<?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-IRENE3233</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Pip_Me-H2 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">5-Jul-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="H"
                        id="a1"
                        x3="0.35951"
                        y3="0.51818"
                        z3="0.10578"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.43423"
                        y3="0.37558"
                        z3="0.14531"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.28565"
                        y3="1.4567"
                        z3="-0.04905"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.95805"
                        y3="-0.88879"
                        z3="0.39695"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.67769"
                        y3="1.31634"
                        z3="-0.00886"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.85649"
                        y3="2.43721"
                        z3="-0.23438"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.33495"
                        y3="-1.06039"
                        z3="0.44665"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.29863"
                        y3="-1.73544"
                        z3="0.55235"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.75368"
                        y3="-2.04292"
                        z3="0.63976"/>
                  <atom elementType="B"
                        id="a10"
                        x3="4.6492"
                        y3="2.57256"
                        z3="-0.2700"/>
                  <atom elementType="H"
                        id="a11"
                        x3="5.47551"
                        y3="2.28788"
                        z3="0.48728"/>
                  <atom elementType="H"
                        id="a12"
                        x3="5.78398"
                        y3="1.00674"
                        z3="-0.08633"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.30452"
                        y3="2.6330"
                        z3="-1.73952"/>
                  <atom elementType="H"
                        id="a14"
                        x3="6.0396"
                        y3="3.43908"
                        z3="-1.84245"/>
                  <atom elementType="H"
                        id="a15"
                        x3="5.78517"
                        y3="1.69803"
                        z3="-2.0475"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.5082"
                        y3="2.82971"
                        z3="-2.46848"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.13855"
                        y3="3.97098"
                        z3="0.34266"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.88425"
                        y3="4.76918"
                        z3="0.26192"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.26266"
                        y3="4.30388"
                        z3="-0.22952"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.82452"
                        y3="3.90009"
                        z3="1.38923"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.17431"
                        y3="0.03094"
                        z3="0.23994"/>
                  <atom elementType="N"
                        id="a22"
                        x3="5.61073"
                        y3="-0.10474"
                        z3="0.27038"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.18182"
                        y3="-0.27076"
                        z3="1.61303"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.12134"
                        y3="-1.10361"
                        z3="-0.68035"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.70031"
                        y3="-0.14149"
                        z3="1.55839"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.74739"
                        y3="0.49745"
                        z3="2.2570"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.90647"
                        y3="-1.2509"
                        z3="2.03258"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.63603"
                        y3="-0.99645"
                        z3="-0.80051"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.63698"
                        y3="-0.92688"
                        z3="-1.64219"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.83863"
                        y3="-2.11563"
                        z3="-0.3480"/>
                  <atom elementType="C"
                        id="a31"
                        x3="8.30022"
                        y3="-1.13968"
                        z3="0.56854"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.10927"
                        y3="-0.29416"
                        z3="2.56075"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.95994"
                        y3="0.87922"
                        z3="1.25503"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.99721"
                        y3="-1.76366"
                        z3="-1.49059"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.88883"
                        y3="-0.02298"
                        z3="-1.23639"/>
                  <atom elementType="H"
                        id="a36"
                        x3="9.38066"
                        y3="-0.99471"
                        z3="0.48761"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.14168"
                        y3="-2.15929"
                        z3="0.94196"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
               </bondArray>
               <formula concise="C13H22BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.95679999999993</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/C13H22BN/c1-14(2)12-8-4-5-9-13(12)15-10-6-3-7-11-15/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HHB4HHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s12s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.3595,.5182,.1058;1.4342,.3756,.1453;2.2856,1.4567,-.0491;1.9581,-.8888,.397;3.6777,1.3163,-.0089;1.8565,2.4372,-.2344;3.335,-1.0604,.4466;1.2986,-1.7354,.5524;3.7537,-2.0429,.6398;4.6492,2.5726,-.27;5.4755,2.2879,.4873;5.784,1.0067,-.0863;5.3045,2.633,-1.7395;6.0396,3.4391,-1.8424;5.7852,1.698,-2.0475;4.5082,2.8297,-2.4685;4.1386,3.971,.3427;4.8842,4.7692,.2619;3.2627,4.3039,-.2295;3.8245,3.9001,1.3892;4.1743,.0309,.2399;5.6107,-.1047,.2704;6.1818,-.2708,1.613;6.1213,-1.1036,-.6804;7.7003,-.1415,1.5584;5.7474,.4975,2.257;5.9065,-1.2509,2.0326;7.636,-.9964,-.8005;5.637,-.9269,-1.6422;5.8386,-2.1156,-.348;8.3002,-1.1397,.5685;8.1093,-.2942,2.5608;7.9599,.8792,1.255;7.9972,-1.7637,-1.4906;7.8888,-.023,-1.2364;9.3807,-.9947,.4876;8.1417,-2.1593,.942;</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=Pip_Me-H2.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=86GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Pip_Me-H2_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">Pip_Me-H2 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 5 6 7 8 10 21 9 21 11 13 17 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.0849 1.3898 1.3915 1.3997 1.0862 1.3884 1.0843 1.6094 1.4003 1.0854 1.3922 1.1564 1.6102 1.6099 1.1801 1.0958 1.0955 1.0974 1.0953 1.0979 1.095 1.4431 1.4685 1.4705 1.525 1.0925 1.1011 1.5232 1.0913 1.1021 1.5284 1.0933 1.096 1.5284 1.0933 1.0962 1.0931 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 12 12 12 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 17 17 17 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 28 28 28 28 28 28 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 21 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">119.9703 119.93 120.099 121.8202 118.9476 119.2319 119.4774 120.4269 120.0957 121.1595 116.7357 122.0912 120.056 119.7154 120.2275 97.6385 115.0288 115.1385 108.426 101.0276 116.3475 112.729 113.7737 108.5212 107.8847 107.0099 106.5367 112.8937 108.5488 113.483 106.4848 108.2327 106.7953 122.1496 116.2988 121.5516 92.9353 109.0116 113.1638 114.6458 113.3187 112.2906 110.176 107.7456 110.594 110.9454 109.7616 107.5703 110.3958 107.8008 109.8597 111.1268 110.0889 107.4966 111.0197 109.1346 108.9499 110.8388 109.632 107.1689 110.7866 109.2043 108.855 110.8591 109.8277 107.2187 110.3856 110.4439 109.2524 110.5354 109.214 106.9308</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 5 7 7 7 12 12 12 21 21 21 24 24 24 12 12 12 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 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 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 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 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-179.8754 0.2964 0.4307 -179.3975 -179.9437 0.1204 -0.2497 179.8144 178.5635 -0.1215 -1.6088 179.7062 -179.8465 -0.2271 0.0897 179.7091 143.9083 -101.5989 37.8796 -37.478 77.0148 -143.5067 -0.3697 179.5956 -179.0414 0.9239 0.5493 -179.4141 -179.8319 0.2046 -173.8593 -50.6047 67.7926 -65.789 57.4656 175.8629 47.165 170.4197 -71.1831 172.324 -69.8623 48.6983 68.3761 -173.8103 -55.2497 -48.7451 69.0686 -172.3708 -6.8622 105.6205 -123.671 173.1033 -74.414 56.2944 -66.8269 54.3355 171.6479 -169.3992 -48.2369 69.0756 59.3943 -179.4433 -62.1309 64.3386 -57.2125 -174.0658 168.5251 46.9741 -69.8792 -59.6021 178.8469 61.9936 -56.0463 -178.506 64.7834 -175.2779 62.2624 -54.4481 65.9728 -56.4869 -173.1975 56.1384 178.5181 -64.7262 175.698 -61.9224 54.8334 -65.3214 57.0582 173.814 53.7308 176.2719 -66.3799 175.1971 -62.2618 55.0864 -66.6956 55.8454 173.1936 -53.6793 -176.1667 66.4546 -175.0893 62.4233 -54.9555 66.6075 -55.8799 -173.2586</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 222</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="105">0.00223 0.00239 0.00325 0.00632 0.00672 0.00825 0.00995 0.01714 0.02010 0.02108 0.02141 0.02176 0.02206 0.02214 0.02221 0.02227 0.02353 0.02723 0.03235 0.03803 0.04031 0.04183 0.04520 0.04790 0.04893 0.05004 0.05040 0.05095 0.05187 0.05292 0.05390 0.05577 0.05793 0.05964 0.06174 0.06342 0.07345 0.07974 0.08085 0.08128 0.08161 0.08239 0.08330 0.08714 0.12000 0.12016 0.13755 0.14351 0.15754 0.15947 0.15984 0.16000 0.16004 0.16008 0.16061 0.16080 0.16129 0.16223 0.16515 0.17927 0.18994 0.20991 0.21614 0.22004 0.22607 0.22791 0.22934 0.23613 0.25116 0.25904 0.27185 0.28467 0.28677 0.28796 0.30135 0.33222 0.33461 0.33777 0.33928 0.33963 0.33987 0.34112 0.34127 0.34164 0.34200 0.34244 0.34360 0.34437 0.34442 0.34456 0.34513 0.34726 0.34786 0.35283 0.35431 0.35481 0.35494 0.38886 0.39444 0.42522 0.45601 0.46584 0.47113 0.48259 0.83521</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-8.46960237e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="218">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="218">2.05287 2.62915 2.63687 2.65464 2.05371 2.62534 2.05033 3.10030 2.64004 2.05359 2.62803 2.39920 3.10019 3.07869 1.99882 2.07550 2.08083 2.07747 2.07469 2.07952 2.07582 2.78488 2.82461 2.82435 2.87944 2.06216 2.06704 2.87687 2.06089 2.06826 2.89189 2.06621 2.07278 2.89193 2.06616 2.07280 2.06574 2.07420 2.09179 2.08682 2.10457 2.13847 2.07727 2.06744 2.08020 2.10667 2.09632 2.15690 1.99248 2.13299 2.10134 2.06267 2.11916 1.88603 1.91182 1.95868 1.88097 1.86346 1.95923 1.94158 1.99904 1.93949 1.85798 1.86515 1.85289 1.94050 1.95395 1.97864 1.85192 1.86893 1.86269 2.18796 2.00421 2.09101 1.75506 1.85301 1.90101 1.99180 1.98216 1.96201 1.92129 1.85919 1.87877 1.95728 1.94711 1.89647 1.92477 1.86103 1.87028 1.96102 1.94697 1.89554 1.94400 1.89173 1.90120 1.93876 1.91867 1.86743 1.93997 1.89224 1.90196 1.93890 1.92155 1.86731 1.92691 1.92229 1.91100 1.92366 1.91053 1.86851 -3.14025 0.00281 0.00285 -3.13727 -3.13906 0.00147 0.00102 3.14156 3.09528 -0.00388 -0.04778 3.13625 -3.14105 -0.00343 0.00159 3.13921 2.67243 -1.56602 0.62245 -0.51493 1.52981 -2.56491 0.00132 3.13964 -3.09848 0.03983 0.00229 -3.13587 3.13987 0.00171 -3.13439 -1.02661 1.07289 -1.08647 1.02131 3.12081 0.96065 3.06843 -1.11526 3.05913 -1.15603 0.95245 0.99574 3.06377 -1.11094 -1.06180 1.00623 3.11471 0.09262 2.06822 -1.93505 -3.05205 -1.07645 1.20346 -1.06784 1.05812 3.08961 -2.98433 -0.85838 1.17311 1.00908 3.13503 -1.11666 1.03551 -1.09814 -3.12534 2.97548 0.84182 -1.18538 -1.01308 3.13644 1.10924 -0.97358 -3.11155 1.14562 -3.04015 1.10506 -0.92096 1.11103 -1.02695 -3.05296 0.97694 3.11285 -1.14378 3.05054 -1.09674 0.92982 -1.09922 1.03668 3.06324 0.95465 3.08304 -1.14996 3.06532 -1.08947 0.96071 -1.15434 0.97405 3.02423 -0.95439 -3.08197 1.15050 -3.06306 1.09255 -0.95817 1.15485 -0.97273 -3.02345</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">0.000017 0.000003 0.001140 0.000248</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">-8.258934e-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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 5 6 7 8 10 21 9 21 11 13 17 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.0863 1.3913 1.3954 1.4048 1.0868 1.3893 1.085 1.6406 1.397 1.0867 1.3907 1.2696 1.6406 1.6292 1.0577 1.0983 1.1011 1.0993 1.0979 1.1004 1.0985 1.4737 1.4947 1.4946 1.5237 1.0912 1.0938 1.5224 1.0906 1.0945 1.5303 1.0934 1.0969 1.5303 1.0934 1.0969 1.0931 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 12 12 12 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 17 17 17 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 28 28 28 28 28 28 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 21 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">119.8507 119.5662 120.5831 122.5255 119.0189 118.4556 119.1867 120.7031 120.1102 123.5815 114.1608 122.2113 120.3979 118.1825 121.4192 108.0618 109.5392 112.224 107.7718 106.7683 112.2558 111.2442 114.5367 111.1243 106.4545 106.8655 106.1627 111.1822 111.9533 113.3677 106.1071 107.0816 106.7243 125.3609 114.8329 119.806 100.5573 106.1698 108.9196 114.1216 113.5694 112.4149 110.0818 106.5238 107.6457 112.1438 111.5612 108.6595 110.281 106.6289 107.1589 112.3585 111.5533 108.6065 111.3828 108.3882 108.9307 111.0828 109.9315 106.9959 111.1524 108.4173 108.9742 111.0906 110.0965 106.9889 110.4038 110.1392 109.492 110.2177 109.4652 107.0576</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 5 7 7 7 12 12 12 21 21 21 24 24 24 12 12 12 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 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 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 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 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-179.9232 0.1613 0.1633 -179.7522 -179.855 0.0844 0.0587 179.9981 177.3464 -0.2221 -2.7377 179.6938 -179.9691 -0.1966 0.0912 179.8637 153.1189 -89.7261 35.6639 -29.5033 87.6517 -146.9583 0.0757 179.8879 -177.5301 2.282 0.1312 -179.6723 179.9013 0.0978 -179.5873 -58.8205 61.472 -62.2502 58.5165 178.8091 55.041 175.8078 -63.8996 175.275 -66.2355 54.5712 57.0516 175.5412 -63.6521 -60.8367 57.6529 178.4596 5.3069 118.5003 -110.8704 -174.8697 -61.6763 68.953 -61.1826 60.6256 177.0214 -170.9896 -49.1814 67.2145 57.8158 179.624 -63.9801 59.3306 -62.919 -179.0691 170.4824 48.2328 -67.9172 -58.0454 179.705 63.5549 -55.7819 -178.2789 65.6391 -174.1878 63.3152 -52.7668 63.6571 -58.8399 -174.922 55.9747 178.3531 -65.5338 174.7832 -62.8384 53.2747 -62.9808 59.3977 175.5107 54.6975 176.6452 -65.8878 175.6299 -62.4223 55.0446 -66.1389 55.8088 173.2758 -54.6826 -176.584 65.9187 -175.5002 62.5983 -54.8989 66.1678 -55.7336</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">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">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">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">7</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">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">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">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="H"
