 2.724080 4.089223 5.081151 6.081977 4.522620 4.607710 6.094746 2.116598 1.094143 0.000000 6.115828 5.332910 3.941940 3.356642 4.485823 5.750075 7.188043 6.004134 4.609976 6.625464 2.081071 1.093256 1.743188 0.000000 5.368041 4.661915 3.416423 2.896500 3.903313 5.038627 6.397682 5.350189 4.116724 5.895159 2.134669 1.100891 1.774048 1.780573 0.000000 5.053537 4.858384 3.763981 2.450064 2.795691 4.182410 6.109100 5.838106 2.431150 4.781294 1.448080 2.413612 3.358648 2.571532 2.830704 0.000000 4.930674 4.938213 4.029018 2.694359 2.666083 3.942705 5.927509 5.950991 2.149744 4.403397 2.095477 3.335862 4.147134 3.492219 3.857787 1.092891 0.000000 5.235430 5.195656 4.215218 2.863759 2.901786 4.237063 6.253815 6.211532 2.313181 4.698762 2.142530 2.866234 3.891873 3.128350 2.859193 1.102866 1.781525 0.000000 6.058433 5.733717 4.524676 3.348027 3.867529 5.250607 7.125108 6.650068 3.505059 5.861752 2.075355 2.533785 3.497652 2.206033 3.023325 1.092627 1.763959 1.775448 0.000000 3.851314 2.530017 1.579266 2.672170 3.929235 4.390832 4.684603 2.662087 4.826274 5.476691 3.071572 2.923189 2.090909 3.725063 3.468329 4.517094 4.958793 5.092582 4.985477 0.000000 4.716732 3.400311 2.765074 3.835627 5.017980 5.382140 5.413483 3.237620 5.898511 6.435952 4.171217 3.576998 2.651342 4.378434 3.721433 5.583457 6.209481 5.956522 5.999397 1.610905 0.000000 4.838152 3.590419 2.747264 3.592212 4.837986 5.348563 5.616559 3.603685 5.653040 6.402814 3.684050 3.587633 2.728219 4.018568 4.429256 5.006557 5.295317 5.826373 5.255867 1.602735 2.781142 0.000000 6.188529 4.844902 4.038362 4.938577 6.247964 6.779790 6.911692 4.655351 7.036011 7.849469 4.895870 3.958342 2.919810 4.438371 4.153518 6.243975 6.960762 6.695550 6.407772 2.598214 1.545225 3.057259 0.000000 4.796104 3.736216 3.128242 3.850908 4.853155 5.261101 5.510441 3.806315 5.612234 6.225778 4.171307 3.480735 2.896900 4.384596 3.159673 5.419259 6.177366 5.505822 5.899923 2.634893 1.538229 4.074787 2.508934 0.000000 4.743602 3.472438 3.451191 4.764043 5.735823 5.733780 5.154373 2.845915 6.730644 6.727441 5.411404 5.038415 4.143321 5.884063 5.167310 6.835021 7.333711 7.189418 7.363058 2.560640 1.551433 3.508414 2.521298 2.471368 0.000000 6.280156 4.973450 4.045747 4.799097 6.143592 6.771989 7.058211 4.888514 6.881208 7.840887 4.568983 4.014887 3.030421 4.171548 4.786149 5.826963 6.277773 6.633809 5.833677 2.611289 3.075443 1.543613 2.523689 4.399603 3.905213 0.000000 4.813113 3.625822 3.364508 4.455186 5.466517 5.614968 5.339126 3.277775 6.392730 6.607858 4.898832 5.022528 4.187048 5.534466 5.806863 6.199999 6.310364 7.008408 6.571878 2.508491 3.475188 1.552052 3.908239 4.890613 3.519173 2.532686 0.000000 5.031677 4.066509 3.113874 3.406265 4.520884 5.215868 5.890446 4.384222 5.141744 6.180956 3.227690 3.504212 3.026688 3.695220 4.543194 4.265814 4.346697 5.252622 4.409547 2.632878 4.078043 1.537508 4.367371 5.124590 4.937818 2.505034 2.476922 0.000000 6.701917 5.317073 4.550618 5.505522 6.847354 7.357538 7.389139 5.025050 7.658438 8.442519 5.416138 4.638048 3.553457 4.929685 5.128482 6.758021 7.335827 7.407060 6.828663 2.971371 2.580386 2.583742 1.528787 3.899683 3.168922 1.528809 3.205578 3.895736 0.000000 6.868209 5.548362 4.895780 5.839758 7.089473 7.535935 7.504811 5.240596 7.889158 8.582605 5.856999 4.861040 3.885692 5.345813 4.876804 7.184403 7.944030 7.541677 7.358215 3.545098 2.170414 4.086290 1.099252 2.768361 2.671885 3.477864 4.743034 5.448971 2.170818 0.000000 6.545945 5.273584 4.243078 4.850551 6.195793 6.927446 7.377303 5.291784 6.849718 7.982077 4.519350 3.351521 2.417507 3.666301 3.479984 5.743065 6.564382 6.158912 5.769555 2.938897 2.166933 3.387159 1.100552 2.654132 3.463260 2.742234 4.550008 4.413165 2.144065 1.755774 0.000000 5.258924 4.282133 3.386488 3.737031 4.792920 5.460855 6.095667 4.565712 5.384851 6.405465 3.712341 2.775376 2.384166 3.588164 2.257752 4.825164 5.707808 4.852588 5.182913 2.955492 2.196105 4.278347 2.750574 1.093927 3.453816 4.477009 5.367224 5.104040 4.149324 3.122093 2.432896 0.000000 3.972179 3.113828 2.779229 3.451573 4.200694 4.432709 4.637956 3.292597 4.987827 5.332887 4.072518 3.726190 3.352934 4.754038 3.361342 5.248375 5.907911 5.225858 5.905804 2.850998 2.189701 4.436035 3.478546 1.094238 2.752761 5.074653 5.103146 5.356153 4.743628 3.778015 3.675566 1.767191 0.000000 5.636897 4.611300 4.169531 4.931652 5.869891 6.184051 6.233937 4.516425 6.616858 7.103913 5.240163 4.449686 3.850540 5.274165 4.014066 6.447308 7.240327 6.463856 6.889000 3.581865 2.176763 4.919391 2.761075 1.097652 2.659159 5.038641 5.618292 6.089105 4.231050 2.566123 2.987012 1.763803 1.774179 0.000000 5.655136 4.455931 4.434234 5.675496 6.636468 6.634526 6.002781 3.821675 7.598384 7.596104 6.247154 5.704209 4.808400 6.513897 5.684198 7.647619 8.230025 7.922503 8.134511 3.520061 2.170764 4.438546 2.703755 2.693465 1.097451 4.559443 4.484486 5.906132 3.506649 2.388101 3.644517 3.683134 3.111499 2.413281 0.000000 3.966354 2.854413 3.219295 4.535969 5.280384 5.056648 4.246972 2.143594 6.307046 5.978631 5.427187 5.287964 4.543747 6.244456 5.355369 6.795602 7.209975 7.064491 7.463963 2.849502 2.201582 3.995003 3.486526 2.689352 1.093699 4.705818 3.867078 5.270430 4.178184 3.671075 4.313921 3.735859 2.515081 2.946110 1.762922 0.000000 5.075923 3.779194 3.833636 5.213664 6.204182 6.152142 5.414699 2.996236 7.229854 7.149486 5.851906 5.561531 4.595398 6.321160 5.868497 7.295414 7.698467 7.779840 7.783012 2.806173 2.228540 3.260245 2.841579 3.463804 1.092302 3.612070 2.875398 4.738501 2.926332 3.063888 3.884735 4.358804 3.764725 3.694435 1.763773 1.768193 0.000000 6.987154 5.717832 4.890739 5.627689 6.919732 7.506418 7.709812 5.566537 7.643252 8.551368 5.385237 4.945258 4.032142 4.977107 5.789734 6.559857 6.901255 7.449573 6.497792 3.547553 4.088977 2.170818 3.478643 5.471380 4.708989 1.099266 2.678874 2.784282 2.170633 4.315208 3.733439 5.575664 6.123579 6.074756 5.347017 5.506887 4.206631 0.000000 6.663494 5.421639 4.283315 4.744305 6.125548 6.953199 7.543772 5.523455 6.725697 8.006959 4.199671 3.450110 2.583133 3.368082 4.240520 5.321404 5.871439 6.123919 5.157082 2.981245 3.446050 2.159535 2.756682 4.498828 4.581272 1.100197 3.464908 2.625619 2.142508 3.733360 2.515864 4.304896 5.230614 5.174054 5.177627 5.362750 4.488625 1.756258 0.000000 3.971865 2.950075 3.022434 4.109008 4.894152 4.838798 4.408624 2.617397 5.856223 5.768854 4.812938 5.216306 4.527025 5.843373 5.967263 6.052808 6.026799 6.815490 6.575758 2.703161 3.836054 2.203469 4.612260 5.078338 3.740301 3.498080 1.095457 2.773557 4.159708 5.433392 5.243236 5.612866 5.054014 5.867135 4.787138 3.771960 3.202279 3.720269 4.322501 0.000000 5.676067 4.590427 4.302540 5.240899 6.221728 6.406484 6.170225 4.278271 7.079849 7.354972 5.543726 5.696078 4.895367 6.048309 6.577335 6.741211 6.763775 7.642877 7.005715 3.478716 4.462972 2.173407 4.660220 5.907856 4.529555 2.795624 1.097216 2.631267 3.667138 5.491529 5.237177 6.312002 6.170988 6.624810 5.431425 4.928187 3.781355 2.494559 3.698245 1.768463 0.000000 5.199976 3.945237 3.852559 5.109074 6.128219 6.167346 5.608263 3.331800 7.112012 7.165520 5.621028 5.572861 4.631300 6.143105 6.227293 6.995220 7.196122 7.723676 7.385573 2.818684 3.272163 2.223554 3.620927 4.751877 2.926948 2.778025 1.092654 3.461388 2.902579 4.254091 4.468661 5.384857 5.032452 5.296386 3.767678 3.389123 2.054576 2.947096 3.832828 1.769778 1.763594 0.000000 5.434915 4.532194 3.346674 3.271618 4.443013 5.388783 6.396133 5.010922 4.889025 6.333416 2.649124 2.782856 2.516386 2.745636 3.876330 3.539537 3.762012 4.553079 3.491661 2.936918 4.268206 2.194727 4.431754 5.086630 5.394276 2.780313 3.459333 1.093354 4.152894 5.529279 4.203771 4.832943 5.376065 6.072809 6.291820 5.762927 5.367921 3.196571 2.444759 3.782961 3.661683 4.354071 0.000000 5.923581 4.987684 4.159601 4.467792 5.505247 6.144377 6.706076 5.191498 6.081495 7.064642 4.233364 4.466784 3.974106 4.484078 5.529981 5.130403 5.115376 6.170320 5.142442 3.576748 4.914145 2.173019 4.993661 6.082116 5.655904 2.723887 2.700524 1.098026 4.209696 6.041497 5.072876 6.078742 6.376701 6.991705 6.594080 6.061775 5.281831 2.549801 2.900619 3.126239 2.385567 3.684216 1.772198 0.000000 4.279726 3.534576 2.782716 2.946014 3.813839 4.392954 5.113508 3.983867 4.446014 5.293015 3.070998 3.772951 3.492262 4.116141 4.763227 4.003904 3.857870 4.969108 4.355595 2.864801 4.456374 2.188584 5.059505 5.375750 5.178180 3.474764 2.718219 1.094202 4.745013 6.121662 5.164680 5.419982 5.385081 6.398061 6.223699 5.286826 5.016821 3.773328 3.665258 2.561927 2.950070 3.767754 1.762117 1.774494 0.000000 7.782040 6.400705 5.579075 6.440982 7.812151 8.395319 8.481725 6.116679 8.568707 9.481306 6.192813 5.268554 4.230719 5.382899 5.719813 7.458346 8.087636 8.108226 7.396018 4.005790 3.514401 3.515788 2.157958 4.663798 4.098498 2.156942 4.145393 4.654726 1.095824 2.463666 2.474365 4.787840 5.605908 4.850311 4.232765 5.153862 3.857868 2.474031 2.458839 5.158613 4.422802 3.826969 4.791625 4.818826 5.601711 0.000000 6.683318 5.297415 4.799957 5.939505 7.198356 7.515810 7.233449 4.794896 8.098326 8.584296 6.073584 5.460490 4.369608 5.860951 5.945915 7.467930 7.958842 8.120539 7.642143 3.282382 2.848099 2.873558 2.167465 4.279895 2.861304 2.169869 2.927706 4.305050 1.097121 2.521918 3.060820 4.765145 5.008771 4.518607 3.170401 3.862487 2.294875 2.512591 3.060495 3.865271 3.374810 2.289538 4.792346 4.538570 5.032737 1.751020 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5394496 0.3134751 0.2844189</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.880845"
                                 y3="0.961215"
                                 z3="0.347897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.509688"
                                 y3="0.921633"
                                 z3="0.38818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.309053"
                                 y3="2.048375"
                                 z3="0.178579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.662123"
                                 y3="3.280313"
                                 z3="-0.092116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.740579"
                                 y3="3.320659"
                                 z3="-0.09508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="10">O|O|O|O|O|V|V|V|V|V</array>
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="614">1.10436 0.88471 0.23460 0.23092 0.17662 0.74872 0.52601 0.51858 0.44646 0.46024 0.18547 0.22530 0.38350 0.11939 0.12136 0.07019 0.04505 0.00404 0.00922 0.00602 0.01773 0.02122 1.10444 0.88463 0.23616 0.22818 0.17077 0.75332 0.52547 0.51647 0.43151 0.45471 0.20548 0.24754 0.37892 -0.42024 0.15703 0.01484 -0.03456 0.00403 0.01133 0.00544 0.01980 0.02071 1.10440 0.88459 0.24164 0.22143 0.17361 0.74494 0.55663 0.51019 0.43663 0.47173 0.18645 0.19121 0.37812 -0.22056 -0.23163 0.02024 -0.15365 0.00448 0.00798 0.00954 0.01606 0.01415 1.10455 0.88475 0.23339 0.21475 0.17218 0.75986 0.53029 0.50378 0.44199 0.38964 0.13910 0.09694 0.33195 -0.00864 0.06810 0.13303 0.01518 0.00735 0.01652 0.01550 0.02882 0.02917 1.10434 0.88472 0.23102 0.23114 0.18119 0.74714 0.51814 0.52027 0.45472 0.45294 0.17897 0.25802 0.40934 -0.15161 -0.10230 0.04108 0.01423 0.00407 0.00923 0.00524 0.01861 0.01761 1.10442 0.88467 0.23100 0.23744 0.16915 0.75473 0.52046 0.53108 0.43097 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0.01276 0.00456</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7147 1.6179 0.0779</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7704</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.8335 -102.7399 -125.7217</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8783 1.2962 -1.6317</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0685 12.0252 -10.9567 3.8783 1.2962 -1.6317</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-858.6342 -687.4852 -42.1808 -257.5337 -251.8737 -10.1182 -289.3381 -282.1956 -23.8424 4.2148</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7417.8076 -4836.0412 -1490.2523 -1550.3873 -149.7952 -1380.5805 -35.6235 -155.3891 34.7798 -2055.8756 -1498.7198 -1203.2440 17.1450 -43.4386 -546.8126</array>