                                 id="a1"
                                 x3="0.35951"
                                 y3="0.518176"
                                 z3="0.105779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.434227"
                                 y3="0.375579"
                                 z3="0.14531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.285645"
                                 y3="1.456703"
                                 z3="-0.049049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.95805"
                                 y3="-0.88879"
                                 z3="0.396946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.677694"
                                 y3="1.31634"
                                 z3="-0.008858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="1.856492"
                                 y3="2.437212"
                                 z3="-0.234378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.334946"
                                 y3="-1.060389"
                                 z3="0.446645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.298628"
                                 y3="-1.735436"
                                 z3="0.552354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.753677"
                                 y3="-2.042919"
                                 z3="0.639764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a10"
                                 x3="4.649196"
                                 y3="2.572558"
                                 z3="-0.270001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="5.475512"
                                 y3="2.287875"
                                 z3="0.487283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="5.783982"
                                 y3="1.006735"
                                 z3="-0.086334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.304518"
                                 y3="2.632999"
                                 z3="-1.739519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="6.039602"
                                 y3="3.439081"
                                 z3="-1.842452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="5.785172"
                                 y3="1.698029"
                                 z3="-2.047502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.508203"
                                 y3="2.829706"
                                 z3="-2.468483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.138546"
                                 y3="3.970978"
                                 z3="0.342656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.884248"
                                 y3="4.769183"
                                 z3="0.261924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.262659"
                                 y3="4.303876"
                                 z3="-0.229521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.824519"
                                 y3="3.900091"
                                 z3="1.389229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.174308"
                                 y3="0.030937"
                                 z3="0.239943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="5.610728"
                                 y3="-0.104738"
                                 z3="0.270381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.181823"
                                 y3="-0.270756"
                                 z3="1.613033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.121338"
                                 y3="-1.103612"
                                 z3="-0.680355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.700306"
                                 y3="-0.141488"
                                 z3="1.558386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.747391"
                                 y3="0.497452"
                                 z3="2.256996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.906469"
                                 y3="-1.250897"
                                 z3="2.032577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.636031"
                                 y3="-0.996453"
                                 z3="-0.800508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.636976"
                                 y3="-0.926877"
                                 z3="-1.642188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.83863"
                                 y3="-2.115625"
                                 z3="-0.348004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="8.300223"
                                 y3="-1.139678"
                                 z3="0.568541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.109272"
                                 y3="-0.294157"
                                 z3="2.560748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.959939"
                                 y3="0.879218"
                                 z3="1.255032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.997214"
                                 y3="-1.763656"
                                 z3="-1.490591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.888828"
                                 y3="-0.022981"
                                 z3="-1.236389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="9.380656"
                                 y3="-0.994712"
                                 z3="0.487612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.14168"
                                 y3="-2.159292"
                                 z3="0.941956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H22BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.95679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C13H22BN/c1-14(2)12-8-4-5-9-13(12)15-10-6-3-7-11-15/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HHB4HHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s12s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.3595,.5182,.1058;1.4342,.3756,.1453;2.2856,1.4567,-.049;1.9581,-.8888,.3969;3.6777,1.3163,-.0089;1.8565,2.4372,-.2344;3.3349,-1.0604,.4466;1.2986,-1.7354,.5524;3.7537,-2.0429,.6398;4.6492,2.5726,-.27;5.4755,2.2879,.4873;5.784,1.0067,-.0863;5.3045,2.633,-1.7395;6.0396,3.4391,-1.8425;5.7852,1.698,-2.0475;4.5082,2.8297,-2.4685;4.1385,3.971,.3427;4.8842,4.7692,.2619;3.2627,4.3039,-.2295;3.8245,3.9001,1.3892;4.1743,.0309,.2399;5.6107,-.1047,.2704;6.1818,-.2708,1.613;6.1213,-1.1036,-.6804;7.7003,-.1415,1.5584;5.7474,.4975,2.257;5.9065,-1.2509,2.0326;7.636,-.9965,-.8005;5.637,-.9269,-1.6422;5.8386,-2.1156,-.348;8.3002,-1.1397,.5685;8.1093,-.2942,2.5607;7.9599,.8792,1.255;7.9972,-1.7637,-1.4906;7.8888,-.023,-1.2364;9.3807,-.9947,.4876;8.1417,-2.1593,.942;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.168634 4.307643 3.807972 1.093114 2.530827 2.473658 2.533471 2.478305 0.000000 8.272255 7.214578 6.953464 6.336284 5.736832 7.874973 4.955564 6.867227 4.399936 6.004722 5.205043 4.079197 6.181088 6.596472 5.419310 7.051479 7.346050 7.686161 8.182283 7.453459 4.585844 3.328351 2.803204 2.797881 2.155534 3.810543 2.647792 2.155007 3.803970 2.640065 1.097355 2.469872 3.059998 2.468742 3.061527 1.760039 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8333555 0.4517005 0.3523016</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-10.31064 -10.30734 -10.30152 -10.29161 -10.28896 -10.27851 -10.26237 -10.22333 -10.21366 -6.73357 -1.11922 -0.95301 -0.92163 -0.89218 -0.84169 -0.83752 -0.77430 -0.76011 -0.75669 -0.72481 -0.71442 -0.69015 -0.67375 -0.63319 -0.60454 -0.59198 -0.58296 -0.56304 -0.53763 -0.53119 -0.52682 -0.51818 -0.50419 -0.50069 -0.47383 -0.47157 -0.45987 -0.45450 -0.44902 -0.43967 -0.42950 -0.42678 -0.42292 -0.41912 -0.41570 -0.41186 -0.34748 -0.33428 -0.32347 -0.31005 -0.29114</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="264">0.06690 0.07837 0.13943 0.14827 0.16853 0.18550 0.18895 0.19632 0.20816 0.21531 0.21998 0.22325 0.22631 0.23598 0.24690 0.24940 0.25314 0.25464 0.26976 0.27178 0.27720 0.28465 0.29429 0.29663 0.30136 0.31091 0.31428 0.32393 0.33125 0.33663 0.34171 0.34700 0.36449 0.39474 0.40529 0.42131 0.43537 0.45827 0.48314 0.55367 0.56559 0.57541 0.58006 0.59285 0.60211 0.60550 0.61029 0.62351 0.63147 0.64314 0.65433 0.66605 0.67483 0.67960 0.69686 0.70376 0.70881 0.71518 0.72096 0.72730 0.73410 0.74590 0.74830 0.76898 0.77584 0.78805 0.81994 0.83250 0.84203 0.84737 0.85254 0.87836 0.88231 0.88344 0.89386 0.90790 0.91062 0.91994 0.92783 0.93194 0.94144 0.94444 0.95018 0.96185 0.97908 0.98581 0.99265 0.99996 1.01128 1.01883 1.01958 1.02618 1.02926 1.03167 1.04767 1.05996 1.06533 1.07782 1.10082 1.11266 1.12218 1.14546 1.15930 1.17790 1.20792 1.21494 1.22952 1.24280 1.25570 1.27505 1.29789 1.30738 1.33663 1.34328 1.37097 1.42504 1.43612 1.45766 1.48421 1.49496 1.49990 1.50567 1.52859 1.55877 1.57038 1.57816 1.59800 1.62329 1.64177 1.66221 1.67425 1.70202 1.70580 1.75898 1.76795 1.78720 1.80574 1.82331 1.85902 1.86434 1.86796 1.88326 1.89649 1.91203 1.92056 1.93819 1.95023 1.95744 1.96346 1.97619 2.00233 2.01913 2.02218 2.02401 2.03704 2.04807 2.05659 2.09394 2.09819 2.12902 2.14243 2.14900 2.16734 2.17396 2.18208 2.18664 2.19481 2.20000 2.21131 2.22857 2.22891 2.24105 2.24793 2.25785 2.26433 2.27372 2.29109 2.30028 2.31508 2.34450 2.36496 2.37217 2.37777 2.38965 2.39610 2.40993 2.42208 2.43011 2.44114 2.45999 2.46591 2.47796 2.48254 2.48616 2.51431 2.52749 2.53632 2.54060 2.56268 2.57500 2.57726 2.59787 2.61013 2.61812 2.62823 2.64088 2.66151 2.67583 2.68264 2.69561 2.71210 2.71752 2.74290 2.75929 2.78781 2.80559 2.81552 2.83201 2.84527 2.85296 2.86967 2.87926 2.88986 2.89700 2.92911 2.93442 2.94946 2.95678 2.96805 2.98204 2.98656 3.00548 3.01237 3.02405 3.02821 3.04607 3.06938 3.11230 3.15888 3.18588 3.28094 3.30677 3.33626 3.34648 3.35577 3.37241 3.37947 3.39371 3.40758 3.40834 3.43007 3.45713 3.51290 3.54073 3.56980 3.58976 3.59171 3.59637 3.60923 3.61210 3.62385 3.65409 3.66506 3.98432</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:string"
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                            size="320">1   H  1S|2S|3PX|3PY|3PZ|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   H  1S|2S|3PX|3PY|3PZ|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8   H  1S|2S|3PX|3PY|3PZ|9   H  1S|2S|3PX|3PY|3PZ|10  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11  H  1S|2S|3PX|3PY|3PZ|12  H  1S|2S|3PX|3PY|3PZ|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14  H  1S|2S|3PX|3PY|3PZ|15  H  1S|2S|3PX|3PY|3PZ|16  H  1S|2S|3PX|3PY|3PZ|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18  H  1S|2S|3PX|3PY|3PZ|19  H  1S|2S|3PX|3PY|3PZ|20  H  1S|2S|3PX|3PY|3PZ|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22  N  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  H  1S|2S|3PX|3PY|3PZ|27  H  1S|2S|3PX|3PY|3PZ|28  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29  H  1S|2S|3PX|3PY|3PZ|30  H  1S|2S|3PX|3PY|3PZ|31  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="320">0.53425 0.33039 0.00741 0.00199 0.00256 1.99657 0.68005 0.74637 0.75509 0.55545 0.49121 0.24729 0.18245 0.41787 0.00309 0.00257 0.00650 0.01342 0.00994 1.99657 0.67757 0.75899 0.73796 0.56034 0.52768 0.21461 0.25948 0.43275 0.00269 0.00514 0.00309 0.01109 0.01396 1.99650 0.67551 0.74523 0.74425 0.57995 0.50169 0.20879 0.23932 0.43430 0.00290 0.00520 0.00385 0.01038 0.01259 1.99704 0.68223 0.77085 0.76435 0.49865 0.52113 0.15697 0.13838 0.34845 0.00300 0.00568 0.00556 0.01260 0.00798 0.53260 0.34120 0.00257 0.00688 0.00271 1.99653 0.67661 0.76039 0.73266 0.57734 0.47030 0.20131 0.22973 0.43362 0.00281 0.00700 0.00334 0.00966 0.01216 0.53317 0.32824 0.00397 0.00531 0.00288 0.53222 0.33872 0.00271 0.00663 0.00298 1.99705 0.50045 0.52831 0.55217 0.55310 0.19391 0.14494 0.17003 0.11436 0.01077 0.01497 0.00987 0.00790 0.01526 0.54597 0.66350 0.00271 0.00231 0.00327 0.40631 0.23739 0.00356 0.01988 0.00342 1.99669 0.64501 0.68589 0.66611 0.74091 0.62352 0.34893 0.31855 0.40571 0.00419 0.00692 0.00298 0.00245 0.00831 0.52380 0.37394 0.00415 0.00466 0.00307 0.52985 0.41139 0.00331 0.00527 0.00371 0.52347 0.38013 0.00480 0.00246 0.00483 1.99671 0.64462 0.68195 0.72681 0.68354 0.62669 0.34415 0.40266 0.33366 0.00741 0.00530 0.00183 0.00259 0.00781 0.52526 0.38459 0.00453 0.00490 0.00250 0.52537 0.39477 0.00500 0.00353 0.00369 0.52621 0.38706 0.00281 0.00299 0.00610 1.99665 0.67460 0.62639 0.78867 0.64865 0.41703 0.07516 0.17395 0.43871 0.00457 0.00602 0.00691 0.02041 0.01565 1.99738 0.76356 0.83762 0.85717 0.81768 0.85577 0.43338 0.49352 0.41117 0.01054 0.01100 0.00867 0.01126 0.00643 1.99676 0.65969 0.71673 0.74543 0.61399 0.54264 0.24126 0.35934 0.16908 0.01133 0.01165 0.00966 0.00927 0.00675 1.99675 0.65914 0.72375 0.66849 0.68338 0.54404 0.25146 0.24595 0.27470 0.00833 0.01020 0.01055 0.01167 0.00814 1.99686 0.64628 0.67756 0.71150 0.71587 0.59327 0.23281 0.31660 0.32536 0.00931 0.00563 0.00544 0.01110 0.00539 0.52497 0.28031 0.00274 0.00485 0.00336 0.52410 0.30859 0.00231 0.00607 0.00240 1.99686 0.64653 0.67771 0.72074 0.70668 0.59228 0.22945 0.36759 0.27606 0.00671 0.00667 0.00951 0.00998 0.00410 0.52703 0.28273 0.00300 0.00189 0.00600 0.52501 0.31085 0.00238 0.00629 0.00213 1.99680 0.64589 0.71236 0.70073 0.68497 0.58790 0.33135 0.29904 0.23942 0.00899 0.00597 0.00830 0.01150 0.00289 0.52729 0.31196 0.00281 0.00232 0.00611 0.52541 0.31198 0.00235 0.00635 0.00250 0.52731 0.31196 0.00267 0.00454 0.00404 0.52601 0.31612 0.00236 0.00593 0.00290 0.52882 0.31708 0.00676 0.00230 0.00214 0.52846 0.33737 0.00227 0.00620 0.00268</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9234 -7.8754 1.5841</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.9401</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-44.7903 -109.4415 -94.2771</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-39.5245 10.1503 0.6230</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">38.0460 -26.6052 -11.4408 -39.5245 10.1503 0.6230</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-943.8481 -232.2748 -18.8021 -532.2643 -255.8527 54.6756 -450.3637 -62.2009 -9.1231 8.8620</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12539.8280 -2144.6322 -595.6777 -1591.2754 227.1200 -834.1090 85.3266 -109.5615 119.5894 -3310.3482 -2678.4908 -435.9675 96.8190 -53.9644 -226.0065</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="H"