                  </list>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">6 6 6 6 6 6 1 1 1 1 7 6 1 1 1 6 1 1 1 5 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000614438 0.001017640 -0.000273161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000229027 0.000849641 -0.000274336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002087939 -0.000227307 0.000068502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000970058 -0.000013155 0.000070263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048301 -0.000855842 0.000266608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000797644 0.000004130 0.000068318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000432810 0.000728186 -0.000150259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000608996 0.000905426 -0.000128833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000447845 -0.000925550 0.000014853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000853635 -0.000107426 0.000034095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001271641 -0.000503829 0.001144467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001037562 -0.000338961 -0.000326749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000395541 0.000703064 0.000090667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000549291 -0.000537151 0.000249722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000340807 -0.000319749 -0.000739051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000313226 0.000402740 -0.000791178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000553930 0.000290565 0.000541344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000427120 -0.000436346 -0.000130654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000429810 -0.000671287 0.000318911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000735016 -0.000337929 0.000034812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028755 -0.000015630 0.000016176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061236 0.000042382 0.000012458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000248726 0.000287710 -0.000236282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000121975 0.000582551 -0.000119194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066869 -0.000568335 -0.000246573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000202191 0.000235471 0.000286069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023164 -0.000617150 0.000234245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118077 0.000362054 0.000082027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000212657 -0.000278055 0.000016078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000528310 0.000094342 -0.000602040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000170119 -0.000763070 0.000047098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000086592 -0.000801460 -0.000003308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000590588 0.000048349 0.000047350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000173286 -0.000045688 -0.000613219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000287291 0.000409583 -0.000508176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000749470 0.000217192 -0.000103603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000307656 0.000609312 0.000545446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000531424 0.000100847 0.000568633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148810 -0.000735255 -0.000063077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000699424 0.000134355 -0.000074858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228295 0.000411883 0.000541885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000386479 0.000663311 -0.000434367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109554 -0.000765154 -0.000113002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000207802 -0.000034884 0.000608390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000514097 0.000072844 0.000030123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000764553 -0.000107825 -0.000011378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059453 0.000833459 0.000004755</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.002087939</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000496794</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-744.253760281</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT122599.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-04-16T01:45:13.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                           <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  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">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  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">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <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">18  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">19  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">20  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">21  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">22  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">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>
                           <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">24  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">25  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">26  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">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>
                           <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">28  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">29  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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">30  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>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">C C C C C C H H H H N C H H H C H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
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               <property>
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                     <module>
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                        <array dataType="xsd:integer" dictRef="x:serial" size="10">67 68 69 70 71 72 73 74 75 76</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.389E-9</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.7935425,9.0204543,-8.2269118,2.9795384,0.9216078,-1.2084984</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H28B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2995961 0.6475452 0.0258893</array>
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                        z3="0.22147597"/>
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                        id="a30"
                        x3="5.64623921"
                        y3="1.52649942"
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                        x3="5.24141293"
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                        x3="3.16472538"
                        y3="3.3984579"
                        z3="2.6634003"/>
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                        x3="1.95700739"
                        y3="2.12838351"
                        z3="2.88104105"/>
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                        x3="3.52089965"
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                        z3="3.70862861"/>
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                        x3="4.04765588"
                        y3="-0.16749129"
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                        x3="2.43667851"
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                        z3="-1.04257899"/>
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                        y3="-0.05023835"
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                        x3="3.90188585"
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                        x3="3.21403025"
                        y3="3.52377301"
                        z3="-2.1584287"/>
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                        x3="3.62137157"
                        y3="2.20771318"
                        z3="-3.26937572"/>
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                        x3="2.02721277"
                        y3="2.26569544"
                        z3="-2.49537794"/>
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                        id="a46"
                        x3="6.86323732"
                        y3="1.57767408"
                        z3="0.2359706"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.74582124"
                        y3="0.23223667"
                        z3="0.21715645"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.99959999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H28BN/c1-16(2)12-9-13-17(3,4)18(16)14-10-7-8-11-15(14)19(5)6/h7-8,10-11H,9,12-13H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,27,28,12,16,1,6,29,2,5,23,26,3,4,21,22,20,11/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:-.8808,.9612,.3479;.5097,.9216,.3882;1.3091,2.0484,.1786;.6621,3.2803,-.0921;-.7406,3.3207,-.0951;-1.5008,2.1762,.1131;-1.4605,.0591,.5054;.988,-.0356,.5711;-1.2593,4.255,-.2605;-2.583,2.2485,.0953;1.3966,4.4326,-.412;2.6374,4.7065,.2778;3.2956,3.835,.3094;3.1899,5.4749,-.2671;2.4847,5.0514,1.3108;.6716,5.6347,-.766;-.0406,5.4298,-1.5676;.1268,6.0808,.0816;1.3825,6.3747,-1.1369;2.8685,1.8032,.1988;3.6257,1.5396,1.5929;3.6509,1.6089,-1.1839;5.1265,1.8819,1.4758;3.0281,2.3202,2.7745;3.4773,.037,1.9454;5.1601,1.8948,-1.0446;3.4339,.1236,-1.5748;3.093,2.4534,-2.3398;5.7978,1.3268,.2215;5.6462,1.5265,2.3755;5.2414,2.9751,1.4724;3.1647,3.3985,2.6634;1.957,2.1284,2.881;3.5209,2.0243,3.7086;4.0477,-.1675,2.8593;2.4367,-.2259,2.149;3.8501,-.635,1.1711;5.6818,1.5201,-1.9353;5.308,2.9838,-1.0426;2.3699,-.1237,-1.6394;3.874,-.0502,-2.5636;3.9019,-.5775,-.8817;3.214,3.5238,-2.1584;3.6214,2.2077,-3.2694;2.0272,2.2657,-2.4954;6.8632,1.5777,.236;5.7458,.2322,.2172;</scalar>
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE3273</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Me_cycloMe2</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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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>
               </parameter>
               <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/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.880845"
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                        z3="0.347897">
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                  </atom>
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                        id="a2"
                        x3="0.509688"
                        y3="0.921633"
                        z3="0.38818">
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                     </property>
                  </atom>
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                        id="a3"
                        x3="1.309053"
                        y3="2.048375"
                        z3="0.178579">
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                     </property>
                  </atom>
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                        x3="0.662123"
                        y3="3.280313"
                        z3="-0.092116">
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                     </property>
                  </atom>
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                        id="a5"
                        x3="-0.740579"
                        y3="3.320659"
                        z3="-0.09508">