                                 id="a1"
                                 x3="0.383017"
                                 y3="0.52578"
                                 z3="0.13785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.45931"
                                 y3="0.387906"
                                 z3="0.189842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.307611"
                                 y3="1.465659"
                                 z3="-0.04364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.978292"
                                 y3="-0.871449"
                                 z3="0.49273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.706726"
                                 y3="1.350533"
                                 z3="0.007489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="1.87595"
                                 y3="2.43619"
                                 z3="-0.273472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.35587"
                                 y3="-1.038187"
                                 z3="0.560162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.318552"
                                 y3="-1.71326"
                                 z3="0.675186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.78129"
                                 y3="-2.010442"
                                 z3="0.793997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a10"
                                 x3="4.731787"
                                 y3="2.587696"
                                 z3="-0.324573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="5.811097"
                                 y3="2.386552"
                                 z3="0.313012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="5.924803"
                                 y3="0.935981"
                                 z3="0.23785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.088991"
                                 y3="2.589575"
                                 z3="-1.925765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="5.780963"
                                 y3="3.404277"
                                 z3="-2.178187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="5.553884"
                                 y3="1.660875"
                                 z3="-2.291657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.184997"
                                 y3="2.739206"
                                 z3="-2.533194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.148782"
                                 y3="4.023125"
                                 z3="0.179255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.882073"
                                 y3="4.825451"
                                 z3="0.024689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.248555"
                                 y3="4.320509"
                                 z3="-0.379412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.878145"
                                 y3="4.034045"
                                 z3="1.243812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.163952"
                                 y3="0.067078"
                                 z3="0.316402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="5.630127"
                                 y3="-0.071055"
                                 z3="0.371395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.155009"
                                 y3="-0.484544"
                                 z3="1.70845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.195127"
                                 y3="-0.892992"
                                 z3="-0.741695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.675301"
                                 y3="-0.384024"
                                 z3="1.727607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.689847"
                                 y3="0.175772"
                                 z3="2.442227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.817448"
                                 y3="-1.508106"
                                 z3="1.895097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.714299"
                                 y3="-0.794824"
                                 z3="-0.751607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.749176"
                                 y3="-0.518388"
                                 z3="-1.663732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.859784"
                                 y3="-1.922967"
                                 z3="-0.584915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="8.303077"
                                 y3="-1.206053"
                                 z3="0.599756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.030974"
                                 y3="-0.721215"
                                 z3="2.705001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.963558"
                                 y3="0.669546"
                                 z3="1.627514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.096171"
                                 y3="-1.428747"
                                 z3="-1.556441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.003531"
                                 y3="0.235848"
                                 z3="-0.990789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="9.388008"
                                 y3="-1.072392"
                                 z3="0.595547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.110753"
                                 y3="-2.272685"
                                 z3="0.773173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H22BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.95679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C13H22BN/c1-14(2)12-8-4-5-9-13(12)15-10-6-3-7-11-15/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HHB4HHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s12s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.383,.5258,.1379;1.4593,.3879,.1898;2.3076,1.4657,-.0436;1.9783,-.8714,.4927;3.7067,1.3505,.0075;1.876,2.4362,-.2735;3.3559,-1.0382,.5602;1.3186,-1.7133,.6752;3.7813,-2.0104,.794;4.7318,2.5877,-.3246;5.8111,2.3866,.313;5.9248,.936,.2379;5.089,2.5896,-1.9258;5.781,3.4043,-2.1782;5.5539,1.6609,-2.2917;4.185,2.7392,-2.5332;4.1488,4.0231,.1793;4.8821,4.8255,.0247;3.2486,4.3205,-.3794;3.8781,4.034,1.2438;4.164,.0671,.3164;5.6301,-.0711,.3714;6.155,-.4845,1.7085;6.1951,-.893,-.7417;7.6753,-.384,1.7276;5.6898,.1758,2.4422;5.8174,-1.5081,1.8951;7.7143,-.7948,-.7516;5.7492,-.5184,-1.6637;5.8598,-1.923,-.5849;8.3031,-1.2061,.5998;8.031,-.7212,2.705;7.9636,.6695,1.6275;8.0962,-1.4287,-1.5564;8.0035,.2358,-.9908;9.388,-1.0724,.5955;8.1108,-2.2727,.7732;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.086333 0.000000 2.149505 1.391287 0.000000 2.150138 1.395371 2.420376 0.000000 3.426989 2.451690 1.404775 2.856597 0.000000 2.459208 2.140961 1.086776 3.396765 2.146935 0.000000 3.385586 2.401628 2.780768 1.389269 2.476798 3.867350 0.000000 2.485409 2.161081 3.405948 1.084985 3.941576 4.292852 2.149330 0.000000 4.290829 3.392443 3.867382 2.153803 3.452580 4.954022 1.086711 2.483447 0.000000 4.834991 3.976532 2.685987 4.496155 1.640606 2.860310 3.977805 5.581032 4.826750 0.000000 5.740838 4.790387 3.640009 5.033614 2.365388 3.978921 4.221145 6.092831 4.866726 1.269600 0.000000 5.557846 4.499257 3.666589 4.348185 2.268212 4.348020 3.255862 5.331724 3.685831 2.113710 1.456961 0.000000 5.537504 4.743177 3.541420 5.244449 2.680178 3.616245 4.726965 6.284548 5.501576 1.640552 2.361097 2.848540 0.000000 6.541223 5.777780 4.514278 6.314740 3.646574 4.451321 5.754574 7.365055 6.492438 2.281109 2.691235 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6.291942 5.306381 4.064356 2.751586 2.146934 3.343953 1.096869 2.465225 3.069130 2.804768 4.140891 4.005225 2.165510 1.760608 0.000000 8.135327 7.099131 6.646322 6.475965 5.425634 7.434709 5.206055 7.141234 4.947841 5.382229 4.824202 3.677806 5.032538 5.394894 4.068111 5.798549 6.951075 7.207315 7.611749 7.448172 4.605148 3.411928 3.913968 2.136542 3.471822 4.935000 4.136664 1.093363 2.519653 2.487879 2.177519 4.320271 3.815494 0.000000 7.709093 6.651604 5.903646 6.303208 4.549903 6.550060 5.062545 7.159848 5.104762 4.084034 3.336494 2.514130 3.861185 4.048292 3.118289 4.819442 5.529156 5.642619 6.298256 6.036435 4.059507 2.753685 3.349908 2.146311 2.807428 4.140331 4.018541 1.096880 2.470595 3.069342 2.167635 3.817798 2.654280 1.760517 0.000000 9.157157 8.072257 7.548662 7.413153 6.204301 8.336447 6.032339 8.095256 5.688112 5.993602 4.983815 4.019366 6.184542 6.383177 5.523332 7.168586 7.320320 7.444050 8.229630 7.540195 5.354165 3.895458 3.469352 3.466250 2.165358 4.317932 3.824602 2.166373 4.318838 3.816456 1.093142 2.532718 2.475553 2.535130 2.478857 0.000000 8.243358 7.187539 6.951178 6.296760 5.754080 7.883003 4.917141 6.815904 4.337449 6.020446 5.216192 3.919246 6.329051 6.809284 5.603897 7.173750 7.462385 7.833782 8.272825 7.609949 4.610897 3.340974 2.810182 2.804996 2.160463 3.826418 2.665060 2.160140 3.820093 2.652088 1.097618 2.478988 3.067293 2.477811 3.068517 1.761714 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8216049 0.4442787 0.3481361</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">1 6 6 6 6 1 6 1 1 5 1 1 6 1 1 1 6 1 1 1 6 7 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001325795 -0.000464196 0.000033343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001265749 0.001501301 0.001017483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002826336 -0.007445140 0.001515238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000505787 -0.001296998 -0.000073396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012541837 0.005697588 -0.012178890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001158579 0.000481478 -0.000527766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005568753 -0.003311853 0.002080985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000206183 -0.000855958 0.000039659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000533797 -0.001763101 0.000809764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003243955 -0.000754339 0.002581262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046343530 -0.009646573 0.025932695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007953079 -0.038786296 0.026413870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010098701 0.003468488 -0.010175216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001089476 -0.000623928 0.001245623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002667181 -0.002449554 -0.004097080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001555353 -0.000417721 -0.004760515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011932816 0.003099297 -0.008785966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001432067 -0.000525521 0.000143394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002820267 0.005845900 0.000854462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000229208 -0.000291610 0.001150595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035621150 -0.001588605 0.003616735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001281846 0.044635001 -0.024511498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008990198 0.002411633 0.017986802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008739349 -0.008594761 -0.013597231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001448157 0.000779537 -0.001712255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008838 0.000532991 -0.002059720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003553114 0.002469186 -0.006723842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001478756 0.000847428 0.000969350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001121394 0.001184202 0.000545363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000694710 0.006010679 0.002032486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000692746 -0.001425916 0.000714370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000956806 0.000188612 0.000280502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000300079 0.000831530 0.000332723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000897438 0.000002307 -0.000386825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000193652 0.000541924 -0.000625069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000069791 0.000268013 -0.000172951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000150666 -0.000555024 0.000091518</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046343530</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009940308</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">-588.076612076</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT75660.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jul  5 15:00:06 2021</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">H C C C C H C H H B H H C H H H C H H H C N C C C H H C H H C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.123399 -0.107849 -0.201920 -0.160450 0.087124 0.114041 -0.113462 0.126424 0.116739 0.186899 -0.217762 0.329436 -0.456172 0.090387 0.046463 0.084305 -0.465718 0.078235 0.067647 0.074834 0.106622 -0.515138 -0.093616 -0.096539 -0.252974 0.183775 0.156535 -0.250876 0.179353 0.153346 -0.236107 0.149510 0.151416 0.149492 0.146683 0.142898 0.123018</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <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  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">27  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">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  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">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  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">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>