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                     </property>
                  </atom>
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                        id="a6"
                        x3="-1.500808"
                        y3="2.176203"
                        z3="0.113123">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.460543"
                        y3="0.059071"
                        z3="0.505398">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="0.988041"
                        y3="-0.035612"
                        z3="0.571097">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
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                        z3="-0.260496">
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                     </property>
                  </atom>
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                        id="a10"
                        x3="-2.583008"
                        y3="2.248533"
                        z3="0.095317">
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                  </atom>
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                        id="a11"
                        x3="1.396633"
                        y3="4.432563"
                        z3="-0.411998">
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                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a12"
                        x3="2.637365"
                        y3="4.706465"
                        z3="0.277814">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
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                        id="a13"
                        x3="3.295642"
                        y3="3.834981"
                        z3="0.30942">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
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                        id="a14"
                        x3="3.189856"
                        y3="5.474886"
                        z3="-0.267052">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a15"
                        x3="2.484689"
                        y3="5.051384"
                        z3="1.31079">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a16"
                        x3="0.671559"
                        y3="5.634661"
                        z3="-0.766037">
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                  </atom>
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                        id="a17"
                        x3="-0.040555"
                        y3="5.429769"
                        z3="-1.567591">
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                        id="a18"
                        x3="0.1268"
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                        z3="0.08161">
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                        id="a19"
                        x3="1.382522"
                        y3="6.374714"
                        z3="-1.136895">
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                        id="a20"
                        x3="2.868531"
                        y3="1.803203"
                        z3="0.198839">
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                        id="a21"
                        x3="3.62567"
                        y3="1.539572"
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                  </atom>
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                        id="a22"
                        x3="3.650943"
                        y3="1.60889"
                        z3="-1.183942">
                     <property dictRef="g:atomicType">
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                        id="a23"
                        x3="5.126531"
                        y3="1.881853"
                        z3="1.475818">
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                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="3.028107"
                        y3="2.320163"
                        z3="2.774478">
                     <property dictRef="g:atomicType">
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                  <atom elementType="C"
                        id="a25"
                        x3="3.477311"
                        y3="0.037047"
                        z3="1.945429">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
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                        id="a26"
                        x3="5.160145"
                        y3="1.894803"
                        z3="-1.044565">
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                  </atom>
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                        id="a27"
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                        y3="0.123589"
                        z3="-1.574757">
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                        id="a28"
                        x3="3.092998"
                        y3="2.453414"
                        z3="-2.339799">
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                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <formula concise="C17H28BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.99959999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H28BN/c1-16(2)12-9-13-17(3,4)18(16)14-10-7-8-11-15(14)19(5)6/h7-8,10-11H,9,12-13H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,27,28,12,16,1,6,29,2,5,23,26,3,4,21,22,20,11/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:-.8808,.9612,.3479;.5097,.9216,.3882;1.3091,2.0484,.1786;.6621,3.2803,-.0921;-.7406,3.3207,-.0951;-1.5008,2.1762,.1131;-1.4605,.0591,.5054;.988,-.0356,.5711;-1.2593,4.255,-.2605;-2.583,2.2485,.0953;1.3966,4.4326,-.412;2.6374,4.7065,.2778;3.2956,3.835,.3094;3.1899,5.4749,-.2671;2.4847,5.0514,1.3108;.6716,5.6347,-.766;-.0406,5.4298,-1.5676;.1268,6.0808,.0816;1.3825,6.3747,-1.1369;2.8685,1.8032,.1988;3.6257,1.5396,1.5929;3.6509,1.6089,-1.1839;5.1265,1.8819,1.4758;3.0281,2.3202,2.7745;3.4773,.037,1.9454;5.1601,1.8948,-1.0446;3.4339,.1236,-1.5748;3.093,2.4534,-2.3398;5.7978,1.3268,.2215;5.6462,1.5265,2.3755;5.2414,2.9751,1.4724;3.1647,3.3985,2.6634;1.957,2.1284,2.881;3.5209,2.0243,3.7086;4.0477,-.1675,2.8593;2.4367,-.2259,2.149;3.8501,-.635,1.1711;5.6818,1.5201,-1.9353;5.308,2.9838,-1.0426;2.3699,-.1237,-1.6394;3.874,-.0502,-2.5636;3.9019,-.5775,-.8817;3.214,3.5238,-2.1584;3.6214,2.2077,-3.2694;2.0272,2.2657,-2.4954;6.8632,1.5777,.236;5.7458,.2322,.2172;</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">Me_cycloMe2</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 29 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3917 1.3841 1.0838 1.3973 1.0856 1.4176 1.5788 1.4033 1.4034 1.3896 1.0814 1.0848 1.4458 1.4478 1.0926 1.0921 1.0997 1.0916 1.102 1.0912 1.6082 1.6006 1.5438 1.537 1.5504 1.5424 1.5511 1.5364 1.5271 1.0981 1.0993 1.0926 1.0933 1.0968 1.0965 1.0925 1.091 1.5271 1.0981 1.099 1.0943 1.0962 1.0913 1.0923 1.0971 1.0933 1.0947 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 21 21 21 35 35 36 22 22 22 29 29 38 22 22 22 40 40 41 22 22 22 43 43 44 23 23 23 26 26 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 29 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 26 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">118.5179 120.4331 121.0472 122.9787 118.0482 118.9608 117.927 115.9725 126.0298 118.788 121.212 119.939 121.5237 120.3071 118.1692 120.22 120.543 119.236 119.7323 118.381 112.9022 112.3167 109.2334 112.8582 105.7157 107.8571 108.5544 110.5135 113.3064 108.6581 108.562 107.6249 107.9948 120.1083 119.3807 119.9241 110.8301 113.584 108.1139 108.8849 108.9732 106.2712 112.1936 105.3977 113.9338 109.7057 108.7496 106.6181 114.1451 109.0394 108.8035 110.3223 108.2397 105.9573 111.9903 111.5129 110.0639 107.7896 107.2533 108.0493 108.693 111.5173 113.7616 107.1757 107.3889 108.0261 114.4906 109.164 108.3934 110.3156 108.1116 106.0 111.55 108.8415 113.2759 107.5312 108.0177 107.3909 111.9294 109.8424 111.5112 107.8644 107.4503 108.0866 111.237 109.4905 110.2091 109.3984 110.3927 105.9701</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 22 22 22 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 29 38 39 29 38 39 29 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 26 46 47 26 46 47 26 46 47 23 46 47 23 46 47 23 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-1.1834 -179.8934 179.296 0.5859 0.8952 -178.7291 -179.5872 0.7885 -0.2793 -177.4053 178.4195 1.2935 1.9903 -175.1671 178.7951 1.6377 -74.1374 97.0744 109.0028 -79.7854 -2.3184 177.6169 174.8761 -5.1887 -39.2494 175.8704 143.6255 -1.2547 0.8538 -179.517 -179.0828 0.5464 48.2923 165.2488 -73.8997 -165.0373 -48.0809 72.7707 -53.1012 68.9898 -170.9769 159.7392 -78.1698 41.8635 -157.4094 -34.4558 83.2199 31.4268 154.3804 -87.944 159.0734 -81.5807 34.9566 -29.6984 89.6475 -153.8152 -46.1395 -170.0101 74.8562 -171.7715 64.3579 -50.7759 72.7136 -51.157 -166.2907 -66.3523 54.5347 174.4368 57.6634 178.5503 -61.5476 174.909 -64.2041 55.698 176.1973 -65.8658 56.6148 55.66 173.5968 -63.9225 -61.5267 56.4102 178.8908 42.268 166.4768 -78.4938 -74.5218 49.687 164.7164 169.2222 -66.569 48.4604 56.5431 175.0302 -65.591 177.528 -63.985 55.3939 -64.8778 53.6092 172.9881 64.8948 -175.3137 -55.5129 -61.0563 58.7352 178.5361 -179.28 -59.4886 60.3123 61.2774 -177.6892 -61.5029 -175.5446 -54.5112 61.6751 -60.0307 61.0027 177.1891 -58.8579 -179.9453 63.8166 177.5483 56.4609 -59.7772 62.0596 -59.0278 -175.2659</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">0.00139 0.00176 0.00226 0.00311 0.00367 0.00422 0.00479 0.00628 0.00707 0.00786 0.01024 0.01236 0.01608 0.01774 0.01847 0.01975 0.02132 0.02247 0.02480 0.02559 0.02669 0.02796 0.02957 0.03273 0.03877 0.03901 0.03947 0.04313 0.04429 0.04487 0.04543 0.04591 0.04621 0.04684 0.04730 0.04930 0.05064 0.05384 0.05543 0.05646 0.05914 0.06253 0.06281 0.06364 0.06509 0.06669 0.07144 0.07470 0.08099 0.08663 0.08808 0.10535 0.11039 0.11501 0.11632 0.11753 0.12051 0.12109 0.12198 0.12271 0.12512 0.12823 0.12981 0.13282 0.13999 0.14228 0.14391 0.14703 0.15055 0.15139 0.15407 0.15636 0.15838 0.16464 0.16875 0.16978 0.17323 0.17510 0.18188 0.18754 0.18897 0.19239 0.19821 0.20722 0.20858 0.22062 0.24521 0.24644 0.26630 0.26972 0.27000 0.27096 0.27479 0.27982 0.28552 0.29489 0.31023 0.31331 0.31783 0.32117 0.32284 0.32311 0.32903 0.32979 0.33045 0.33062 0.33090 0.33240 0.33292 0.33714 0.33852 0.33858 0.33956 0.33997 0.34104 0.34175 0.34380 0.34539 0.34583 0.34622 0.34980 0.35431 0.35916 0.36135 0.36296 0.36588 0.37166 0.38187 0.40057 0.40107 0.46299 0.47462 0.50247 0.53513 0.68877</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 72.30 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">0.00015827 0.00000002</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000006 0.000002 0.000969 0.000158</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.362711e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 29 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3917 1.3841 1.0838 1.3973 1.0856 1.4176 1.5788 1.4033 1.4034 1.3896 1.0814 1.0848 1.4458 1.4478 1.0926 1.0921 1.0997 1.0916 1.102 1.0912 1.6082 1.6006 1.5438 1.537 1.5504 1.5424 1.5511 1.5364 1.5271 1.0981 1.0993 1.0926 1.0933 1.0968 1.0965 1.0925 1.091 1.5271 1.0981 1.099 1.0943 1.0962 1.0913 1.0923 1.0971 1.0933 1.0947 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 21 21 21 35 35 36 22 22 22 29 29 38 22 22 22 40 40 41 22 22 22 43 43 44 23 23 23 26 26 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 29 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 26 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">118.5179 120.4331 121.0472 122.9787 118.0482 118.9608 117.927 115.9725 126.0298 118.788 121.212 119.939 121.5237 120.3071 118.1692 120.22 120.543 119.236 119.7323 118.381 112.9022 112.3167 109.2334 112.8582 105.7157 107.8571 108.5544 110.5135 113.3064 108.6581 108.562 107.6249 107.9948 120.1083 119.3807 119.9241 110.8301 113.584 108.1139 108.8849 108.9732 106.2712 112.1936 105.3977 113.9338 109.7057 108.7496 106.6181 114.1451 109.0394 108.8035 110.3223 108.2397 105.9573 111.9903 111.5129 110.0639 107.7896 107.2533 108.0493 108.693 111.5173 113.7616 107.1757 107.3889 108.0261 114.4906 109.164 108.3934 110.3156 108.1116 106.0 111.55 108.8415 113.2759 107.5312 108.0177 107.3909 111.9294 109.8424 111.5112 107.8644 107.4503 108.0866 111.237 109.4905 110.2091 109.3984 110.3927 105.9701</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 22 22 22 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 29 38 39 29 38 39 29 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 26 46 47 26 46 47 26 46 47 23 46 47 23 46 47 23 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-1.1834 -179.8934 179.296 0.5859 0.8952 -178.7291 -179.5872 0.7885 -0.2793 -177.4053 178.4195 1.2935 1.9903 -175.1671 178.7951 1.6377 -74.1374 97.0744 109.0028 -79.7854 -2.3184 177.6169 174.8761 -5.1887 -39.2494 175.8704 143.6255 -1.2547 0.8538 -179.517 -179.0828 0.5464 48.2923 165.2488 -73.8997 -165.0373 -48.0809 72.7707 -53.1012 68.9898 -170.9769 159.7392 -78.1698 41.8635 -157.4094 -34.4558 83.2199 31.4268 154.3804 -87.944 159.0734 -81.5807 34.9566 -29.6984 89.6475 -153.8152 -46.1395 -170.0101 74.8562 -171.7715 64.3579 -50.7759 72.7136 -51.157 -166.2907 -66.3523 54.5347 174.4368 57.6634 178.5503 -61.5476 174.909 -64.2041 55.698 176.1973 -65.8658 56.6148 55.66 173.5968 -63.9225 -61.5267 56.4102 178.8908 42.268 166.4768 -78.4938 -74.5218 49.687 164.7164 169.2222 -66.569 48.4604 56.5431 175.0302 -65.591 177.528 -63.985 55.3939 -64.8778 53.6092 172.9881 64.8948 -175.3137 -55.5129 -61.0563 58.7352 178.5361 -179.28 -59.4886 60.3123 61.2774 -177.6892 -61.5029 -175.5446 -54.5112 61.6751 -60.0307 61.0027 177.1891 -58.8579 -179.9453 63.8166 177.5483 56.4609 -59.7772 62.0596 -59.0278</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.391680 0.000000 2.450763 1.397307 0.000000 2.820031 2.411907 1.417557 0.000000 2.404761 2.748097 2.427878 1.403285 0.000000 1.384077 2.385728 2.813529 2.437099 1.389631 0.000000 1.083845 2.153964 3.425610 3.903733 3.393652 2.153543 0.000000 2.129840 1.085632 2.144789 3.397269 3.833598 3.360988 2.451294 0.000000 3.370795 3.829003 3.414419 2.161049 1.081378 2.125853 4.269985 4.914389 0.000000 2.149033 3.378047 3.898094 3.410363 2.140152 1.084760 2.494361 4.265686 2.429957 0.000000 4.220734 3.708583 2.457805 1.403392 2.429906 3.709727 5.304007 4.593257 2.666154 4.567811 0.000000 5.139028 4.343287 2.973164 2.464212 3.670152 4.853228 6.200235 5.029272 3.959480 5.772957 1.445780 0.000000 5.069819 4.031792 2.674999 2.721087 4.088916 5.078978 6.075953 4.513867 4.609615 6.092716 2.117495 1.092617 0.000000 6.109172 5.323978 3.934079 3.352042 4.485375 5.747013 7.180107 5.993002 4.613355 6.623188 2.079205 1.092060 1.741493 0.000000 5.383630 4.669763 3.417907 2.902859 3.921000 5.058188 6.413790 5.353936 4.137696 5.917340 2.129508 1.099691 1.772011 1.779382 0.000000 5.048950 4.855003 3.762997 2.448920 2.792655 4.177682 6.103245 5.834388 2.426362 4.774934 1.447797 2.411549 3.358760 2.572223 2.817955 0.000000 4.933878 4.944806 4.037868 2.700174 2.665834 3.942440 5.929422 5.958388 2.138673 4.398818 2.096503 3.331658 4.146894 3.482669 3.847741 1.091592 0.000000 5.224623 5.182459 4.203309 2.856507 2.898637 4.230389 6.241859 6.196142 2.317751 4.693584 2.138434 2.868851 3.890667 3.141821 2.851365 1.101968 1.780940 0.000000 6.052554 5.729205 4.522508 3.344526 3.862666 5.244390 7.118110 6.645685 3.498639 5.853986 2.073072 2.521723 3.493150 2.198357 2.992848 1.091184 1.761694 1.774250 0.000000 3.845645 2.525304 1.578763 2.671095 3.926161 4.386069 4.677270 2.656325 4.822973 5.470678 3.074596 2.913521 2.079129 3.715045 3.454628 4.520812 4.973433 5.082215 4.989100 0.000000 4.710974 3.397440 2.761515 3.827813 5.008569 5.373629 5.407787 3.237657 5.888242 6.425974 4.166259 3.568679 2.650510 4.374487 3.703277 5.573260 6.209967 5.928673 5.988507 1.608177 0.000000 4.827330 3.579298 2.744824 3.594271 4.837483 5.342730 5.602062 3.588258 5.653749 6.395920 3.694717 3.571979 2.704043 3.999901 4.408469 5.025754 5.326674 5.832618 5.278354 1.600627 2.777846 0.000000 6.181291 4.839444 4.035306 4.934071 6.241864 6.772386 6.903173 4.649978 7.030303 7.840742 4.897153 3.950898 2.920162 4.438265 4.129466 6.241495 6.967699 6.676265 6.405441 2.595270 1.543844 3.053882 0.000000 4.797389 3.740687 3.125333 3.838898 4.841317 5.254960 5.514457 3.816600 5.597884 6.218331 4.156629 3.475694 2.905643 4.385127 3.145990 5.392074 6.159537 5.460011 5.869086 2.631849 1.537035 4.069757 2.506396 0.000000 4.732835 3.466166 3.445075 4.753489 5.721572 5.719704 5.143596 2.844387 6.715089 6.711263 5.404372 5.028907 4.139303 5.877737 5.150887 6.823311 7.334722 7.157306 7.352203 2.557440 1.550436 3.506252 2.518684 2.470167 0.000000 6.269298 4.962516 4.043584 4.801979 6.144358 6.766663 7.043139 4.872712 6.884350 7.834594 4.583054 4.002317 3.012297 4.159754 4.761278 5.849061 6.310057 6.642713 5.860764 2.608819 3.071994 1.542356 2.520641 4.394498 3.901699 0.000000 4.797431 3.611244 3.360656 4.454879 5.462333 5.604786 5.318543 3.257656 6.389193 6.596049 4.906095 5.006920 4.164573 5.514166 5.788831 6.217438 6.342517 7.012078 6.593670 2.507269 3.475050 1.551115 3.906719 4.889321 3.521517 2.529462 0.000000 5.024121 4.057304 3.112675 3.412476 4.526278 5.215048 5.879010 4.370287 5.148932 6.179709 3.242083 3.483638 2.994688 3.665372 4.521758 4.296559 4.390233 5.274436 4.444018 2.630179 4.072488 1.536401 4.361293 5.116424 4.934542 2.502554 2.475802 0.000000 6.689833 5.306225 4.546572 5.503608 6.842956 7.348663 7.373684 5.011200 7.655647 8.432282 5.423772 4.627489 3.543938 4.924090 5.102532 6.768396 7.356730 7.401390 6.842608 2.967838 2.577648 2.581425 1.527108 3.895609 3.165456 1.527119 3.203451 3.891700 0.000000 6.858095 5.540702 4.889776 5.831493 7.079133 7.524670 7.493791 5.234004 7.879038 8.569772 5.854433 4.854452 3.888830 5.348509 4.853223 7.175902 7.944995 7.514517 7.349915 3.539773 2.166856 4.081358 1.098073 2.764728 2.666019 3.473996 4.739928 5.441698 2.168545 0.000000 6.542352 5.270823 4.242204 4.848792 6.193598 6.924122 7.372560 5.288481 6.848362 7.977836 4.522993 3.347490 2.424445 3.671982 3.454928 5.741723 6.570091 6.143210 5.766868 2.936994 2.164703 3.384136 1.099289 2.650108 3.459488 2.740227 4.547910 4.406903 2.142746 1.754399 0.000000 5.260071 4.284917 3.382392 3.724225 4.781911 5.455733 6.099310 4.572584 5.371653 6.399517 3.695077 2.771284 2.397690 3.591620 2.241466 4.793488 5.683426 4.805179 5.145541 2.950701 2.194048 4.270949 2.749386 1.092576 3.451416 4.471206 5.362760 5.092176 4.145821 3.121704 2.431113 0.000000 3.979009 3.124954 2.780206 3.441415 4.189963 4.429464 4.648159 3.310229 4.973550 5.327892 4.058000 3.726417 3.364172 4.757045 3.359772 5.219918 5.888950 5.177672 5.874110 2.851461 2.188694 4.434341 3.475818 1.093339 2.749615 5.071985 5.104369 5.352877 4.739988 3.772040 3.672672 1.766080 0.000000 5.639158 4.616138 4.165824 4.918917 5.857376 6.178048 6.240010 4.528009 6.601506 7.096758 5.224138 4.443527 3.857952 5.274648 3.998296 6.416838 7.219378 6.413290 6.854016 3.576746 2.173058 4.911899 2.753870 1.096811 2.657084 5.029588 5.615565 6.078708 4.222683 2.557772 2.977386 1.762830 1.772424 0.000000 5.645442 4.450799 4.426740 5.662136 6.619855 6.619637 5.994349 3.822865 7.579889 7.579065 6.236145 5.692820 4.804890 6.507383 5.663680 7.629269 8.224339 7.882253 8.116193 3.514510 2.166964 4.433999 2.697718 2.689813 1.096451 4.553076 4.485740 5.900057 3.500537 2.378888 3.636535 3.678847 3.105210 2.408946 0.000000 3.957164 2.851416 3.213477 4.523852 5.263934 5.041697 4.239209 2.150456 6.288419 5.961350 5.416805 5.279203 4.540125 6.237283 5.343674 6.779336 7.206692 7.027422 7.448262 2.847259 2.199971 3.993659 3.482984 2.687677 1.092475 4.702494 3.870762 5.268652 4.174122 3.663820 4.309402 3.732404 2.511728 2.944782 1.761579 0.000000 5.060395 3.767569 3.826579 5.204695 6.190724 6.136338 5.397034 2.985089 7.215783 7.131425 5.848606 5.549790 4.585940 6.311513 5.849701 7.291409 7.708403 7.755813 7.781534 2.802456 2.226455 3.259013 2.838434 3.461137 1.090952 3.609086 2.878997 4.736905 2.923019 3.057560 3.880663 4.354940 3.760848 3.690447 1.762767 1.766721 0.000000 6.970905 5.701521 4.885523 5.629624 6.919190 7.497746 7.687948 5.543785 7.646109 8.541714 5.400497 4.931448 4.011363 4.963162 5.764404 6.587799 6.940164 7.464981 6.533629 3.542466 4.083660 2.167199 3.474881 5.464797 4.703102 1.098131 2.670811 2.781465 2.168512 4.310916 3.731401 5.568816 6.118907 6.064443 5.339103 5.500962 4.201130 0.000000 6.657826 5.415149 4.284647 4.751414 6.131650 6.953300 7.534193 5.512098 6.734792 8.006509 4.218500 3.441451 2.569475 3.360614 4.217184 5.347954 5.904743 6.140095 5.188159 2.980966 3.444132 2.157856 2.754913 4.495383 4.578548 1.098990 3.460689 2.621170 2.140871 3.731113 2.515886 4.301170 5.230296 5.166085 5.171410 5.360323 4.485743 1.754699 0.000000 3.961539 2.943498 3.024610 4.110693 4.891173 4.831492 4.393857 2.608371 5.851937 5.759177 4.817999 5.203602 4.508414 5.822329 5.958020 6.066766 6.054448 6.818309 6.592159 2.709347 3.845926 2.202326 4.617960 5.088004 3.755404 3.494771 1.094254 2.766734 4.161370 5.438428 5.247025 5.617041 5.067205 5.877074 4.801509 3.790329 3.217368 3.709190 4.318002 0.000000 5.666420 4.579967 4.301472 5.245657 6.225013 6.403931 6.155318 4.260903 7.084469 7.351665 5.555378 5.677073 4.866594 6.022394 6.554976 6.767930 6.807800 7.656929 7.037252 3.475245 4.457126 2.169321 4.649611 5.901657 4.527301 2.782969 1.096229 2.632167 3.654315 5.479203 5.226102 6.302241 6.169722 6.615858 5.426917 4.930031 3.780331 2.475680 3.684488 1.766856 0.000000 5.172424 3.920063 3.839543 5.099229 6.112838 6.145043 5.575375 3.300705 7.097630 7.141062 5.621170 5.555504 4.610440 6.125033 6.204803 7.002803 7.218070 7.714429 7.399022 2.811233 3.268312 2.221400 3.620205 4.746294 2.924107 2.778849 1.091279 3.459314 2.904775 4.251890 4.467332 5.377648 5.026161 5.290132 3.766145 3.384556 2.054262 2.945868 3.832225 1.768332 1.762875 0.000000 5.442093 4.535396 3.356686 3.292590 4.465154 5.404220 6.399357 5.007451 4.913996 6.349115 2.679338 2.768859 2.488732 2.717486 3.860183 3.585912 3.817621 4.592090 3.539183 2.938782 4.263701 2.192554 4.422817 5.081025 5.391496 2.771569 3.456916 1.092343 4.143247 5.519155 4.194554 4.823709 5.378055 6.063401 6.284704 5.763525 5.365269 3.186581 2.433436 3.779659 3.656948 4.350133 0.000000 5.908331 4.971347 4.154587 4.472427 5.508304 6.138323 6.685165 5.168769 6.088141 7.058126 4.250180 4.449110 3.944855 4.458090 5.509667 5.168372 5.165987 6.200173 5.188816 3.571961 4.907992 2.169907 4.988843 6.073943 5.650375 2.723145 2.692665 1.097115 4.207004 6.035606 5.069316 6.068297 6.372129 6.981136 6.586609 6.056781 5.277458 2.549104 2.899276 3.107792 2.379129 3.679296 1.769786 0.000000 4.271145 3.524811 2.777234 2.944246 3.812486 4.388532 5.102772 3.972300 4.444437 5.288301 3.071387 3.744360 3.455208 4.076282 4.738804 4.022231 3.892019 4.980730 4.375515 2.860161 4.449329 2.188094 5.052080 5.364340 5.175947 3.472417 2.723044 1.093316 4.741321 6.113021 5.155356 5.402784 5.378630 6.385848 6.218896 5.286382 5.018006 3.771678 3.659259 2.561109 2.962897 3.768579 1.762053 1.773070 0.000000 7.769386 6.389143 5.574389 6.438979 7.808048 8.386333 8.465463 6.101880 8.566785 9.471081 6.201130 5.258239 4.222388 5.379129 5.691536 7.469943 8.108873 8.104432 7.411787 4.001239 3.510643 3.512259 2.155434 4.658705 4.093931 2.154267 4.141662 4.649324 1.094676 2.461951 2.472234 4.784000 5.600962 4.840463 4.225484 5.148492 3.853501 2.472544 2.455702 5.157659 4.407203 3.829290 4.778824 4.816025 5.596496 0.000000 6.667924 5.284090 4.794242 5.935521 7.190913 7.503564 7.214205 4.778440 8.092103 8.570280 6.078981 5.448385 4.357942 5.852588 5.920743 7.476697 7.980089 8.111584 7.655185 3.278272 2.845505 2.871719 2.165406 4.276132 2.858525 2.167738 2.927060 4.302223 1.095801 2.518610 3.058346 4.761420 5.004674 4.511350 3.166106 3.859048 2.292581 2.509129 3.057718 3.869124 3.363967 2.294161 4.784097 4.535604 5.031982 