                        </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="320">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="320">1   H  1S|2S|3PX|3PY|3PZ|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   H  1S|2S|3PX|3PY|3PZ|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8   H  1S|2S|3PX|3PY|3PZ|9   H  1S|2S|3PX|3PY|3PZ|10  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11  H  1S|2S|3PX|3PY|3PZ|12  H  1S|2S|3PX|3PY|3PZ|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14  H  1S|2S|3PX|3PY|3PZ|15  H  1S|2S|3PX|3PY|3PZ|16  H  1S|2S|3PX|3PY|3PZ|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18  H  1S|2S|3PX|3PY|3PZ|19  H  1S|2S|3PX|3PY|3PZ|20  H  1S|2S|3PX|3PY|3PZ|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22  N  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  H  1S|2S|3PX|3PY|3PZ|27  H  1S|2S|3PX|3PY|3PZ|28  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29  H  1S|2S|3PX|3PY|3PZ|30  H  1S|2S|3PX|3PY|3PZ|31  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="320">0.53332 0.32916 0.00740 0.00197 0.00256 1.99656 0.67950 0.74527 0.74880 0.56115 0.49020 0.24528 0.18604 0.41605 0.00327 0.00266 0.00638 0.01315 0.00976 1.99655 0.67780 0.75592 0.73607 0.56207 0.53323 0.21309 0.26439 0.42851 0.00272 0.00529 0.00325 0.01093 0.01339 1.99650 0.67599 0.74502 0.74072 0.58020 0.50505 0.20932 0.24600 0.42873 0.00299 0.00537 0.00387 0.01022 0.01239 1.99695 0.68395 0.76759 0.75444 0.50026 0.53798 0.14780 0.14710 0.33714 0.00318 0.00546 0.00558 0.01255 0.00739 0.53196 0.34011 0.00258 0.00682 0.00276 1.99652 0.67625 0.75952 0.72867 0.58352 0.46755 0.20888 0.22559 0.43189 0.00282 0.00696 0.00353 0.00939 0.01208 0.53269 0.32685 0.00398 0.00528 0.00289 0.53055 0.33481 0.00269 0.00655 0.00306 1.99664 0.49466 0.48976 0.53414 0.52352 0.24920 0.14030 0.14686 0.16844 0.01284 0.01107 0.00831 0.00871 0.01386 0.52289 0.69177 0.00263 0.00162 0.00165 0.46271 0.19669 0.00413 0.02099 0.00327 1.99666 0.64729 0.67587 0.66489 0.73631 0.62493 0.33832 0.32303 0.41096 0.00286 0.00708 0.00415 0.00326 0.00717 0.52376 0.38296 0.00394 0.00470 0.00325 0.52739 0.41748 0.00317 0.00525 0.00362 0.52327 0.38681 0.00528 0.00246 0.00419 1.99661 0.64426 0.67928 0.72739 0.67845 0.63652 0.34485 0.41061 0.33342 0.00770 0.00489 0.00168 0.00286 0.00715 0.52433 0.38764 0.00445 0.00490 0.00257 0.52427 0.39488 0.00512 0.00332 0.00359 0.52496 0.39315 0.00272 0.00300 0.00617 1.99665 0.67690 0.60526 0.78885 0.65291 0.43691 0.10131 0.17011 0.43452 0.00476 0.00532 0.00710 0.02037 0.01433 1.99732 0.76608 0.83209 0.87689 0.80936 0.84074 0.45253 0.47085 0.40715 0.01118 0.01094 0.00713 0.01042 0.00696 1.99677 0.66040 0.72154 0.73544 0.60919 0.55150 0.24739 0.34692 0.18352 0.01128 0.01079 0.00867 0.00914 0.00763 1.99679 0.66125 0.71903 0.69204 0.65506 0.55132 0.24152 0.28835 0.24130 0.00922 0.01039 0.00947 0.01015 0.00828 1.99685 0.64591 0.67566 0.71478 0.71429 0.59633 0.23019 0.33460 0.31331 0.01002 0.00545 0.00498 0.01117 0.00518 0.52631 0.27768 0.00288 0.00393 0.00400 0.52785 0.30467 0.00252 0.00658 0.00176 1.99685 0.64595 0.67697 0.72011 0.70826 0.59614 0.23127 0.36235 0.28285 0.00824 0.00624 0.00753 0.01029 0.00453 0.52543 0.28002 0.00282 0.00259 0.00568 0.52782 0.30641 0.00248 0.00657 0.00177 1.99680 0.64590 0.71345 0.70202 0.68126 0.58915 0.33406 0.30347 0.23132 0.01024 0.00589 0.00677 0.01175 0.00276 0.52670 0.30879 0.00268 0.00268 0.00591 0.52507 0.30972 0.00243 0.00658 0.00218 0.52663 0.30856 0.00276 0.00381 0.00470 0.52500 0.30997 0.00243 0.00639 0.00236 0.52852 0.31470 0.00681 0.00229 0.00211 0.52799 0.33503 0.00231 0.00660 0.00223</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">H C C C C H C H H B H H C H H H C H H H C N C C C H H C H H C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.125575 -0.104054 -0.203202 -0.162368 0.092627 0.115768 -0.113184 0.128304 0.122337 0.201698 -0.220556 0.312203 -0.442772 0.081401 0.043099 0.078003 -0.475678 0.076109 0.068813 0.070004 0.084698 -0.499624 -0.100191 -0.094157 -0.258729 0.185192 0.156631 -0.257576 0.183460 0.154956 -0.234837 0.153243 0.154030 0.153530 0.153845 0.145562 0.125842</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">52 53 54 55 56 57 58 59 60 61</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">-0.341050 -0.330377 -0.324481 -0.316775 -0.294008 0.066137 0.076818 0.139076 0.152900 0.175855</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.078489 1.339441 1.169410 1.074989 1.186320 1.367853 1.354630 1.002714 0.913447 0.974356</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.839793077753D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9746 -8.5216 2.2591</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.6705</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-43.0810 -111.5605 -94.2827</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-43.2740 13.4966 0.9706</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">39.8937 -28.5858 -11.3080 -43.2740 13.4966 0.9706</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-921.6551 -241.4637 -19.1033 -544.8523 -279.4153 70.6155 -449.0898 -65.6246 -6.1496 9.6481</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12303.7316 -2182.4094 -677.5823 -1728.3969 289.5420 -863.3508 147.9628 -123.0183 178.4317 -3384.0343 -2672.7640 -453.5083 110.5794 -44.7796 -235.9245</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-588.0766121</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.046E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.039E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">29.6600175,-21.2528059,-8.4072115,-32.1731494,10.0343554,0.7216204</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H22B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5637107 -3.3526544 0.8887812</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="0.38301667"
                        y3="0.52577998"
                        z3="0.13784977">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000662 0.000001310 -0.000002768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002332 -0.000010832 0.000002579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003465 0.000012206 -0.000004518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007539 0.000002421 -0.000003079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017799 -0.000006823 -0.000002484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001679 -0.000001734 -0.000001324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001085 0.000005524 -0.000002826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000058 -0.000000434 -0.000000245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001898 0.000000218 -0.000000104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000022245 -0.000000118 -0.000001332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012422 0.000000595 0.000001873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004759 0.000012396 -0.000001767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003960 -0.000005198 -0.000002200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001316 -0.000000497 -0.000004897</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000456 -0.000000909 0.000003210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000969 0.000000654 -0.000002656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003579 -0.000001550 -0.000002482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000580 0.000001902 0.000001189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001467 0.000000820 -0.000000027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001012 -0.000000855 0.000000138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001188 -0.000012491 0.000009014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000014048 -0.000007674 -0.000021934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011610 -0.000006066 0.000025981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003744 0.000009307 0.000012209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004619 0.000001032 -0.000005331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000409 0.000004051 -0.000002943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002335 0.000004444 -0.000005344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001399 -0.000002689 0.000000727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000646 -0.000000350 -0.000002269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000079 -0.000000403 -0.000001146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000702 0.000003800 0.000002647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000633 -0.000000072 0.000003091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000083 -0.000000195 0.000002248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000786 -0.000000047 0.000001034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002163 -0.000000354 0.000001444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000193 -0.000000771 0.000002939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000017 -0.000000618 0.000001356</array>
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                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.4593099"
                        y3="0.3879063"
                        z3="0.18984221"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.30761051"
                        y3="1.46565946"
                        z3="-0.04364007"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.97829221"
                        y3="-0.87144915"
                        z3="0.49272956"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.70672586"
                        y3="1.35053333"
                        z3="0.00748907"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.8759503"
                        y3="2.43618966"
                        z3="-0.27347216"/>
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                        id="a7"
                        x3="3.35586979"
                        y3="-1.03818654"
                        z3="0.56016236"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.31855241"
                        y3="-1.7132604"
                        z3="0.67518648"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.78128975"
                        y3="-2.0104417"
                        z3="0.79399679"/>
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                        id="a10"
                        x3="4.73178739"
                        y3="2.58769622"
                        z3="-0.32457347"/>
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                        id="a11"
                        x3="5.8110975"
                        y3="2.38655224"
                        z3="0.31301228"/>
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                        id="a12"
                        x3="5.92480266"
                        y3="0.93598085"
                        z3="0.23784972"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.08899121"
                        y3="2.58957488"
                        z3="-1.92576478"/>
                  <atom elementType="H"
                        id="a14"
                        x3="5.78096283"
                        y3="3.40427727"
                        z3="-2.17818701"/>
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                        id="a15"
                        x3="5.55388449"
                        y3="1.6608747"
                        z3="-2.29165737"/>
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                        id="a16"
                        x3="4.18499683"
                        y3="2.73920635"
                        z3="-2.53319418"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.14878202"
                        y3="4.02312539"
                        z3="0.17925512"/>
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                        x3="4.88207292"
                        y3="4.8254509"
                        z3="0.02468916"/>
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                        z3="-0.37941227"/>
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                        id="a20"
                        x3="3.87814474"
                        y3="4.03404461"
                        z3="1.24381206"/>
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                        id="a21"
                        x3="4.16395181"
                        y3="0.06707763"
                        z3="0.31640243"/>
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                        id="a22"
                        x3="5.63012721"
                        y3="-0.07105537"
                        z3="0.37139518"/>
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                        id="a23"
                        x3="6.15500936"
                        y3="-0.48454446"
                        z3="1.70844989"/>
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                        id="a24"
                        x3="6.19512708"
                        y3="-0.89299196"
                        z3="-0.74169484"/>
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                        id="a25"
                        x3="7.67530129"
                        y3="-0.38402423"
                        z3="1.72760677"/>
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                        id="a26"
                        x3="5.68984675"
                        y3="0.17577206"
                        z3="2.44222726"/>
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                        id="a27"
                        x3="5.8174476"
                        y3="-1.5081059"
                        z3="1.8950965"/>
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                        id="a28"
                        x3="7.71429919"
                        y3="-0.79482366"
                        z3="-0.75160705"/>
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                        id="a29"
                        x3="5.7491759"
                        y3="-0.51838849"
                        z3="-1.66373177"/>
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                        id="a30"
                        x3="5.85978398"
                        y3="-1.92296663"
                        z3="-0.5849152"/>
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                        id="a31"
                        x3="8.30307722"
                        y3="-1.20605344"
                        z3="0.59975633"/>
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                        id="a32"
                        x3="8.03097396"
                        y3="-0.72121545"
                        z3="2.70500064"/>
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                        id="a33"