1.749050 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5406566 0.3136770 0.2850760</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">-744.253760281</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=11111111111111111111111111111111111111111111111</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   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  0 Test12= 3.83D-14 1.00D-09 XBig12= 1.09D+02 3.60D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   141 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  1 Test12= 3.83D-14 1.00D-09 XBig12= 9.47D+00 3.27D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  2 Test12= 3.83D-14 1.00D-09 XBig12= 1.97D-01 6.02D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  3 Test12= 3.83D-14 1.00D-09 XBig12= 1.75D-03 5.03D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  4 Test12= 3.83D-14 1.00D-09 XBig12= 1.50D-05 3.12D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  5 Test12= 3.83D-14 1.00D-09 XBig12= 9.82D-08 2.12D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">137 vectors produced by pass  6 Test12= 3.83D-14 1.00D-09 XBig12= 6.14D-10 1.69D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">39 vectors produced by pass  7 Test12= 3.83D-14 1.00D-09 XBig12= 3.46D-12 1.32D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 3.83D-14 1.00D-09 XBig12= 1.86D-14 1.02D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1025 with   144 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      250.19 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">67 68 69 70 71 72 73 74 75 76</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">-0.365673 -0.353795 -0.350092 -0.315336 -0.268383 0.037885 0.041011 0.046117 0.048775 0.049871</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.284077 1.283278 1.462677 1.210767 1.492322 0.187669 0.780205 0.138095 0.340279 0.274288</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.406445307712D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT548235.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-04-16T04:08:16.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">13  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">14  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">15  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">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  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">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  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">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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0.27391 0.47591 0.06626 -0.01213 0.00593 0.00544 0.00976 0.27434 0.47741 0.06379 -0.01399 0.00443 0.01230 0.00437 0.27371 0.48145 0.08790 0.03358 0.00509 0.01285 0.00490 0.27193 0.47293 0.04357 -0.05120 0.01272 0.00499 0.00469 0.27187 0.48016 0.05803 -0.02296 0.00628 0.00531 0.01023 0.27111 0.47655 0.05303 -0.00702 0.00703 0.00458 0.01036 0.27274 0.47402 0.06292 0.00697 0.01247 0.00490 0.00532 0.27374 0.47905 0.06315 0.00905 0.00606 0.00762 0.00948 0.27380 0.47705 0.06408 -0.01380 0.00598 0.00552 0.00965 0.27429 0.47735 0.06355 -0.01619 0.00446 0.01224 0.00433 0.27173 0.47233 0.03865 -0.03047 0.01264 0.00483 0.00490 0.27093 0.47693 0.05078 -0.00995 0.00610 0.00456 0.01133 0.27376 0.47927 0.06548 0.00456 0.00663 0.00789 0.00857 0.27349 0.47564 0.06097 0.00143 0.00505 0.01271 0.00499 0.27209 0.48036 0.05954 -0.01977 0.00653 0.00507 0.01012 0.27224 0.47363 0.05071 -0.04582 0.01264 0.00489 0.00472 0.27366 0.48473 0.03506 -0.03882 0.01214 0.00516 0.00455 0.27441 0.48018 0.06076 0.01720 0.00480 0.01276 0.00458</matrix>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">C C C C C C H H H H N C H H H C H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.530788 0.086533 0.439794 -0.085378 -0.037122 -0.596126 0.223352 0.225225 0.195996 0.211170 0.282691 -0.467224 0.024895 0.205402 0.216179 -0.310634 0.158611 0.173510 0.173857 -0.819846 -0.115181 -0.232158 -0.174537 -0.389226 -0.506348 -0.146525 -0.497233 -0.353882 -0.609997 0.174923 0.177360 0.100529 0.240372 0.191081 0.184354 0.160657 0.151857 0.177720 0.179957 0.225395 0.189318 0.153837 0.165714 0.186075 0.226993 0.223531 0.145320</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 11 12 16 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C C N C C B C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.307437 0.311758 0.439794 -0.085378 0.158874 -0.384956 0.282691 -0.020749 0.195344 -0.819846 -0.115181 -0.232158 0.177746 0.142756 -0.009480 0.211152 0.071317 0.224899 -0.241146</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">278.999 -1.864 258.637 1.519 -11.056 212.923</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">253.682 4.941 255.601 0.282 -9.551 206.159</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.3983 -6.3398 -0.0007 -0.0004 -0.0003 8.1630 44.6824 56.6742 64.3213</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="135">44.6423 56.6481 64.3142 107.3093 121.7454 133.8687 135.1993 172.7828 188.3282 199.5532 222.3801 241.8881 245.0718 253.1213 264.5218 272.3280 281.3916 297.7618 308.5413 323.1904 328.2060 346.5290 366.2459 383.3707 421.6335 430.2418 450.6786 462.1073 482.8018 514.5617 539.8018 563.3758 568.5457 575.5398 654.0918 707.1924 746.3781 753.4942 779.3562 797.3565 800.3344 874.2735 881.6930 886.5148 924.0167 931.0663 949.2422 956.9733 964.4709 971.8746 980.4816 990.9708 997.4956 1004.0134 1014.7968 1033.4828 1055.9214 1086.1161 1087.6176 1090.1128 1092.4721 1118.4526 1127.6112 1160.8064 1173.7197 1189.0123 1192.9197 1195.1792 1210.8267 1213.7755 1219.3036 1238.9372 1263.1925 1284.1974 1303.4792 1318.6411 1325.4468 1344.7657 1368.4962 1379.9537 1382.0776 1390.2929 1393.2635 1402.6137 1420.0278 1426.7590 1456.8834 1468.6117 1473.3271 1478.7734 1483.6405 1486.7865 1489.7802 1493.8193 1496.6491 1498.5241 1502.8004 1506.0702 1507.4579 1509.4821 1514.8216 1518.2059 1524.1671 1529.8575 1539.4343 1634.9486 1661.5053 2972.4855 2992.7449 3003.2119 3005.7894 3022.8715 3025.9752 3027.9010 3033.4847 3035.9747 3043.1103 3055.1474 3083.1835 3088.6699 3092.2274 3096.4708 3098.1647 3098.9399 3108.2094 3120.4812 3127.1492 3127.8148 3130.2973 3137.0327 3148.3413 3178.1716 3188.0304 3208.1721 3228.9387</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">3.0192 3.0870 3.5494 3.2253 2.6801 2.4600 2.7402 1.4421 2.6727 2.1493 1.8403 1.6969 2.3055 1.5551 1.3569 1.2899 1.2928 2.2152 2.3051 1.8163 1.9503 2.2522 2.4732 2.3718 2.0521 2.3435 2.7116 3.1347 3.2075 2.7640 3.2187 3.5382 2.1473 3.2037 5.0600 5.9822 2.1293 3.3414 1.8807 2.8864 3.0116 1.4605 1.5371 2.3690 2.9762 2.0505 1.8137 2.0726 1.3815 1.5172 1.5072 2.9354 1.6543 1.3011 1.3831 1.4325 1.6763 1.8613 1.9950 1.6037 1.5160 1.2692 2.1473 1.4593 1.6571 2.8899 1.3363 1.5734 2.2720 2.4007 2.3556 1.4862 2.3477 3.2586 2.8056 2.0930 1.4147 2.6971 1.3806 1.6992 2.3130 1.5264 1.2150 1.2254 1.2105 1.2205 1.1662 1.5050 1.1829 1.0533 1.0660 1.0829 1.1696 1.1488 1.0688 1.0574 1.0751 1.0970 1.0667 1.0687 1.0828 1.0738 1.0721 1.1600 2.0267 5.8317 5.6179 1.0560 1.0517 1.0605 1.0602 1.0423 1.0419 1.0402 1.0473 1.0796 1.1020 1.0795 1.1028 1.0835 1.0776 1.0977 1.0949 1.0944 1.0920 1.1011 1.1013 1.1009 1.1004 1.1035 1.0974 1.0858 1.0897 1.0967 1.0925</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0035 0.0058 0.0086 0.0219 0.0234 0.0260 0.0295 0.0254 0.0559 0.0504 0.0536 0.0585 0.0816 0.0587 0.0559 0.0564 0.0603 0.1157 0.1293 0.1118 0.1238 0.1593 0.1955 0.2054 0.2149 0.2556 0.3245 0.3944 0.4405 0.4312 0.5526 0.6617 0.4090 0.6253 1.2755 1.7627 0.6989 1.1177 0.6730 1.0812 1.1365 0.6577 0.7040 1.0970 1.4972 1.0473 0.9629 1.1183 0.7572 0.8443 0.8537 1.6984 0.9698 0.7727 0.8392 0.9015 1.1012 1.2937 1.3904 1.1228 1.0661 0.9354 1.6087 1.1586 1.3450 2.4072 1.1204 1.3242 1.9625 2.0839 2.0634 1.3441 2.2071 3.1663 2.8086 2.1443 1.4644 2.8737 1.5234 1.9064 2.6031 1.7383 1.3896 1.4204 1.4382 1.4638 1.4583 1.9125 1.5129 1.3571 1.3824 1.4104 1.5294 1.5104 1.4106 1.3990 1.4305 1.4660 1.4282 1.4348 1.4640 1.4583 1.4674 1.5996 2.8298 9.1845 9.1376 5.4971 5.5499 5.6357 5.6435 5.6115 5.6211 5.6190 5.6781 5.8627 6.0127 5.9368 6.1764 6.0898 6.0707 6.2011 6.1921 6.1921 6.2159 6.3171 6.3451 6.3455 6.3531 6.3981 6.4091 6.4619 6.5253 6.6505 6.7109</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.0636 0.4744 0.2955 0.2977 2.1325 0.3429 1.4270 1.1547 0.4457 0.1320 0.1073 2.4164 9.1655 0.3838 0.1725 0.2502 0.0484 3.3570 0.1208 0.0872 0.4045 0.2142 0.9278 0.0917 0.1460 1.2626 0.6495 0.4279 0.8038 3.3440 7.7725 0.4725 1.5385 2.2097 4.6767 33.2236 24.0494 14.4550 53.6687 6.6279 0.1843 5.7000 7.3242 1.4612 67.9758 2.5935 20.9531 1.9508 15.7804 3.5376 20.7402 29.2932 17.8648 0.6048 0.4156 15.9658 4.2906 4.4952 15.1854 4.6383 13.2177 2.4228 19.8557 34.5381 3.2348 0.8492 3.9240 11.8571 21.0387 7.6867 12.8732 0.2857 36.8114 2.5957 34.6474 19.2197 2.2051 17.2165 0.4164 26.0476 63.6943 0.0927 0.7236 10.1780 22.6510 4.9227 3.0573 99.0354 9.5599 1.3497 3.8932 1.3648 2.8010 2.6957 1.8573 10.2549 22.4640 26.2208 21.2002 21.7294 12.7070 9.0794 10.3310 27.0328 154.2710 23.8844 72.4589 117.5732 94.1702 43.1475 57.4809 66.1678 56.6786 55.6029 46.1735 1.2557 55.5506 132.5551 58.7083 40.6109 33.1516 9.8240 36.7120 74.4291 46.0533 67.9333 3.1724 49.5990 27.3419 30.2052 44.3814 3.5952 14.8032 30.7778 12.9549</array>
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                  <atom elementType="H"
                        id="a17"
                        x3="-0.04055462"
                        y3="5.42976935"
                        z3="-1.56759101"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.12679979"
                        y3="6.08082773"
                        z3="0.08160961"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.38252224"
                        y3="6.37471397"
                        z3="-1.13689508"/>
                  <atom elementType="B"
                        id="a20"
                        x3="2.86853143"
                        y3="1.80320275"
                        z3="0.1988386"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.62567045"
                        y3="1.53957223"
                        z3="1.59292343"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.65094289"
                        y3="1.60889043"
                        z3="-1.18394221"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.12653146"
                        y3="1.88185328"
                        z3="1.47581804"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.02810693"
                        y3="2.32016323"
                        z3="2.77447816"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.47731139"
                        y3="0.03704742"
                        z3="1.94542945"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.16014479"
                        y3="1.89480341"
                        z3="-1.04456529"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.43391254"
                        y3="0.12358927"
                        z3="-1.57475657"/>
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                        id="a28"
                        x3="3.0929976"
                        y3="2.45341406"
                        z3="-2.3397992"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.79779541"
                        y3="1.32679593"
                        z3="0.22147597"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.64623921"
                        y3="1.52649942"
                        z3="2.37548028"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.24141293"
                        y3="2.97511746"
                        z3="1.47240914"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.16472538"
                        y3="3.3984579"
                        z3="2.6634003"/>
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                        id="a33"
                        x3="1.95700739"
                        y3="2.12838351"
                        z3="2.88104105"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.52089965"