                        x3="7.9635581"
                        y3="0.66954611"
                        z3="1.62751399"/>
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                        id="a34"
                        x3="8.09617107"
                        y3="-1.42874725"
                        z3="-1.55644122"/>
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                        id="a35"
                        x3="8.00353057"
                        y3="0.23584784"
                        z3="-0.99078907"/>
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                        id="a36"
                        x3="9.38800843"
                        y3="-1.0723918"
                        z3="0.59554704"/>
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                        id="a37"
                        x3="8.11075336"
                        y3="-2.27268511"
                        z3="0.77317311"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.95679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H22BN/c1-14(2)12-8-4-5-9-13(12)15-10-6-3-7-11-15/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HHB4HHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s12s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.383,.5258,.1378;1.4593,.3879,.1898;2.3076,1.4657,-.0436;1.9783,-.8714,.4927;3.7067,1.3505,.0075;1.876,2.4362,-.2735;3.3559,-1.0382,.5602;1.3186,-1.7133,.6752;3.7813,-2.0104,.794;4.7318,2.5877,-.3246;5.8111,2.3866,.313;5.9248,.936,.2378;5.089,2.5896,-1.9258;5.781,3.4043,-2.1782;5.5539,1.6609,-2.2917;4.185,2.7392,-2.5332;4.1488,4.0231,.1793;4.8821,4.8255,.0247;3.2486,4.3205,-.3794;3.8781,4.034,1.2438;4.164,.0671,.3164;5.6301,-.0711,.3714;6.155,-.4845,1.7084;6.1951,-.893,-.7417;7.6753,-.384,1.7276;5.6898,.1758,2.4422;5.8174,-1.5081,1.8951;7.7143,-.7948,-.7516;5.7492,-.5184,-1.6637;5.8598,-1.923,-.5849;8.3031,-1.2061,.5998;8.031,-.7212,2.705;7.9636,.6695,1.6275;8.0962,-1.4287,-1.5564;8.0035,.2358,-.9908;9.388,-1.0724,.5955;8.1108,-2.2727,.7732;</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-IRENE3233</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Pip_Me-H2 DZ</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">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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                        x3="0.383017"
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.45931"
                        y3="0.387906"
                        z3="0.189842">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="2.307611"
                        y3="1.465659"
                        z3="-0.04364">
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                     </property>
                  </atom>
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                        id="a4"
                        x3="1.978292"
                        y3="-0.871449"
                        z3="0.49273">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="3.706726"
                        y3="1.350533"
                        z3="0.007489">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a6"
                        x3="1.87595"
                        y3="2.43619"
                        z3="-0.273472">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="3.35587"
                        y3="-1.038187"
                        z3="0.560162">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="1.318552"
                        y3="-1.71326"
                        z3="0.675186">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="3.78129"
                        y3="-2.010442"
                        z3="0.793997">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a10"
                        x3="4.731787"
                        y3="2.587696"
                        z3="-0.324573">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a11"
                        x3="5.811097"
                        y3="2.386552"
                        z3="0.313012">
                     <property dictRef="g:atomicType">
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                        id="a12"
                        x3="5.924803"
                        y3="0.935981"
                        z3="0.23785">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a13"
                        x3="5.088991"
                        y3="2.589575"
                        z3="-1.925765">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a14"
                        x3="5.780963"
                        y3="3.404277"
                        z3="-2.178187">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a15"
                        x3="5.553884"
                        y3="1.660875"
                        z3="-2.291657">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a16"
                        x3="4.184997"
                        y3="2.739206"
                        z3="-2.533194">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a17"
                        x3="4.148782"
                        y3="4.023125"
                        z3="0.179255">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="4.882073"
                        y3="4.825451"
                        z3="0.024689">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="3.248555"
                        y3="4.320509"
                        z3="-0.379412">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="3.878145"
                        y3="4.034045"
                        z3="1.243812">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="4.163952"
                        y3="0.067078"
                        z3="0.316402">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a22"
                        x3="5.630127"
                        y3="-0.071055"
                        z3="0.371395">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="6.155009"
                        y3="-0.484544"
                        z3="1.70845">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="6.195127"
                        y3="-0.892992"
                        z3="-0.741695">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="7.675301"
                        y3="-0.384024"
                        z3="1.727607">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="5.689847"
                        y3="0.175772"
                        z3="2.442227">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="5.817448"
                        y3="-1.508106"
                        z3="1.895097">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="7.714299"
                        y3="-0.794824"
                        z3="-0.751607">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="5.749176"
                        y3="-0.518388"
                        z3="-1.663732">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="5.859784"
                        y3="-1.922967"
                        z3="-0.584915">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="8.303077"
                        y3="-1.206053"
                        z3="0.599756">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="8.030974"
                        y3="-0.721215"
                        z3="2.705001">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="7.963558"
                        y3="0.669546"
                        z3="1.627514">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="8.096171"
                        y3="-1.428747"
                        z3="-1.556441">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="8.003531"
                        y3="0.235848"
                        z3="-0.990789">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="9.388008"
                        y3="-1.072392"
                        z3="0.595547">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="8.110753"
                        y3="-2.272685"
                        z3="0.773173">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
               </bondArray>
               <formula concise="C13H22BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.95679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H22BN/c1-14(2)12-8-4-5-9-13(12)15-10-6-3-7-11-15/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HHB4HHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s12s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.383,.5258,.1379;1.4593,.3879,.1898;2.3076,1.4657,-.0436;1.9783,-.8714,.4927;3.7067,1.3505,.0075;1.876,2.4362,-.2735;3.3559,-1.0382,.5602;1.3186,-1.7133,.6752;3.7813,-2.0104,.794;4.7318,2.5877,-.3246;5.8111,2.3866,.313;5.9248,.936,.2379;5.089,2.5896,-1.9258;5.781,3.4043,-2.1782;5.5539,1.6609,-2.2917;4.185,2.7392,-2.5332;4.1488,4.0231,.1793;4.8821,4.8255,.0247;3.2486,4.3205,-.3794;3.8781,4.034,1.2438;4.164,.0671,.3164;5.6301,-.0711,.3714;6.155,-.4845,1.7085;6.1951,-.893,-.7417;7.6753,-.384,1.7276;5.6898,.1758,2.4422;5.8174,-1.5081,1.8951;7.7143,-.7948,-.7516;5.7492,-.5184,-1.6637;5.8598,-1.923,-.5849;8.3031,-1.2061,.5998;8.031,-.7212,2.705;7.9636,.6695,1.6275;8.0962,-1.4287,-1.5564;8.0035,.2358,-.9908;9.388,-1.0724,.5955;8.1108,-2.2727,.7732;</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">Pip_Me-H2 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 5 6 7 8 10 21 9 21 11 13 17 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.0863 1.3913 1.3954 1.4048 1.0868 1.3893 1.085 1.6406 1.397 1.0867 1.3907 1.2696 1.6406 1.6292 1.0577 1.0983 1.1011 1.0993 1.0979 1.1004 1.0985 1.4737 1.4947 1.4946 1.5237 1.0912 1.0938 1.5224 1.0906 1.0945 1.5303 1.0934 1.0969 1.5303 1.0934 1.0969 1.0931 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 12 12 12 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 17 17 17 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 28 28 28 28 28 28 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 21 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">119.8507 119.5662 120.5831 122.5255 119.0189 118.4556 119.1867 120.7031 120.1102 123.5815 114.1608 122.2113 120.3979 118.1825 121.4192 108.0618 109.5392 112.224 107.7718 106.7683 112.2558 111.2442 114.5367 111.1243 106.4545 106.8655 106.1627 111.1822 111.9533 113.3677 106.1071 107.0816 106.7243 125.3609 114.8329 119.806 100.5573 106.1698 108.9196 114.1216 113.5694 112.4149 110.0818 106.5238 107.6457 112.1438 111.5612 108.6595 110.281 106.6289 107.1589 112.3585 111.5533 108.6065 111.3828 108.3882 108.9307 111.0828 109.9315 106.9959 111.1524 108.4173 108.9742 111.0906 110.0965 106.9889 110.4038 110.1392 109.492 110.2177 109.4652 107.0576</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 5 7 7 7 12 12 12 21 21 21 24 24 24 12 12 12 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 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 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 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 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-179.9232 0.1613 0.1633 -179.7522 -179.855 0.0844 0.0587 179.9981 177.3464 -0.2221 -2.7377 179.6938 -179.9691 -0.1966 0.0912 179.8637 153.1189 -89.7261 35.6639 -29.5033 87.6517 -146.9583 0.0757 179.8879 -177.5301 2.282 0.1312 -179.6723 179.9013 0.0978 -179.5873 -58.8205 61.472 -62.2502 58.5165 178.8091 55.041 175.8078 -63.8996 175.275 -66.2355 54.5712 57.0516 175.5412 -63.6521 -60.8367 57.6529 178.4596 5.3069 118.5003 -110.8704 -174.8697 -61.6763 68.953 -61.1826 60.6256 177.0214 -170.9896 -49.1814 67.2145 57.8158 179.624 -63.9801 59.3306 -62.919 -179.0691 170.4824 48.2328 -67.9172 -58.0454 179.705 63.5549 -55.7819 -178.2789 65.6391 -174.1878 63.3152 -52.7668 63.6571 -58.8399 -174.922 55.9747 178.3531 -65.5338 174.7832 -62.8384 53.2747 -62.9808 59.3977 175.5107 54.6975 176.6452 -65.8878 175.6299 -62.4223 55.0446 -66.1389 55.8088 173.2758 -54.6826 -176.584 65.9187 -175.5002 62.5983 -54.8989 66.1678 -55.7336 -173.2308</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="105">0.00169 0.00232 0.00293 0.00456 0.00484 0.00536 0.00796 0.01564 0.01594 0.01704 0.01740 0.01892 0.02063 0.02299 0.02571 0.02719 0.02727 0.02933 0.03067 0.03449 0.03542 0.03866 0.03906 0.03930 0.03956 0.03989 0.04062 0.04097 0.04130 0.04291 0.04468 0.04891 0.05059 0.05409 0.05539 0.06325 0.06386 0.06846 0.07013 0.07156 0.07452 0.07943 0.08321 0.08448 0.09740 0.10058 0.10364 0.10514 0.10727 0.11206 0.11289 0.11521 0.11625 0.11987 0.12390 0.12734 0.13636 0.14237 0.15111 0.15410 0.17398 0.18000 0.18650 0.19494 0.19932 0.20246 0.20804 0.22156 0.22955 0.23478 0.25872 0.26026 0.26685 0.26873 0.29007 0.29507 0.30123 0.31024 0.32754 0.32945 0.33237 0.33384 0.33584 0.33778 0.33808 0.33903 0.33944 0.34340 0.34586 0.34641 0.34681 0.34721 0.34885 0.35413 0.35591 0.36307 0.36407 0.36530 0.36831 0.39192 0.43090 0.47108 0.49029 0.52371 0.73666</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 73.65 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">0.00044027 0.00000014</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000008 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="218">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="218">2.05287 2.62915 2.63687 2.65464 2.05371 2.62534 2.05033 3.10030 2.64004 2.05359 2.62803 2.39920 3.10019 3.07869 1.99882 2.07550 2.08083 2.07747 2.07469 2.07952 2.07582 2.78488 2.82461 2.82435 2.87944 2.06216 2.06704 2.87687 2.06089 2.06826 2.89189 2.06621 2.07278 2.89193 2.06616 2.07280 2.06574 2.07420 2.09179 2.08682 2.10457 2.13847 2.07727 2.06744 2.08020 2.10667 2.09632 2.15690 1.99248 2.13299 2.10134 2.06267 2.11916 1.88603 1.91182 1.95868 1.88097 1.86346 1.95923 1.94158 1.99904 1.93949 1.85798 1.86515 1.85289 1.94050 1.95395 1.97864 1.85192 1.86893 1.86269 2.18796 2.00421 2.09101 1.75506 1.85301 1.90101 1.99180 1.98216 1.96201 1.92129 1.85919 1.87877 1.95728 1.94711 1.89647 1.92477 1.86103 1.87028 1.96102 1.94697 1.89554 1.94400 1.89173 1.90120 1.93876 1.91867 1.86743 1.93997 1.89224 1.90196 1.93890 1.92155 1.86731 1.92691 1.92229 1.91100 1.92366 1.91053 1.86851 -3.14025 0.00281 0.00285 -3.13727 -3.13906 0.00147 0.00102 3.14156 3.09528 -0.00388 -0.04778 3.13625 -3.14105 -0.00343 0.00159 3.13921 2.67243 -1.56602 0.62245 -0.51493 1.52981 -2.56491 0.00132 3.13964 -3.09848 0.03983 0.00229 -3.13587 3.13987 0.00171 -3.13439 -1.02661 1.07289 -1.08647 1.02131 3.12081 0.96065 3.06843 -1.11526 3.05913 -1.15603 0.95245 0.99574 3.06377 -1.11094 -1.06180 1.00623 3.11471 0.09262 2.06822 -1.93505 -3.05205 -1.07645 1.20346 -1.06784 1.05812 3.08961 -2.98433 -0.85838 1.17311 1.00908 3.13503 -1.11666 1.03551 -1.09814 -3.12534 2.97548 0.84182 -1.18538 -1.01308 3.13644 1.10924 -0.97358 -3.11155 1.14562 -3.04015 1.10506 -0.92096 1.11103 -1.02695 -3.05296 0.97694 3.11285 -1.14378 3.05054 -1.09674 0.92982 -1.09922 1.03668 3.06324 0.95465 3.08304 -1.14996 3.06532 -1.08947 0.96071 -1.15434 0.97405 3.02423 -0.95439 -3.08197 1.15050 -3.06306 1.09255 -0.95817 1.15485 -0.97273 -3.02345</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="218">0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00005 -0.00001 -0.00000 -0.00000 0.00011 -0.00000 0.00001 0.00010 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00007 -0.00005 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00013 0.00001 0.00011 -0.00002 0.00002 0.00000 0.00011 -0.00008 -0.00001 -0.00012 -0.00011 0.00019 0.00010 -0.00016 0.00005 0.00002 -0.00002 0.00000 0.00003 0.00008 -0.00009 0.00001 -0.00003 -0.00000 -0.00002 -0.00004 0.00007 -0.00001 0.00004 -0.00006 -0.00002 -0.00000 0.00005 0.00003 -0.00005 -0.00006 0.00001 0.00002 0.00004 0.00005 -0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00009 -0.00001 -0.00006 0.00001 0.00002 0.00001 0.00002 0.00001 0.00073 0.00061 0.00079 0.00065 0.00053 0.00071 0.00004 -0.00005 0.00011 0.00003 -0.00004 0.00006 -0.00004 0.00005 0.00021 0.00020 0.00013 0.00024 0.00022 0.00016 0.00014 0.00013 0.00006 0.00001 0.00009 0.00009 -0.00006 0.00003 0.00002 0.00005 0.00013 0.00012 0.00003 0.00006 0.00010 -0.00005 -0.00002 0.00002 -0.00015 -0.00015 -0.00016 -0.00015 -0.00015 -0.00015 -0.00016 -0.00016 -0.00017 0.00021 0.00022 0.00023 0.00015 0.00016 0.00018 0.00016 0.00017 0.00019 0.00006 0.00007 0.00008 0.00009 0.00010 0.00011 0.00002 0.00003 0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00010 -0.00009 -0.00009 0.00005 0.00006 0.00005 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="218">0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00005 -0.00001 -0.00000 -0.00000 0.00011 -0.00000 0.00001 0.00010 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00007 -0.00005 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00013 0.00001 0.00011 -0.00002 0.00002 0.00000 0.00011 -0.00008 -0.00001 -0.00012 -0.00011 0.00019 0.00010 -0.00016 0.00005 0.00002 -0.00002 0.00000 0.00003 0.00008 -0.00009 0.00001 -0.00003 -0.00000 -0.00002 -0.00004 0.00007 -0.00001 0.00004 -0.00006 -0.00002 -0.00000 0.00005 0.00003 -0.00005 -0.00006 0.00001 0.00002 0.00004 0.00005 -0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00009 -0.00001 -0.00006 0.00001 0.00002 0.00001 0.00002 0.00001 0.00073 0.00061 0.00079 0.00065 0.00053 0.00071 0.00004 -0.00005 0.00011 0.00003 -0.00004 0.00006 -0.00004 0.00005 0.00021 0.00020 0.00013 0.00024 0.00022 0.00016 0.00014 0.00013 0.00006 0.00001 0.00009 0.00009 -0.00006 0.00003 0.00002 0.00005 0.00013 0.00012 0.00003 0.00006 0.00010 -0.00005 -0.00002 0.00002 -0.00015 -0.00015 -0.00016 -0.00015 -0.00015 -0.00015 -0.00016 -0.00016 -0.00017 0.00021 0.00022 0.00023 0.00015 0.00016 0.00018 0.00016 0.00017 0.00019 0.00006 0.00007 0.00008 0.00009 0.00010 0.00011 0.00002 0.00003 0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00010 -0.00009 -0.00009 0.00005 0.00006 0.00005 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="218">2.05287 2.62916 2.63686 2.65465 2.05371 2.62535 2.05033 3.10025 2.64003 2.05359 2.62803 2.39931 3.10019 3.07869 1.99891 2.07551 2.08083 2.07747 2.07469 2.07951 2.07582 2.78486 2.82468 2.82430 2.87942 2.06216 2.06703 2.87688 2.06090 2.06827 2.89188 2.06621 2.07278 2.89192 2.06616 2.07280 2.06574 2.07420 2.09178 2.08684 2.10457 2.13847 2.07725 2.06746 2.08020 2.10668 2.09631 2.15677 1.99250 2.13310 2.10132 2.06269 2.11917 1.88615 1.91174 1.95867 1.88085 1.86335 1.95943 1.94168 1.99889 1.93954 1.85800 1.86514 1.85289 1.94052 1.95403 1.97855 1.85193 1.86890 1.86269 2.18794 2.00417 2.09108 1.75504 1.85305 1.90095 1.99178 1.98216 1.96206 1.92132 1.85915 1.87871 1.95728 1.94713 1.89650 1.92481 1.86103 1.87030 1.96099 1.94696 1.89552 1.94401 1.89171 1.90122 1.93876 1.91867 1.86742 1.93998 1.89223 1.90198 1.93891 1.92153 1.86730 1.92689 1.92229 1.91100 1.92368 1.91053 1.86850 -3.14023 0.00281 0.00284 -3.13730 -3.13908 0.00145 0.00104 3.14157 3.09519 -0.00389 -0.04784 3.13626 -3.14104 -0.00342 0.00161 3.13923 2.67316 -1.56541 0.62325 -0.51428 1.53034 -2.56419 0.00136 3.13959 -3.09837 0.03986 0.00225 -3.13582 3.13983 0.00176 -3.13418 -1.02641 1.07302 -1.08624 1.02153 3.12096 0.96079 3.06856 -1.11520 3.05913 -1.15593 0.95253 0.99568 3.06380 -1.11092 -1.06175 1.00636 3.11483 0.09265 2.06828 -1.93495 -3.05211 -1.07648 1.20348 -1.06799 1.05797 3.08945 -2.98448 -0.85852 1.17296 1.00891 3.13487 -1.11683 1.03572 -1.09793 -3.12511 2.97563 0.84199 -1.18520 -1.01292 3.13661 1.10943 -0.97352 -3.11149 1.14570 -3.04006 1.10516 -0.92085 1.11104 -1.02692 -3.05292 0.97690 3.11282 -1.14382 3.05051 -1.09676 0.92979 -1.09932 1.03660 3.06315 0.95470 3.08310 -1.14991 3.06535 -1.08944 0.96074 -1.15433 0.97407 3.02425 -0.95443 -3.08201 1.15046 -3.06309 1.09251 -0.95820 1.15482 -0.97276 -3.02347</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000017 0.000003 0.002201 0.000440</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">-1.308358e-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="703">0.000000 1.086333 0.000000 2.149505 1.391287 0.000000 2.150138 1.395371 2.420376 0.000000 3.426989 2.451690 1.404775 2.856597 0.000000 2.459208 2.140961 1.086776 3.396765 2.146935 0.000000 3.385586 2.401628 2.780768 1.389269 2.476798 3.867350 0.000000 2.485409 2.161081 3.405948 1.084985 3.941576 4.292852 2.149330 0.000000 4.290829 3.392443 3.867382 2.153803 3.452580 4.954022 1.086711 2.483447 0.000000 4.834991 3.976532 2.685987 4.496155 1.640606 2.860310 3.977805 5.581032 4.826750 0.000000 5.740838 4.790387 3.640009 5.033614 2.365388 3.978921 4.221145 6.092831 4.866726 1.269600 0.000000 5.557846 4.499257 3.666589 4.348185 2.268212 4.348020 3.255862 5.331724 3.685831 2.113710 1.456961 0.000000 5.537504 4.743177 3.541420 5.244449 2.680178 3.616245 4.726965 6.284548 5.501576 1.640552 2.361097 2.848540 0.000000 6.541223 5.777780 4.514278 6.314740 3.646574 4.451321 5.754574 7.365055 6.492438 2.281109 2.691235 3.456937 1.098309 0.000000 5.824845 4.954173 3.953478 5.191371 2.965532 4.266308 4.499897 6.174544 5.112917 2.324707 2.716076 2.657340 1.101130 1.761787 0.000000 5.146726 4.513636 3.368142 5.202172 2.934660 3.244974 4.952273 6.191500 5.813118 2.280338 3.296886 3.735938 1.099348 1.765066 1.759259 0.000000 5.139468 4.521968 3.159150 5.363409 2.714344 2.808753 5.137186 6.415783 6.075927 1.629170 2.336569 3.562042 2.714806 2.933346 3.695937 3.001190 0.000000 6.224266 5.606638 4.233288 6.411371 3.668350 3.851525 6.082620 7.475063 6.966562 2.269827 2.625727 4.032456 2.974261 2.771354 3.978861 3.373588 1.097876 0.000000 4.783183 4.357845 3.024613 5.415776 3.029912 2.333651 5.441501 6.422107 6.460776 2.281584 3.284245 4.358709 2.962185 3.238543 4.005606 2.831292 1.100434 1.756885 0.000000 5.074150 4.500660 3.274250 5.313891 2.959580 2.977260 5.144675 6.317148 6.061974 2.297926 2.704982 3.846917 3.687663 3.965779 4.575979 4.004565 1.098474 1.766481 1.764455 0.000000 3.812841 2.726543 2.351949 2.385169 1.397047 3.345982 1.390692 3.375593 2.165782 2.662105 2.844831 1.965136 3.499429 4.469296 3.357689 3.906522 3.958453 4.821090 4.406108 4.083944 0.000000 5.286107 4.199920 3.684137 3.740488 2.419259 4.560261 2.478553 4.623722 2.712565 2.891426 2.464953 1.057729 3.556505 4.312894 3.177616 4.292157 4.358167 4.965437 5.051874 4.547791 1.473694 0.000000 6.066584 5.011680 4.655705 4.367223 3.500696 5.546986 3.075755 5.095949 2.966333 3.949355 3.210719 2.057560 4.877922 5.510789 4.578759 5.680234 5.165508 5.714146 5.991259 5.081107 2.491263 1.494721 0.000000 6.047077 4.993639 4.600359 4.393855 3.433194 5.473388 3.126867 5.144062 3.071425 3.798756 3.466309 2.092301 3.841071 4.549897 3.055456 4.521389 5.404062 5.917098 5.999510 5.795372 2.483340 1.494582 2.484280 0.000000 7.518809 6.449740 5.947331 5.849651 4.660159 6.752066 4.521984 6.578960 4.322058 4.659060 3.626628 2.650667 5.373864 5.761508 4.983624 6.331763 5.852922 6.151478 6.794722 5.845664 3.811111 2.473863 1.523732 2.923596 0.000000 5.796129 4.797466 4.391226 4.321209 3.352728 5.199069 3.234704 5.079281 3.337482 3.793474 3.071776 2.343587 5.026612 5.637355 4.963233 5.795739 4.722081 5.302500 5.576773 4.427723 2.619027 2.086345 1.091249 3.396310 2.183136 0.000000 6.062809 5.049368 4.992087 4.136554 4.023683 5.982939 2.839408 4.665868 2.368692 4.783428 4.203736 2.954920 5.649833 6.381573 5.257453 6.349355 6.026863 6.669879 6.763531 5.907664 2.776243 2.102824 1.093829 2.733802 2.177896 1.775128 0.000000 7.502188 6.435065 5.902820 5.869925 4.608625 6.689871 4.558056 6.617012 4.397179 4.529810 3.857038 2.678994 4.441288 4.837910 3.615190 5.302772 6.065645 6.341264 6.800590 6.481955 3.806374 2.475631 2.929085 1.522373 2.513320 3.903978 3.333445 0.000000 5.756010 4.760258 4.290165 4.358273 3.233798 5.065988 3.308143 5.150600 3.484140 3.532165 3.514261 2.400426 3.188094 3.956385 2.276317 3.716792 5.155891 5.670913 5.596205 5.716574 2.603198 2.087108 3.396683 1.090574 3.902459 4.164646 3.694518 2.184055 0.000000 6.042659 5.030363 4.938998 4.163290 3.962626 5.913558 2.891993 4.717480 2.495834 4.656848 4.402340 2.975693 4.770223 5.560958 3.981264 5.323210 6.234380 6.846070 6.770652 6.538893 2.765592 2.096866 2.723186 1.094478 3.318464 3.687435 2.514828 2.177090 1.774519 0.000000 8.120343 7.038884 6.595273 6.334534 5.292765 7.438846 4.950213 7.003323 4.596883 5.291600 4.381666 3.221099 5.578118 5.944172 4.913004 6.506846 6.691734 6.957946 7.553135 6.888647 4.339759 2.912908 2.522691 2.518125 1.530321 3.483262 2.819130 1.530344 3.481189 2.808397 0.000000 8.163119 7.123408 6.715232 6.446058 5.501621 7.531588 5.153387 7.082436 4.834652 5.568828 4.506404 3.642676 6.407853 6.777002 6.064397 7.362387 6.630202 6.918465 7.602902 6.480244 4.613097 3.410643 2.137374 3.908907 1.093389 2.520816 2.484923 3.471864 4.932906 4.120900 2.177421 0.000000 7.726861 6.667193 5.951159 6.283774 4.605306 6.617684 5.028557 7.123257 5.036711 4.234889 3.051084 2.481668 4.957362 5.169704 4.706290 5.989367 5.281710 5.416285 6.291942 5.306381 4.064356 2.751586 2.146934 3.343953 1.096869 2.465225 3.069130 2.804768 4.140891 4.005225 2.165510 1.760608 0.000000 8.135327 7.099131 6.646322 6.475965 5.425634 7.434709 5.206055 7.141234 4.947841 5.382229 4.824202 3.677806 5.032538 5.394894 4.068111 5.798549 6.951075 7.207315 7.611749 7.448172 4.605148 3.411928 3.913968 2.136542 3.471822 4.935000 4.136664 1.093363 2.519653 2.487879 2.177519 4.320271 3.815494 0.000000 7.709093 6.651604 5.903646 6.303208 4.549903 6.550060 5.062545 7.159848 5.104762 4.084034 3.336494 2.514130 3.861185 4.048292 3.118289 4.819442 5.529156 5.642619 6.298256 6.036435 4.059507 2.753685 3.349908 2.146311 2.807428 4.140331 4.018541 1.096880 2.470595 3.069342 2.167635 3.817798 2.654280 1.760517 0.000000 9.157157 8.072257 7.548662 7.413153 6.204301 8.336447 6.032339 8.095256 5.688112 5.993602 4.983815 4.019366 6.184542 6.383177 5.523332 7.168586 7.320320 7.444050 8.229630 7.540195 5.354165 3.895458 3.469352 3.466250 2.165358 4.317932 3.824602 2.166373 4.318838 3.816456 1.093142 2.532718 2.475553 2.535130 2.478857 0.000000 8.243358 7.187539 6.951178 6.296760 5.754080 7.883003 4.917141 6.815904 4.337449 6.020446 5.216192 3.919246 6.329051 6.809284 5.603897 7.173750 7.462385 7.833782 8.272825 7.609949 4.610897 3.340974 2.810182 2.804996 2.160463 3.826418 2.665060 2.160140 3.820093 2.652088 1.097618 2.478988 3.067293 2.477811 3.068517 1.761714 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8216049 0.4442787 0.3481361</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">-588.076612076</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=1111111111111111111111111111111111111</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">Keep R1 ints in memory in canonical form, NReq=2728249676.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   114 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  0 Test12= 1.48D-14 1.00D-09 XBig12= 7.76D+01 3.07D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   111 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  1 Test12= 1.48D-14 1.00D-09 XBig12= 5.86D+00 3.06D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  2 Test12= 1.48D-14 1.00D-09 XBig12= 7.22D-02 4.53D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  3 Test12= 1.48D-14 1.00D-09 XBig12= 5.05D-04 3.03D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  4 Test12= 1.48D-14 1.00D-09 XBig12= 2.42D-06 1.83D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  5 Test12= 1.48D-14 1.00D-09 XBig12= 9.83D-09 9.12D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">82 vectors produced by pass  6 Test12= 1.48D-14 1.00D-09 XBig12= 4.45D-11 5.78D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass  7 Test12= 1.48D-14 1.00D-09 XBig12= 1.82D-13 3.07D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 1.48D-14 1.00D-09 XBig12= 6.76D-16 1.70D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   758 with   114 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      174.77 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">52 53 54 55 56 57 58 59 60 61</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">-0.341050 -0.330377 -0.324481 -0.316775 -0.294008 0.066136 0.076818 0.139075 0.152900 0.175855</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.078489 1.339441 1.169410 1.074989 1.186320 1.367853 1.354630 1.002714 0.913447 0.974357</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.839793099456D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT36160.