                        y3="2.02433741"
                        z3="3.70862861"/>
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                        id="a35"
                        x3="4.04765588"
                        y3="-0.16749129"
                        z3="2.85925416"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.43667851"
                        y3="-0.22592496"
                        z3="2.14897344"/>
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                        id="a37"
                        x3="3.8501084"
                        y3="-0.63501429"
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                        x3="5.6817937"
                        y3="1.52011342"
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                        id="a39"
                        x3="5.30804874"
                        y3="2.98379324"
                        z3="-1.04257899"/>
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                        id="a40"
                        x3="2.36992315"
                        y3="-0.12367866"
                        z3="-1.63938826"/>
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                        id="a41"
                        x3="3.87398121"
                        y3="-0.05023835"
                        z3="-2.56361572"/>
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                        id="a42"
                        x3="3.90188585"
                        y3="-0.57749367"
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                        id="a43"
                        x3="3.21403025"
                        y3="3.52377301"
                        z3="-2.1584287"/>
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                        id="a44"
                        x3="3.62137157"
                        y3="2.20771318"
                        z3="-3.26937572"/>
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                        id="a45"
                        x3="2.02721277"
                        y3="2.26569544"
                        z3="-2.49537794"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.86323732"
                        y3="1.57767408"
                        z3="0.2359706"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.74582124"
                        y3="0.23223667"
                        z3="0.21715645"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.99959999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H28BN/c1-16(2)12-9-13-17(3,4)18(16)14-10-7-8-11-15(14)19(5)6/h7-8,10-11H,9,12-13H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,27,28,12,16,1,6,29,2,5,23,26,3,4,21,22,20,11/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:-.8808,.9612,.3479;.5097,.9216,.3882;1.3091,2.0484,.1786;.6621,3.2803,-.0921;-.7406,3.3207,-.0951;-1.5008,2.1762,.1131;-1.4605,.0591,.5054;.988,-.0356,.5711;-1.2593,4.255,-.2605;-2.583,2.2485,.0953;1.3966,4.4326,-.412;2.6374,4.7065,.2778;3.2956,3.835,.3094;3.1899,5.4749,-.2671;2.4847,5.0514,1.3108;.6716,5.6347,-.766;-.0406,5.4298,-1.5676;.1268,6.0808,.0816;1.3825,6.3747,-1.1369;2.8685,1.8032,.1988;3.6257,1.5396,1.5929;3.6509,1.6089,-1.1839;5.1265,1.8819,1.4758;3.0281,2.3202,2.7745;3.4773,.037,1.9454;5.1601,1.8948,-1.0446;3.4339,.1236,-1.5748;3.093,2.4534,-2.3398;5.7978,1.3268,.2215;5.6462,1.5265,2.3755;5.2414,2.9751,1.4724;3.1647,3.3985,2.6634;1.957,2.1284,2.881;3.5209,2.0243,3.7086;4.0477,-.1675,2.8593;2.4367,-.2259,2.149;3.8501,-.635,1.1711;5.6818,1.5201,-1.9353;5.308,2.9838,-1.0426;2.3699,-.1237,-1.6394;3.874,-.0502,-2.5636;3.9019,-.5775,-.8817;3.214,3.5238,-2.1584;3.6214,2.2077,-3.2694;2.0272,2.2657,-2.4954;6.8632,1.5777,.236;5.7458,.2322,.2172;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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:run.date">
                  <scalar dataType="xsd:string">16-Apr-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</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">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</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">OptCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCFCyc=300</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,NBO,SaveNBOs)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=Check</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.880845"
                        y3="0.961215"
                        z3="0.347897">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.509688"
                        y3="0.921633"
                        z3="0.38818">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="1.309053"
                        y3="2.048375"
                        z3="0.178579">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="0.662123"
                        y3="3.280313"
                        z3="-0.092116">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.740579"
                        y3="3.320659"
                        z3="-0.09508">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.500808"
                        y3="2.176203"
                        z3="0.113123">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.460543"
                        y3="0.059071"
                        z3="0.505398">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="0.988041"
                        y3="-0.035612"
                        z3="0.571097">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.259283"
                        y3="4.254983"
                        z3="-0.260496">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.583008"
                        y3="2.248533"
                        z3="0.095317">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a11"
                        x3="1.396633"
                        y3="4.432563"
                        z3="-0.411998">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="2.637365"
                        y3="4.706465"
                        z3="0.277814">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="3.295642"
                        y3="3.834981"
                        z3="0.30942">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="3.189856"
                        y3="5.474886"
                        z3="-0.267052">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="2.484689"
                        y3="5.051384"
                        z3="1.31079">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="0.671559"
                        y3="5.634661"
                        z3="-0.766037">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.040555"
                        y3="5.429769"
                        z3="-1.567591">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1268"
                        y3="6.080828"
                        z3="0.08161">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a19"
                        x3="1.382522"
                        y3="6.374714"
                        z3="-1.136895">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a20"
                        x3="2.868531"
                        y3="1.803203"
                        z3="0.198839">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="3.62567"
                        y3="1.539572"
                        z3="1.592923">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="3.650943"
                        y3="1.60889"
                        z3="-1.183942">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="5.126531"
                        y3="1.881853"
                        z3="1.475818">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="3.028107"
                        y3="2.320163"
                        z3="2.774478">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="3.477311"
                        y3="0.037047"
                        z3="1.945429">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="5.160145"
                        y3="1.894803"
                        z3="-1.044565">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a27"
                        x3="3.433913"
                        y3="0.123589"
                        z3="-1.574757">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="3.092998"
                        y3="2.453414"
                        z3="-2.339799">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a29"
                        x3="5.797795"
                        y3="1.326796"
                        z3="0.221476">
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                     </property>
                  </atom>
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                        x3="5.646239"
                        y3="1.526499"
                        z3="2.37548">
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                     </property>
                  </atom>
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                        id="a31"
                        x3="5.241413"
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                        z3="1.472409">
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                        id="a36"
                        x3="2.436679"
                        y3="-0.225925"
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                        id="a37"
                        x3="3.850108"
                        y3="-0.635014"
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                        id="a39"
                        x3="5.308049"
                        y3="2.983793"
                        z3="-1.042579">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="2.369923"
                        y3="-0.123679"
                        z3="-1.639388">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="3.873981"
                        y3="-0.050238"
                        z3="-2.563616">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="3.901886"
                        y3="-0.577494"
                        z3="-0.881667">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="3.21403"
                        y3="3.523773"
                        z3="-2.158429">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="3.621372"
                        y3="2.207713"
                        z3="-3.269376">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="2.027213"
                        y3="2.265695"
                        z3="-2.495378">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="6.863237"
                        y3="1.577674"
                        z3="0.235971">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="5.745821"
                        y3="0.232237"
                        z3="0.217156">