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jul  5 15:09:47 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-10.31457 -10.31061 -10.30457 -10.29444 -10.29143 -10.28196 -10.26680 -10.21925 -10.21238 -6.75150 -1.11730 -0.95397 -0.92335 -0.89358 -0.84118 -0.83858 -0.77964 -0.75785 -0.75175 -0.72109 -0.71496 -0.69141 -0.67788 -0.63066 -0.61110 -0.58789 -0.58276 -0.56403 -0.53611 -0.53368 -0.52831 -0.51632 -0.50553 -0.50156 -0.48312 -0.46916 -0.46473 -0.45230 -0.44504 -0.43871 -0.43178 -0.42893 -0.42627 -0.41778 -0.41144 -0.40841 -0.34105 -0.33038 -0.32448 -0.31678 -0.29401</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="264">0.06614 0.07682 0.13908 0.15290 0.17586 0.17998 0.18363 0.20071 0.20316 0.21309 0.21764 0.22316 0.22576 0.23931 0.24573 0.24781 0.24885 0.25566 0.26942 0.27281 0.27687 0.28249 0.28990 0.29283 0.29976 0.30249 0.31645 0.31947 0.32774 0.33829 0.34409 0.35070 0.35586 0.38302 0.41241 0.41762 0.43207 0.45206 0.48291 0.54453 0.56283 0.56435 0.57251 0.58806 0.60055 0.60242 0.61027 0.61506 0.62986 0.63596 0.65300 0.66037 0.66290 0.67771 0.69612 0.69700 0.70244 0.71034 0.71280 0.72396 0.73776 0.74031 0.75325 0.76313 0.77642 0.79711 0.80396 0.81858 0.82613 0.84441 0.85881 0.86400 0.87757 0.88765 0.89628 0.91246 0.91465 0.91736 0.92822 0.93086 0.94653 0.94727 0.95264 0.96835 0.97853 0.98163 0.99688 1.00000 1.00733 1.01364 1.01736 1.02229 1.02922 1.04004 1.04419 1.05918 1.06437 1.07918 1.10540 1.11176 1.12054 1.13812 1.15063 1.15998 1.17809 1.21365 1.22241 1.23724 1.24576 1.26417 1.29715 1.30082 1.32983 1.34155 1.36153 1.41563 1.43426 1.44732 1.47089 1.48230 1.49753 1.51294 1.52637 1.56079 1.57365 1.58328 1.59825 1.61039 1.63165 1.66418 1.66927 1.68113 1.69827 1.71562 1.75967 1.76422 1.78380 1.81186 1.82458 1.84073 1.85257 1.86915 1.88309 1.88686 1.91171 1.93274 1.93610 1.93836 1.94266 1.95961 1.99668 1.99910 2.00363 2.01439 2.02947 2.03342 2.04358 2.07413 2.09524 2.11900 2.12646 2.14555 2.15974 2.16717 2.17395 2.19108 2.19345 2.20035 2.21720 2.22459 2.23042 2.23709 2.24460 2.24938 2.26620 2.27078 2.28262 2.29874 2.30409 2.33254 2.35052 2.35997 2.37519 2.38333 2.39628 2.40542 2.40791 2.42366 2.44164 2.45726 2.46284 2.46512 2.47840 2.48723 2.50585 2.51296 2.53073 2.54067 2.56883 2.57382 2.57653 2.58866 2.59559 2.61287 2.62289 2.63458 2.65185 2.66139 2.67624 2.68562 2.69481 2.71348 2.73221 2.74208 2.75646 2.79371 2.80306 2.81834 2.83771 2.85459 2.86757 2.87726 2.88272 2.88992 2.92420 2.93305 2.94454 2.96046 2.96604 2.97477 2.97619 2.98349 2.99564 3.01291 3.02202 3.02803 3.04642 3.09840 3.16405 3.19805 3.23587 3.29798 3.30169 3.33082 3.34252 3.34799 3.37578 3.38632 3.39843 3.40887 3.41653 3.44662 3.50096 3.54119 3.57128 3.58742 3.59036 3.59519 3.59764 3.61666 3.62467 3.62999 3.70731 3.97215</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">52 53 54 55 56 57 58 59 60 61</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">-0.34105 -0.33038 -0.32448 -0.31678 -0.29401 0.06614 0.07682 0.13908 0.15290 0.17586</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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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">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">4   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">5   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">6   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">7   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">8   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">9   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">10  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">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">11  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">12  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">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">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  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">17  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">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  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">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>
                           <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">22  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  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">27  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">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  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">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  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">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>
                        </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="320">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="320">1   H  1S|2S|3PX|3PY|3PZ|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   H  1S|2S|3PX|3PY|3PZ|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8   H  1S|2S|3PX|3PY|3PZ|9   H  1S|2S|3PX|3PY|3PZ|10  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11  H  1S|2S|3PX|3PY|3PZ|12  H  1S|2S|3PX|3PY|3PZ|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14  H  1S|2S|3PX|3PY|3PZ|15  H  1S|2S|3PX|3PY|3PZ|16  H  1S|2S|3PX|3PY|3PZ|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18  H  1S|2S|3PX|3PY|3PZ|19  H  1S|2S|3PX|3PY|3PZ|20  H  1S|2S|3PX|3PY|3PZ|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22  N  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  H  1S|2S|3PX|3PY|3PZ|27  H  1S|2S|3PX|3PY|3PZ|28  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29  H  1S|2S|3PX|3PY|3PZ|30  H  1S|2S|3PX|3PY|3PZ|31  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="320">0.53332 0.32916 0.00740 0.00197 0.00256 1.99656 0.67950 0.74527 0.74880 0.56115 0.49020 0.24528 0.18604 0.41605 0.00327 0.00266 0.00638 0.01315 0.00976 1.99655 0.67780 0.75592 0.73607 0.56207 0.53323 0.21309 0.26439 0.42851 0.00272 0.00529 0.00325 0.01093 0.01339 1.99650 0.67599 0.74502 0.74072 0.58020 0.50505 0.20932 0.24600 0.42873 0.00299 0.00537 0.00387 0.01022 0.01239 1.99695 0.68395 0.76759 0.75444 0.50026 0.53798 0.14780 0.14710 0.33714 0.00318 0.00546 0.00558 0.01255 0.00739 0.53196 0.34011 0.00258 0.00682 0.00276 1.99652 0.67625 0.75952 0.72867 0.58352 0.46755 0.20888 0.22559 0.43189 0.00282 0.00696 0.00353 0.00939 0.01208 0.53269 0.32685 0.00398 0.00528 0.00289 0.53055 0.33481 0.00269 0.00655 0.00306 1.99664 0.49466 0.48976 0.53414 0.52352 0.24920 0.14030 0.14686 0.16844 0.01284 0.01107 0.00831 0.00871 0.01386 0.52289 0.69177 0.00263 0.00162 0.00165 0.46271 0.19669 0.00413 0.02099 0.00327 1.99666 0.64729 0.67587 0.66489 0.73631 0.62493 0.33832 0.32303 0.41096 0.00286 0.00708 0.00415 0.00326 0.00717 0.52376 0.38296 0.00394 0.00470 0.00325 0.52739 0.41748 0.00317 0.00525 0.00362 0.52327 0.38681 0.00528 0.00246 0.00419 1.99661 0.64426 0.67928 0.72739 0.67845 0.63652 0.34485 0.41061 0.33342 0.00770 0.00489 0.00168 0.00286 0.00715 0.52433 0.38764 0.00445 0.00490 0.00257 0.52427 0.39488 0.00512 0.00332 0.00359 0.52496 0.39315 0.00272 0.00300 0.00617 1.99665 0.67690 0.60526 0.78885 0.65291 0.43691 0.10131 0.17011 0.43452 0.00476 0.00532 0.00710 0.02037 0.01433 1.99732 0.76608 0.83209 0.87689 0.80936 0.84074 0.45253 0.47085 0.40715 0.01118 0.01094 0.00713 0.01042 0.00696 1.99677 0.66040 0.72154 0.73544 0.60919 0.55150 0.24739 0.34692 0.18352 0.01128 0.01079 0.00867 0.00914 0.00763 1.99679 0.66125 0.71903 0.69204 0.65506 0.55132 0.24152 0.28835 0.24130 0.00922 0.01039 0.00947 0.01015 0.00828 1.99685 0.64591 0.67566 0.71478 0.71429 0.59633 0.23019 0.33460 0.31331 0.01002 0.00545 0.00498 0.01117 0.00518 0.52631 0.27768 0.00288 0.00393 0.00400 0.52785 0.30467 0.00252 0.00658 0.00176 1.99685 0.64595 0.67697 0.72011 0.70826 0.59614 0.23127 0.36235 0.28285 0.00824 0.00624 0.00753 0.01029 0.00453 0.52543 0.28002 0.00282 0.00259 0.00568 0.52782 0.30641 0.00248 0.00657 0.00177 1.99680 0.64590 0.71345 0.70202 0.68126 0.58915 0.33406 0.30347 0.23132 0.01024 0.00589 0.00677 0.01175 0.00276 0.52670 0.30879 0.00268 0.00268 0.00591 0.52507 0.30972 0.00243 0.00658 0.00218 0.52663 0.30856 0.00276 0.00381 0.00470 0.52500 0.30997 0.00243 0.00639 0.00236 0.52852 0.31470 0.00681 0.00229 0.00211 0.52799 0.33503 0.00231 0.00660 0.00223</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">H C C C C H C H H B H H C H H H C H H H C N C C C H H C H H C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">0.125575 -0.104054 -0.203202 -0.162368 0.092627 0.115768 -0.113185 0.128304 0.122337 0.201698 -0.220556 0.312203 -0.442772 0.081401 0.043099 0.078003 -0.475679 0.076109 0.068813 0.070004 0.084697 -0.499625 -0.100191 -0.094157 -0.258729 0.185192 0.156631 -0.257576 0.183460 0.154956 -0.234837 0.153243 0.154030 0.153530 0.153845 0.145562 0.125842</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="15">2 3 4 5 7 10 13 17 21 22 23 24 25 28 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">C C C C C B C C C N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.021521 -0.087435 -0.034063 0.092627 0.009152 -0.018858 -0.240269 -0.260753 0.084697 -0.187422 0.241633 0.244259 0.048544 0.049799 0.036567</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">205.020 -4.323 190.682 0.074 -17.536 128.613</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">187.618 0.027 187.490 1.154 -14.655 130.094</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">-9.4425 0.0003 0.0007 0.0007 8.7596 11.3271 47.0772 66.6971 79.9286</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">46.9621 66.6514 79.9158 88.0149 117.2801 179.3030 207.8121 226.2333 232.1852 240.3580 257.1765 274.9853 297.3908 348.2139 363.4180 434.2718 462.1071 486.3113 508.1705 518.3625 533.4975 568.1345 649.6908 697.5766 745.0076 761.8804 783.1290 786.0454 805.5702 821.5793 823.4626 859.0594 892.5811 896.8553 921.0299 929.7861 934.9767 965.1920 980.3862 981.9507 1020.1870 1033.1628 1044.1566 1062.7820 1082.1456 1082.9014 1104.9961 1120.2637 1123.9348 1165.9376 1179.6467 1188.2158 1198.0148 1227.7225 1249.7665 1268.7667 1293.9614 1315.0149 1317.0169 1332.2041 1341.2120 1344.5112 1351.4800 1365.9571 1404.9383 1409.2637 1410.7735 1427.7675 1462.0572 1485.4956 1491.4862 1496.3750 1500.1905 1501.9463 1504.1846 1505.4348 1510.0569 1512.7776 1526.3733 1530.5366 1550.5337 1655.3218 1692.2730 2059.2476 2899.1407 3007.9520 3014.9541 3062.7983 3070.6077 3072.8297 3074.9928 3079.4741 3093.3116 3098.4416 3105.0098 3107.4386 3134.6122 3137.3895 3140.3585 3176.3754 3182.3521 3200.3771 3207.3523 3216.8853 3233.9590</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">2.6367 3.0914 3.1140 3.2768 3.4204 2.2615 1.2802 1.1285 2.0118 2.5294 2.0527 2.9530 2.9140 3.2626 1.8642 2.8931 3.0009 2.8401 2.9088 2.7702 1.8827 3.6210 4.4830 3.5672 1.3138 1.7475 2.1799 1.7798 2.1672 1.5671 1.5071 3.2872 1.4562 1.3557 1.5776 2.0333 2.7420 1.5385 1.5480 1.4664 1.3147 2.5912 2.5714 1.8489 2.1470 1.6317 2.3325 2.3058 2.6328 1.0931 1.7966 1.8717 1.2229 2.5881 1.5916 1.3594 1.2964 1.1956 1.5063 1.2948 1.4064 2.6563 1.3273 1.2902 1.4576 1.4161 1.4306 1.4461 1.3963 1.0533 1.0882 1.1062 1.1317 1.2509 1.1202 1.3635 1.0954 1.1694 1.1054 1.5647 1.3498 5.3531 5.8050 1.0706 1.0862 1.0383 1.0384 1.0688 1.0965 1.0658 1.0643 1.0972 1.1003 1.1001 1.0639 1.0625 1.0967 1.0997 1.1021 1.1073 1.1047 1.0857 1.0895 1.0939 1.0982</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0034 0.0081 0.0117 0.0150 0.0277 0.0428 0.0326 0.0340 0.0639 0.0861 0.0800 0.1316 0.1518 0.2331 0.1451 0.3215 0.3776 0.3957 0.4426 0.4386 0.3157 0.6886 1.1149 1.0227 0.4296 0.5976 0.7877 0.6479 0.8286 0.6232 0.6021 1.4293 0.6835 0.6425 0.7885 1.0357 1.4123 0.8444 0.8767 0.8331 0.8062 1.6296 1.6518 1.2304 1.4813 1.1274 1.6780 1.7049 1.9595 0.8755 1.4730 1.5570 1.0341 2.2984 1.4647 1.2893 1.2789 1.2181 1.5394 1.3539 1.4906 2.8291 1.4284 1.4183 1.6952 1.6570 1.6776 1.7369 1.7586 1.3694 1.4263 1.4593 1.5006 1.6626 1.4933 1.8206 1.4717 1.5768 1.5174 2.1596 1.9120 8.6421 9.7948 2.6749 5.3789 5.5348 5.5611 5.9074 6.0911 5.9295 5.9296 6.1304 6.2032 6.2224 6.0435 6.0446 6.3487 6.3777 6.4036 6.5824 6.5916 6.5517 6.6034 6.6695 6.7668</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.2558 1.1718 2.2865 1.2421 0.2054 7.9829 5.7164 2.9101 2.4107 2.7845 3.5440 0.1612 1.3952 1.6571 6.9361 5.6534 1.6177 5.2851 8.6926 5.0826 3.1592 4.2071 1.0825 0.8804 14.9167 19.1319 3.5658 19.0630 0.4971 2.5552 1.5976 0.8191 11.0601 3.5000 19.6067 3.7583 2.4730 4.3467 7.7160 3.8001 0.1753 45.8373 3.8704 7.4038 7.1068 8.2948 17.1488 41.3781 8.8612 3.0985 5.4524 8.8609 3.0795 32.9321 9.7557 146.2092 10.3469 6.0976 27.4107 23.7285 31.1567 2.5842 4.6513 0.0067 0.8300 0.2151 0.1791 9.6940 180.9889 0.9101 3.3441 7.5878 1.6491 7.2734 3.2848 12.5562 10.9147 29.4772 10.4919 30.2906 22.7628 12.7780 6.7301 641.7796 853.6216 81.9342 26.7166 25.1825 103.8174 13.7992 28.5450 70.1183 53.7349 111.9187 4.7176 7.8550 31.2645 24.7126 27.7196 4.2554 3.3278 5.5757 5.8025 39.5873 27.0131</array>
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                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.95679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H22BN/c1-14(2)12-8-4-5-9-13(12)15-10-6-3-7-11-15/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HHB4HHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s12s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.383,.5258,.1378;1.4593,.3879,.1898;2.3076,1.4657,-.0436;1.9783,-.8714,.4927;3.7067,1.3505,.0075;1.876,2.4362,-.2735;3.3559,-1.0382,.5602;1.3186,-1.7133,.6752;3.7813,-2.0104,.794;4.7318,2.5877,-.3246;5.8111,2.3866,.313;5.9248,.936,.2378;5.089,2.5896,-1.9258;5.781,3.4043,-2.1782;5.5539,1.6609,-2.2917;4.185,2.7392,-2.5332;4.1488,4.0231,.1793;4.8821,4.8255,.0247;3.2486,4.3205,-.3794;3.8781,4.034,1.2438;4.164,.0671,.3164;5.6301,-.0711,.3714;6.155,-.4845,1.7084;6.1951,-.893,-.7417;7.6753,-.384,1.7276;5.6898,.1758,2.4422;5.8174,-1.5081,1.8951;7.7143,-.7948,-.7516;5.7492,-.5184,-1.6637;5.8598,-1.923,-.5849;8.3031,-1.2061,.5998;8.031,-.7212,2.705;7.9636,.6695,1.6275;8.0962,-1.4287,-1.5564;8.0035,.2358,-.9908;9.388,-1.0724,.5955;8.1108,-2.2727,.7732;</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-IRENE3233</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Pip_Me-H2</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-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="H"
                        id="a1"
                        x3="0.383017"
                        y3="0.52578"
                        z3="0.13785">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.45931"
                        y3="0.387906"
                        z3="0.189842">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="2.307611"
                        y3="1.465659"
                        z3="-0.04364">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="1.978292"
                        y3="-0.871449"
                        z3="0.49273">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="3.706726"
                        y3="1.350533"
                        z3="0.007489">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a6"
                        x3="1.87595"
                        y3="2.43619"
                        z3="-0.273472">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="3.35587"
                        y3="-1.038187"
                        z3="0.560162">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="1.318552"
                        y3="-1.71326"
                        z3="0.675186">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="3.78129"
                        y3="-2.010442"
                        z3="0.793997">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a10"
                        x3="4.731787"
                        y3="2.587696"
                        z3="-0.324573">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="5.811097"
                        y3="2.386552"
                        z3="0.313012">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="5.924803"
                        y3="0.935981"
                        z3="0.23785">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="5.088991"
                        y3="2.589575"
                        z3="-1.925765">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="5.780963"
                        y3="3.404277"
                        z3="-2.178187">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="5.553884"