                     <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 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <formula concise="C17H28BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.99959999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H28BN/c1-16(2)12-9-13-17(3,4)18(16)14-10-7-8-11-15(14)19(5)6/h7-8,10-11H,9,12-13H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,27,28,12,16,1,6,29,2,5,23,26,3,4,21,22,20,11/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3/rA:47nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:-.8808,.9612,.3479;.5097,.9216,.3882;1.3091,2.0484,.1786;.6621,3.2803,-.0921;-.7406,3.3207,-.0951;-1.5008,2.1762,.1131;-1.4605,.0591,.5054;.988,-.0356,.5711;-1.2593,4.255,-.2605;-2.583,2.2485,.0953;1.3966,4.4326,-.412;2.6374,4.7065,.2778;3.2956,3.835,.3094;3.1899,5.4749,-.2671;2.4847,5.0514,1.3108;.6716,5.6347,-.766;-.0406,5.4298,-1.5676;.1268,6.0808,.0816;1.3825,6.3747,-1.1369;2.8685,1.8032,.1988;3.6257,1.5396,1.5929;3.6509,1.6089,-1.1839;5.1265,1.8819,1.4758;3.0281,2.3202,2.7745;3.4773,.037,1.9454;5.1601,1.8948,-1.0446;3.4339,.1236,-1.5748;3.093,2.4534,-2.3398;5.7978,1.3268,.2215;5.6462,1.5265,2.3755;5.2414,2.9751,1.4724;3.1647,3.3985,2.6634;1.957,2.1284,2.881;3.5209,2.0243,3.7086;4.0477,-.1675,2.8593;2.4367,-.2259,2.149;3.8501,-.635,1.1711;5.6818,1.5201,-1.9353;5.308,2.9838,-1.0426;2.3699,-.1237,-1.6394;3.874,-.0502,-2.5636;3.9019,-.5775,-.8817;3.214,3.5238,-2.1584;3.6214,2.2077,-3.2694;2.0272,2.2657,-2.4954;6.8632,1.5777,.236;5.7458,.2322,.2172;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=60GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">OldChk=Me_cycloMe2.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Me_cycloMe2_NBO.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=101/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=6,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,40=1,73=1,96=20/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Me_cycloMe2_NBO</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">Structure from the checkpoint file:  "Me_cycloMe2_NBO.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">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">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">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">20</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">21</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">22</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">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">26</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">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">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">47</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.391680 0.000000 2.450763 1.397307 0.000000 2.820031 2.411907 1.417557 0.000000 2.404761 2.748097 2.427878 1.403285 0.000000 1.384077 2.385728 2.813529 2.437099 1.389631 0.000000 1.083845 2.153964 3.425610 3.903733 3.393652 2.153543 0.000000 2.129840 1.085632 2.144789 3.397269 3.833598 3.360988 2.451294 0.000000 3.370795 3.829003 3.414419 2.161049 1.081378 2.125853 4.269985 4.914389 0.000000 2.149033 3.378047 3.898094 3.410363 2.140152 1.084760 2.494361 4.265686 2.429957 0.000000 4.220734 3.708583 2.457805 1.403392 2.429906 3.709727 5.304007 4.593257 2.666154 4.567811 0.000000 5.139028 4.343287 2.973164 2.464212 3.670152 4.853228 6.200235 5.029272 3.959480 5.772957 1.445780 0.000000 5.069819 4.031792 2.674999 2.721087 4.088916 5.078978 6.075953 4.513867 4.609615 6.092716 2.117495 1.092617 0.000000 6.109172 5.323978 3.934079 3.352042 4.485375 5.747013 7.180107 5.993002 4.613355 6.623188 2.079205 1.092060 1.741493 0.000000 5.383630 4.669763 3.417907 2.902859 3.921000 5.058188 6.413790 5.353936 4.137696 5.917340 2.129508 1.099691 1.772011 1.779382 0.000000 5.048950 4.855003 3.762997 2.448920 2.792655 4.177682 6.103245 5.834388 2.426362 4.774934 1.447797 2.411549 3.358760 2.572223 2.817955 0.000000 4.933878 4.944806 4.037868 2.700174 2.665834 3.942440 5.929422 5.958388 2.138673 4.398818 2.096503 3.331658 4.146894 3.482669 3.847741 1.091592 0.000000 5.224623 5.182459 4.203309 2.856507 2.898637 4.230389 6.241859 6.196142 2.317751 4.693584 2.138434 2.868851 3.890667 3.141821 2.851365 1.101968 1.780940 0.000000 6.052554 5.729205 4.522508 3.344526 3.862666 5.244390 7.118110 6.645685 3.498639 5.853986 2.073072 2.521723 3.493150 2.198357 2.992848 1.091184 1.761694 1.774250 0.000000 3.845645 2.525304 1.578763 2.671095 3.926161 4.386069 4.677270 2.656325 4.822973 5.470678 3.074596 2.913521 2.079129 3.715045 3.454628 4.520812 4.973433 5.082215 4.989100 0.000000 4.710974 3.397440 2.761515 3.827813 5.008569 5.373629 5.407787 3.237657 5.888242 6.425974 4.166259 3.568679 2.650510 4.374487 3.703277 5.573260 6.209967 5.928673 5.988507 1.608177 0.000000 4.827330 3.579298 2.744824 3.594271 4.837483 5.342730 5.602062 3.588258 5.653749 6.395920 3.694717 3.571979 2.704043 3.999901 4.408469 5.025754 5.326674 5.832618 5.278354 1.600627 2.777846 0.000000 6.181291 4.839444 4.035306 4.934071 6.241864 6.772386 6.903173 4.649978 7.030303 7.840742 4.897153 3.950898 2.920162 4.438265 4.129466 6.241495 6.967699 6.676265 6.405441 2.595270 1.543844 3.053882 0.000000 4.797389 3.740687 3.125333 3.838898 4.841317 5.254960 5.514457 3.816600 5.597884 6.218331 4.156629 3.475694 2.905643 4.385127 3.145990 5.392074 6.159537 5.460011 5.869086 2.631849 1.537035 4.069757 2.506396 0.000000 4.732835 3.466166 3.445075 4.753489 5.721572 5.719704 5.143596 2.844387 6.715089 6.711263 5.404372 5.028907 4.139303 5.877737 5.150887 6.823311 7.334722 7.157306 7.352203 2.557440 1.550436 3.506252 2.518684 2.470167 0.000000 6.269298 4.962516 4.043584 4.801979 6.144358 6.766663 7.043139 4.872712 6.884350 7.834594 4.583054 4.002317 3.012297 4.159754 4.761278 5.849061 6.310057 6.642713 5.860764 2.608819 3.071994 1.542356 2.520641 4.394498 3.901699 0.000000 4.797431 3.611244 3.360656 4.454879 5.462333 5.604786 5.318543 3.257656 6.389193 6.596049 4.906095 5.006920 4.164573 5.514166 5.788831 6.217438 6.342517 7.012078 6.593670 2.507269 3.475050 1.551115 3.906719 4.889321 3.521517 2.529462 0.000000 5.024121 4.057304 3.112675 3.412476 4.526278 5.215048 5.879010 4.370287 5.148932 6.179709 3.242083 3.483638 2.994688 3.665372 4.521758 4.296559 4.390233 5.274436 4.444018 2.630179 4.072488 1.536401 4.361293 5.116424 4.934542 2.502554 2.475802 0.000000 6.689833 5.306225 4.546572 5.503608 6.842956 7.348663 7.373684 5.011200 7.655647 8.432282 5.423772 4.627489 3.543938 4.924090 5.102532 6.768396 7.356730 7.401390 6.842608 2.967838 2.577648 2.581425 1.527108 3.895609 3.165456 1.527119 3.203451 3.891700 0.000000 6.858095 5.540702 4.889776 5.831493 7.079133 7.524670 7.493791 5.234004 7.879038 8.569772 5.854433 4.854452 3.888830 5.348509 4.853223 7.175902 7.944995 7.514517 7.349915 3.539773 2.166856 4.081358 1.098073 2.764728 2.666019 3.473996 4.739928 5.441698 2.168545 0.000000 6.542352 5.270823 4.242204 4.848792 6.193598 6.924122 7.372560 5.288481 6.848362 7.977836 4.522993 3.347490 2.424445 3.671982 3.454928 5.741723 6.570091 6.143210 5.766868 2.936994 2.164703 3.384136 1.099289 2.650108 3.459488 2.740227 4.547910 4.406903 2.142746 1.754399 0.000000 5.260071 4.284917 3.382392 3.724225 4.781911 5.455733 6.099310 4.572584 5.371653 6.399517 3.695077 2.771284 2.397690 3.591620 2.241466 4.793488 5.683426 4.805179 5.145541 2.950701 2.194048 4.270949 2.749386 1.092576 3.451416 4.471206 5.362760 5.092176 4.145821 3.121704 2.431113 0.000000 3.979009 3.124954 2.780206 3.441415 4.189963 4.429464 4.648159 3.310229 4.973550 5.327892 4.058000 3.726417 3.364172 4.757045 3.359772 5.219918 5.888950 5.177672 5.874110 2.851461 2.188694 4.434341 3.475818 1.093339 2.749615 5.071985 5.104369 5.352877 4.739988 3.772040 3.672672 1.766080 0.000000 5.639158 4.616138 4.165824 4.918917 5.857376 6.178048 6.240010 4.528009 6.601506 7.096758 5.224138 4.443527 3.857952 5.274648 3.998296 6.416838 7.219378 6.413290 6.854016 3.576746 2.173058 4.911899 2.753870 1.096811 2.657084 5.029588 5.615565 6.078708 4.222683 2.557772 2.977386 1.762830 1.772424 0.000000 5.645442 4.450799 4.426740 5.662136 6.619855 6.619637 5.994349 3.822865 7.579889 7.579065 6.236145 5.692820 4.804890 6.507383 5.663680 7.629269 8.224339 7.882253 8.116193 3.514510 2.166964 4.433999 2.697718 2.689813 1.096451 4.553076 4.485740 5.900057 3.500537 2.378888 3.636535 3.678847 3.105210 2.408946 0.000000 3.957164 2.851416 3.213477 4.523852 5.263934 5.041697 4.239209 2.150456 6.288419 5.961350 5.416805 5.279203 4.540125 6.237283 5.343674 6.779336 7.206692 7.027422 7.448262 2.847259 2.199971 3.993659 3.482984 2.687677 1.092475 4.702494 3.870762 5.268652 4.174122 3.663820 4.309402 3.732404 2.511728 2.944782 1.761579 0.000000 5.060395 3.767569 3.826579 5.204695 6.190724 6.136338 5.397034 2.985089 7.215783 7.131425 5.848606 5.549790 4.585940 6.311513 5.849701 7.291409 7.708403 7.755813 7.781534 2.802456 2.226455 3.259013 2.838434 3.461137 1.090952 3.609086 2.878997 4.736905 2.923019 3.057560 3.880663 4.354940 3.760848 3.690447 1.762767 1.766721 0.000000 6.970905 5.701521 4.885523 5.629624 6.919190 7.497746 7.687948 5.543785 7.646109 8.541714 5.400497 4.931448 4.011363 4.963162 5.764404 6.587799 6.940164 7.464981 6.533629 3.542466 4.083660 2.167199 3.474881 5.464797 4.703102 1.098131 2.670811 2.781465 2.168512 4.310916 3.731401 5.568816 6.118907 6.064443 5.339103 5.500962 4.201130 0.000000 6.657826 5.415149 4.284647 4.751414 6.131650 6.953300 7.534193 5.512098 6.734792 8.006509 4.218500 3.441451 2.569475 3.360614 4.217184 5.347954 5.904743 6.140095 5.188159 2.980966 3.444132 2.157856 2.754913 4.495383 4.578548 1.098990 3.460689 2.621170 2.140871 3.731113 2.515886 4.301170 5.230296 5.166085 5.171410 5.360323 4.485743 1.754699 0.000000 3.961539 2.943498 3.024610 4.110693 4.891173 4.831492 4.393857 2.608371 5.851937 5.759177 4.817999 5.203602 4.508414 5.822329 5.958020 6.066766 6.054448 6.818309 6.592159 2.709347 3.845926 2.202326 4.617960 5.088004 3.755404 3.494771 1.094254 2.766734 4.161370 5.438428 5.247025 5.617041 5.067205 5.877074 4.801509 3.790329 3.217368 3.709190 4.318002 0.000000 5.666420 4.579967 4.301472 5.245657 6.225013 6.403931 6.155318 4.260903 7.084469 7.351665 5.555378 5.677073 4.866594 6.022394 6.554976 6.767930 6.807800 7.656929 7.037252 3.475245 4.457126 2.169321 4.649611 5.901657 4.527301 2.782969 1.096229 2.632167 3.654315 5.479203 5.226102 6.302241 6.169722 6.615858 5.426917 4.930031 3.780331 2.475680 3.684488 1.766856 0.000000 5.172424 3.920063 3.839543 5.099229 6.112838 6.145043 5.575375 3.300705 7.097630 7.141062 5.621170 5.555504 4.610440 6.125033 6.204803 7.002803 7.218070 7.714429 7.399022 2.811233 3.268312 2.221400 3.620205 4.746294 2.924107 2.778849 1.091279 3.459314 2.904775 4.251890 4.467332 5.377648 5.026161 5.290132 3.766145 3.384556 2.054262 2.945868 3.832225 1.768332 1.762875 0.000000 5.442093 4.535396 3.356686 3.292590 4.465154 5.404220 6.399357 5.007451 4.913996 6.349115 2.679338 2.768859 2.488732 2.717486 3.860183 3.585912 3.817621 4.592090 3.539183 2.938782 4.263701 2.192554 4.422817 5.081025 5.391496 2.771569 3.456916 1.092343 4.143247 5.519155 4.194554 4.823709 5.378055 6.063401 6.284704 5.763525 5.365269 3.186581 2.433436 3.779659 3.656948 4.350133 0.000000 5.908331 4.971347 4.154587 4.472427 5.508304 6.138323 6.685165 5.168769 6.088141 7.058126 4.250180 4.449110 3.944855 4.458090 5.509667 5.168372 5.165987 6.200173 5.188816 3.571961 4.907992 2.169907 4.988843 6.073943 5.650375 2.723145 2.692665 1.097115 4.207004 6.035606 5.069316 6.068297 6.372129 6.981136 6.586609 6.056781 5.277458 2.549104 2.899276 3.107792 2.379129 3.679296 1.769786 0.000000 4.271145 3.524811 2.777234 2.944246 3.812486 4.388532 5.102772 3.972300 4.444437 5.288301 3.071387 3.744360 3.455208 4.076282 4.738804 4.022231 3.892019 4.980730 4.375515 2.860161 4.449329 2.188094 5.052080 5.364340 5.175947 3.472417 2.723044 1.093316 4.741321 6.113021 5.155356 5.402784 5.378630 6.385848 6.218896 5.286382 5.018006 3.771678 3.659259 2.561109 2.962897 3.768579 1.762053 1.773070 0.000000 7.769386 6.389143 5.574389 6.438979 7.808048 8.386333 8.465463 6.101880 8.566785 9.471081 6.201130 5.258239 4.222388 5.379129 5.691536 7.469943 8.108873 8.104432 7.411787 4.001239 3.510643 3.512259 2.155434 4.658705 4.093931 2.154267 4.141662 4.649324 1.094676 2.461951 2.472234 4.784000 5.600962 4.840463 4.225484 5.148492 3.853501 2.472544 2.455702 5.157659 4.407203 3.829290 4.778824 4.816025 5.596496 0.000000 6.667924 5.284090 4.794242 5.935521 7.190913 7.503564 7.214205 4.778440 8.092103 8.570280 6.078981 5.448385 4.357942 5.852588 5.920743 7.476697 7.980089 8.111584 7.655185 3.278272 2.845505 2.871719 2.165406 4.276132 2.858525 2.167738 2.927060 4.302223 1.095801 2.518610 3.058346 4.761420 5.004674 4.511350 3.166106 3.859048 2.292581 2.509129 3.057718 3.869124 3.363967 2.294161 4.784097 4.535604 5.031982 1.749050 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5406566 0.3136770 0.2850760</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">-744.253760281</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6028.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-04-16T04:10:06.000</scalar>
               </property>
               <property dictRef="cc:popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">13  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">14  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">15  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">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  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">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  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">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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0.27391 0.47591 0.06626 -0.01213 0.00593 0.00544 0.00976 0.27434 0.47741 0.06379 -0.01399 0.00443 0.01230 0.00437 0.27371 0.48145 0.08790 0.03358 0.00509 0.01285 0.00490 0.27193 0.47293 0.04357 -0.05120 0.01272 0.00499 0.00469 0.27187 0.48016 0.05803 -0.02296 0.00628 0.00531 0.01023 0.27111 0.47655 0.05303 -0.00702 0.00703 0.00458 0.01036 0.27274 0.47402 0.06292 0.00697 0.01247 0.00490 0.00532 0.27374 0.47905 0.06315 0.00905 0.00606 0.00762 0.00948 0.27380 0.47705 0.06408 -0.01380 0.00598 0.00552 0.00965 0.27429 0.47735 0.06355 -0.01619 0.00446 0.01224 0.00433 0.27173 0.47233 0.03865 -0.03047 0.01264 0.00483 0.00490 0.27093 0.47693 0.05078 -0.00995 0.00610 0.00456 0.01133 0.27376 0.47927 0.06548 0.00456 0.00663 0.00789 0.00857 0.27349 0.47564 0.06097 0.00143 0.00505 0.01271 0.00499 0.27209 0.48036 0.05954 -0.01977 0.00653 0.00507 0.01012 0.27224 0.47363 0.05071 -0.04582 0.01264 0.00489 0.00472 0.27366 0.48473 0.03506 -0.03882 0.01214 0.00516 0.00455 0.27441 0.48018 0.06076 0.01720 0.00480 0.01276 0.00458</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">C C C C C C H H H H N C H H H C H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.530788 0.086533 0.439794 -0.085378 -0.037122 -0.596126 0.223352 0.225225 0.195996 0.211170 0.282691 -0.467224 0.024895 0.205402 0.216179 -0.310634 0.158611 0.173510 0.173857 -0.819846 -0.115180 -0.232158 -0.174537 -0.389226 -0.506348 -0.146525 -0.497233 -0.353882 -0.609997 0.174923 0.177360 0.100529 0.240372 0.191081 0.184354 0.160657 0.151857 0.177720 0.179957 0.225395 0.189318 0.153837 0.165714 0.186075 0.226993 0.223531 0.145320</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">67 68 69 70 71 72 73 74 75 76</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">-0.365673 -0.353795 -0.350092 -0.315336 -0.268383 0.037885 0.041011 0.046117 0.048775 0.049871</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.284077 1.283278 1.462677 1.210767 1.492322 0.187669 0.780206 0.138095 0.340279 0.274287</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.406445309454D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7615 1.6459 0.0658</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8147</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.6975 -102.4973 -125.6956</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0076 1.2396 -1.6255</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0673 12.1328 -11.0655 4.0076 1.2396 -1.6255</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-857.8618 -685.7970 -41.8930 -256.9550 -251.4138 -10.3780 -289.2148 -282.1578 -23.7858 3.9650</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7410.4334 -4823.8802 -1483.3005 -1548.4012 -150.0747 -1378.2396 -39.2833 -154.8828 31.6455 -2052.9453 -1496.4157 -1202.3006 14.9289 -44.2694 -546.6780</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-IRENE3273</scalar>
                           <formula concise="C 17.0 H 28.0 B 1.0 N 1.0" formalCharge="0">
                              <atomArray count="17.0 28.0 1.0 1.0" elementType="C H B N"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ZOUBRITL</scalar>
                           <scalar dataType="xsd:date">2021-04-16T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Me_cycloMe2_NBO</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">HF=-744.2537603</scalar>
                           <scalar dataType="xsd:string">RMSD=1.643e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.2995961,0.6475451,0.0258894</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-0.7935426,9.020454,-8.2269114,2.9795374,0.9216082,-1.2084985</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C17H28B1N1)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="C" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.8808451924</scalar>
                           <scalar dataType="xsd:string">0.9612153951</scalar>
                           <scalar dataType="xsd:string">0.3478967246</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.5096881682</scalar>
                           <scalar dataType="xsd:string">0.9216325374</scalar>
                           <scalar dataType="xsd:string">0.3881801299</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.3090534399</scalar>
                           <scalar dataType="xsd:string">2.048374861</scalar>
                           <scalar dataType="xsd:string">0.1785791886</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.6621226771</scalar>
                           <scalar dataType="xsd:string">3.2803133495</scalar>
                           <scalar dataType="xsd:string">-0.0921163999</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.74057926</scalar>
                           <scalar dataType="xsd:string">3.3206587662</scalar>
                           <scalar dataType="xsd:string">-0.0950802075</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.5008081666</scalar>
                           <scalar dataType="xsd:string">2.1762033201</scalar>
                           <scalar dataType="xsd:string">0.1131226359</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.4605428279</scalar>
                           <scalar dataType="xsd:string">0.0590713121</scalar>
                           <scalar dataType="xsd:string">0.5053982552</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.9880410627</scalar>
                           <scalar dataType="xsd:string">-0.0356122255</scalar>
                           <scalar dataType="xsd:string">0.571097305</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.2592833016</scalar>
                           <scalar dataType="xsd:string">4.2549829094</scalar>
                           <scalar dataType="xsd:string">-0.2604955806</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.5830079473</scalar>
                           <scalar dataType="xsd:string">2.2485328739</scalar>
                           <scalar dataType="xsd:string">0.0953169843</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.3966329001</scalar>
                           <scalar dataType="xsd:string">4.4325627085</scalar>
                           <scalar dataType="xsd:string">-0.4119977453</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.6373651779</scalar>
                           <scalar dataType="xsd:string">4.7064647206</scalar>
                           <scalar dataType="xsd:string">0.2778135177</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.2956424593</scalar>
                           <scalar dataType="xsd:string">3.8349813017</scalar>
                           <scalar dataType="xsd:string">0.3094199052</scalar>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.1898555116</scalar>
                           <scalar dataType="xsd:string">5.4748856824</scalar>
                           <scalar dataType="xsd:string">-0.2670520938</scalar>
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                           <scalar dataType="xsd:string">2.4846893378</scalar>
                           <scalar dataType="xsd:string">5.0513842572</scalar>
                           <scalar dataType="xsd:string">1.3107903891</scalar>
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                           <scalar dataType="xsd:string">0.6715587371</scalar>
                           <scalar dataType="xsd:string">5.6346606934</scalar>
                           <scalar dataType="xsd:string">-0.7660374233</scalar>
                        </list>
                        <list type="molecule">
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.040554617</scalar>
                           <scalar dataType="xsd:string">5.4297693478</scalar>
                           <scalar dataType="xsd:string">-1.5675910149</scalar>
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                        <list type="molecule">
                           <atom elementType="H" id="a18"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.126799795</scalar>
                           <scalar dataType="xsd:string">6.0808277264</scalar>
                           <scalar dataType="xsd:string">0.0816096128</scalar>
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                           <atom elementType="H" id="a19"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.3825222405</scalar>
                           <scalar dataType="xsd:string">6.3747139663</scalar>
                           <scalar dataType="xsd:string">-1.1368950762</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="B" id="a20"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.8685314347</scalar>
                           <scalar dataType="xsd:string">1.803202749</scalar>
                           <scalar dataType="xsd:string">0.1988386047</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a21"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.6256704526</scalar>
                           <scalar dataType="xsd:string">1.5395722325</scalar>
                           <scalar dataType="xsd:string">1.5929234345</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a22"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.6509428912</scalar>
                           <scalar dataType="xsd:string">1.608890425</scalar>
                           <scalar dataType="xsd:string">-1.1839422051</scalar>
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                        <list type="molecule">
                           <atom elementType="C" id="a23"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.1265314649</scalar>
                           <scalar dataType="xsd:string">1.8818532785</scalar>
                           <scalar dataType="xsd:string">1.4758180427</scalar>
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                           <atom elementType="C" id="a24"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.0281069259</scalar>
                           <scalar dataType="xsd:string">2.3201632344</scalar>
                           <scalar dataType="xsd:string">2.7744781565</scalar>
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                           <atom elementType="C" id="a25"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.4773113934</scalar>
                           <scalar dataType="xsd:string">0.0370474189</scalar>
                           <scalar dataType="xsd:string">1.9454294508</scalar>
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                           <atom elementType="C" id="a26"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.1601447879</scalar>
                           <scalar dataType="xsd:string">1.8948034119</scalar>
                           <scalar dataType="xsd:string">-1.0445652897</scalar>
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                           <atom elementType="C" id="a27"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.4339125367</scalar>
                           <scalar dataType="xsd:string">0.1235892731</scalar>
                           <scalar dataType="xsd:string">-1.574756571</scalar>
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                           <scalar dataType="xsd:string">3.0929975967</scalar>
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                           <scalar dataType="xsd:string">5.7977954074</scalar>
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                           <scalar dataType="xsd:string">5.6462392052</scalar>
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                           <scalar dataType="xsd:string">5.2414129277</scalar>
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