                        y3="1.660875"
                        z3="-2.291657">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="4.184997"
                        y3="2.739206"
                        z3="-2.533194">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="4.148782"
                        y3="4.023125"
                        z3="0.179255">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="4.882073"
                        y3="4.825451"
                        z3="0.024689">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="3.248555"
                        y3="4.320509"
                        z3="-0.379412">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="3.878145"
                        y3="4.034045"
                        z3="1.243812">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="4.163952"
                        y3="0.067078"
                        z3="0.316402">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a22"
                        x3="5.630127"
                        y3="-0.071055"
                        z3="0.371395">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="6.155009"
                        y3="-0.484544"
                        z3="1.70845">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="6.195127"
                        y3="-0.892992"
                        z3="-0.741695">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="7.675301"
                        y3="-0.384024"
                        z3="1.727607">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="5.689847"
                        y3="0.175772"
                        z3="2.442227">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="5.817448"
                        y3="-1.508106"
                        z3="1.895097">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="7.714299"
                        y3="-0.794824"
                        z3="-0.751607">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="5.749176"
                        y3="-0.518388"
                        z3="-1.663732">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="5.859784"
                        y3="-1.922967"
                        z3="-0.584915">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="8.303077"
                        y3="-1.206053"
                        z3="0.599756">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="8.030974"
                        y3="-0.721215"
                        z3="2.705001">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="7.963558"
                        y3="0.669546"
                        z3="1.627514">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="8.096171"
                        y3="-1.428747"
                        z3="-1.556441">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="8.003531"
                        y3="0.235848"
                        z3="-0.990789">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="9.388008"
                        y3="-1.072392"
                        z3="0.595547">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="8.110753"
                        y3="-2.272685"
                        z3="0.773173">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
               </bondArray>
               <formula concise="C13H22BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.95679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H22BN/c1-14(2)12-8-4-5-9-13(12)15-10-6-3-7-11-15/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HHB4HHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s12s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.383,.5258,.1379;1.4593,.3879,.1898;2.3076,1.4657,-.0436;1.9783,-.8714,.4927;3.7067,1.3505,.0075;1.876,2.4362,-.2735;3.3559,-1.0382,.5602;1.3186,-1.7133,.6752;3.7813,-2.0104,.794;4.7318,2.5877,-.3246;5.8111,2.3866,.313;5.9248,.936,.2379;5.089,2.5896,-1.9258;5.781,3.4043,-2.1782;5.5539,1.6609,-2.2917;4.185,2.7392,-2.5332;4.1488,4.0231,.1793;4.8821,4.8255,.0247;3.2486,4.3205,-.3794;3.8781,4.034,1.2438;4.164,.0671,.3164;5.6301,-.0711,.3714;6.155,-.4845,1.7085;6.1951,-.893,-.7417;7.6753,-.384,1.7276;5.6898,.1758,2.4422;5.8174,-1.5081,1.8951;7.7143,-.7948,-.7516;5.7492,-.5184,-1.6637;5.8598,-1.923,-.5849;8.3031,-1.2061,.5998;8.031,-.7212,2.705;7.9636,.6695,1.6275;8.0962,-1.4287,-1.5564;8.0035,.2358,-.9908;9.388,-1.0724,.5955;8.1108,-2.2727,.7732;</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=86GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">OldChk=Pip_Me-H2_DZ.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Pip_Me-H2.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">Pip_Me-H2</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:  "Pip_Me-H2.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 222</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="105">0.00173 0.00234 0.00280 0.00455 0.00484 0.00536 0.00800 0.01563 0.01594 0.01704 0.01741 0.01887 0.02061 0.02318 0.02580 0.02722 0.02728 0.02933 0.03067 0.03449 0.03547 0.03866 0.03904 0.03930 0.03956 0.03986 0.04062 0.04098 0.04132 0.04281 0.04471 0.04889 0.05051 0.05401 0.05530 0.06194 0.06332 0.06843 0.07011 0.07154 0.07450 0.07942 0.08321 0.08448 0.09743 0.10061 0.10363 0.10511 0.10707 0.11203 0.11291 0.11512 0.11628 0.11985 0.12390 0.12734 0.13642 0.14238 0.15110 0.15389 0.17404 0.18001 0.18651 0.19493 0.19913 0.20242 0.20809 0.22163 0.22957 0.23484 0.25889 0.26032 0.26687 0.26872 0.29067 0.29557 0.30120 0.31040 0.32775 0.32942 0.33238 0.33385 0.33588 0.33778 0.33811 0.33907 0.33952 0.34382 0.34587 0.34641 0.34681 0.34721 0.34919 0.35428 0.35622 0.36315 0.36432 0.36530 0.36832 0.39198 0.43093 0.47105 0.49030 0.52564 0.73697</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-6.88256910e-10</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="218">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="218">2.05055 2.62540 2.63298 2.65210 2.05125 2.62156 2.04799 3.09807 2.63545 2.05084 2.62363 2.39338 3.09912 3.07528 1.98945 2.07436 2.07861 2.07664 2.07350 2.07805 2.07488 2.78379 2.82417 2.82348 2.87576 2.06012 2.06458 2.87312 2.05849 2.06579 2.88828 2.06389 2.07079 2.88840 2.06386 2.07095 2.06348 2.07231 2.09170 2.08705 2.10443 2.13727 2.07622 2.06969 2.07993 2.10676 2.09650 2.15529 1.99477 2.13232 2.09915 2.06466 2.11938 1.88552 1.90920 1.96017 1.88277 1.86599 1.95679 1.94133 1.99902 1.93506 1.85960 1.86701 1.85455 1.93955 1.95307 1.97654 1.85381 1.86901 1.86503 2.18531 2.00733 2.09054 1.76085 1.85042 1.90214 1.98993 1.98257 1.95994 1.92198 1.85956 1.87773 1.95670 1.94782 1.89627 1.92502 1.86213 1.87018 1.96088 1.94672 1.89472 1.94483 1.89131 1.90117 1.93923 1.91831 1.86687 1.94030 1.89179 1.90239 1.93935 1.92138 1.86668 1.92655 1.92238 1.91147 1.92375 1.91077 1.86798 -3.14016 0.00315 0.00338 -3.13650 -3.13876 0.00167 0.00089 3.14133 3.09518 -0.00400 -0.04812 3.13588 3.14131 -0.00407 0.00087 3.13867 2.64835 -1.58967 0.59473 -0.53891 1.50625 -2.59253 0.00061 3.13931 -3.09920 0.03950 0.00340 -3.13517 3.14116 0.00259 -3.13239 -1.02269 1.07563 -1.08550 1.02420 3.12252 0.96444 3.07414 -1.11072 3.05701 -1.15697 0.95239 0.99182 3.06103 -1.11279 -1.06811 1.00110 3.11046 0.08483 2.05995 -1.94772 -3.05949 -1.08436 1.19115 -1.06731 1.05856 3.08950 -2.98833 -0.86246 1.16848 1.00820 3.13408 -1.11817 1.03160 -1.10272 -3.12947 2.97953 0.84521 -1.18154 -1.01329 3.13558 1.10883 -0.97332 -3.11214 1.14594 -3.04044 1.10393 -0.92118 1.11089 -1.02792 -3.05303 0.97882 3.11520 -1.14219 3.05389 -1.09291 0.93288 -1.09724 1.03915 3.06494 0.95405 3.08237 -1.15094 3.06508 -1.08978 0.96009 -1.15521 0.97311 3.02299 -0.95480 -3.08232 1.15060 -3.06343 1.09224 -0.95803 1.15508 -0.97244 -3.02271</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="218">-0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00005 -0.00003 -0.00005 -0.00007 -0.00001 -0.00004 -0.00011 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00004 -0.00004 -0.00000 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00006 -0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00026 -0.00025 -0.00031 -0.00027 -0.00026 -0.00032 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00005 -0.00005 -0.00004 -0.00003 -0.00007 -0.00007 -0.00006 -0.00011 -0.00010 -0.00010 -0.00005 -0.00007 -0.00012 -0.00006 -0.00007 -0.00012 -0.00000 -0.00001 -0.00001 -0.00005 -0.00005 -0.00006 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00005 0.00005 0.00004 0.00004 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00004 0.00004 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="218">0.00003 0.00005 0.00004 0.00003 0.00003 0.00005 0.00003 0.00003 0.00006 0.00003 0.00004 0.00005 0.00003 0.00003 0.00009 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00004 0.00002 0.00003 0.00005 0.00003 0.00003 0.00004 0.00003 0.00002 0.00004 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00005 -0.00003 -0.00003 0.00002 -0.00003 0.00000 -0.00003 0.00003 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00003 -0.00004 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00008 -0.00004 -0.00004 -0.00005 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 -0.00004 -0.00006 -0.00004 -0.00002 -0.00003 -0.00004 0.00002 0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00005 0.00006 0.00006 0.00002 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00005 -0.00004 -0.00005 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="218">0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00003 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00000 -0.00004 -0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00033 -0.00033 -0.00036 -0.00031 -0.00031 -0.00033 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00004 -0.00003 -0.00003 -0.00000 -0.00000 0.00000 -0.00007 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00008 -0.00009 -0.00009 -0.00008 -0.00010 -0.00010 -0.00006 -0.00008 -0.00009 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="218">2.05055 2.62541 2.63298 2.65210 2.05125 2.62157 2.04799 3.09807 2.63545 2.05084 2.62363 2.39337 3.09914 3.07527 1.98942 2.07436 2.07862 2.07665 2.07350 2.07805 2.07488 2.78380 2.82418 2.82348 2.87576 2.06012 2.06459 2.87313 2.05849 2.06579 2.88828 2.06389 2.07079 2.88840 2.06386 2.07095 2.06348 2.07231 2.09170 2.08705 2.10443 2.13727 2.07623 2.06969 2.07993 2.10676 2.09649 2.15533 1.99476 2.13228 2.09915 2.06465 2.11938 1.88549 1.90920 1.96018 1.88278 1.86602 1.95677 1.94132 1.99905 1.93505 1.85959 1.86701 1.85454 1.93955 1.95306 1.97655 1.85381 1.86901 1.86503 2.18532 2.00733 2.09054 1.76087 1.85041 1.90215 1.98992 1.98258 1.95994 1.92198 1.85956 1.87773 1.95670 1.94782 1.89627 1.92502 1.86213 1.87018 1.96088 1.94672 1.89472 1.94484 1.89131 1.90117 1.93923 1.91831 1.86687 1.94029 1.89179 1.90239 1.93935 1.92138 1.86668 1.92655 1.92238 1.91147 1.92375 1.91076 1.86798 -3.14016 0.00316 0.00338 -3.13649 -3.13876 0.00167 0.00089 3.14132 3.09520 -0.00400 -0.04810 3.13588 3.14130 -0.00408 0.00087 3.13867 2.64802 -1.59001 0.59437 -0.53922 1.50594 -2.59287 0.00061 3.13932 -3.09923 0.03949 0.00341 -3.13518 3.14117 0.00258 -3.13239 -1.02270 1.07563 -1.08553 1.02416 3.12249 0.96444 3.07413 -1.11072 3.05694 -1.15704 0.95232 0.99176 3.06097 -1.11286 -1.06819 1.00101 3.11037 0.08475 2.05985 -1.94782 -3.05955 -1.08444 1.19106 -1.06730 1.05858 3.08952 -2.98833 -0.86245 1.16849 1.00821 3.13409 -1.11816 1.03157 -1.10275 -3.12951 2.97953 0.84520 -1.18155 -1.01330 3.13556 1.10881 -0.97332 -3.11213 1.14595 -3.04044 1.10393 -0.92117 1.11089 -1.02793 -3.05303 0.97883 3.11521 -1.14218 3.05390 -1.09291 0.93289 -1.09723 1.03916 3.06495 0.95404 3.08237 -1.15094 3.06507 -1.08979 0.96009 -1.15522 0.97311 3.02299 -0.95480 -3.08232 1.15060 -3.06343 1.09224 -0.95803 1.15507 -0.97244 -3.02271</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000003 0.000001 0.000930 0.000202</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.735462e-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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 5 6 7 8 10 21 9 21 11 13 17 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.0851 1.3893 1.3933 1.4034 1.0855 1.3873 1.0837 1.6394 1.3946 1.0853 1.3884 1.2665 1.64 1.6274 1.0528 1.0977 1.1 1.0989 1.0972 1.0997 1.098 1.4731 1.4945 1.4941 1.5218 1.0902 1.0925 1.5204 1.0893 1.0932 1.5284 1.0922 1.0958 1.5285 1.0921 1.0959 1.0919 1.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 12 12 12 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 17 17 17 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 28 28 28 28 28 28 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 21 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">119.8458 119.5793 120.5748 122.4567 118.9588 118.5844 119.1711 120.7086 120.1203 123.4892 114.2917 122.1729 120.2723 118.2961 121.4313 108.0322 109.3892 112.3093 107.8747 106.9135 112.116 111.2299 114.5351 110.8707 106.5471 106.9717 106.2578 111.1279 111.9029 113.2473 106.2156 107.0865 106.8583 125.2091 115.0117 119.779 100.8894 106.0215 108.9847 114.0145 113.5928 112.2966 110.1214 106.5449 107.5861 112.1105 111.6018 108.6483 110.2957 106.6924 107.1536 112.35 111.5388 108.5594 111.4308 108.3642 108.9288 111.1095 109.9108 106.964 111.1708 108.3917 108.9988 111.1167 110.0869 106.9527 110.3833 110.1443 109.5191 110.2229 109.4788 107.0274</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 5 7 7 7 12 12 12 21 21 21 24 24 24 12 12 12 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 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 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 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 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-179.9177 0.1805 0.1935 -179.7083 -179.8379 0.0956 0.0512 179.9847 177.3407 -0.2293 -2.7571 179.6728 179.9838 -0.2335 0.0499 179.8327 151.7395 -91.0816 34.0755 -30.8772 86.3017 -148.5412 0.035 179.8692 -177.5708 2.2634 0.1951 -179.6319 179.9752 0.1482 -179.4725 -58.596 61.6291 -62.1945 58.6821 178.9072 55.2585 176.1351 -63.6398 175.1536 -66.2894 54.568 56.8271 175.3842 -63.7585 -61.1984 57.3586 178.216 4.8603 118.0266 -111.5961 -175.2958 -62.1294 68.2479 -61.1525 60.6512 177.0156 -171.2189 -49.4152 66.9492 57.7657 179.5695 -64.0661 59.1065 -63.1812 -179.3054 170.7145 48.4267 -67.6974 -58.057 179.6552 63.531 -55.7671 -178.3122 65.6576 -174.2044 63.2504 -52.7797 63.6494 -58.8957 -174.9259 56.082 178.4877 -65.4427 174.975 -62.6192 53.4503 -62.8671 59.5386 175.6081 54.6628 176.6068 -65.9438 175.616 -62.44 55.0094 -66.1888 55.7551 173.2045 -54.7061 -176.6038 65.9246 -175.5217 62.5807 -54.8909 66.181 -55.7166</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">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">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">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">7</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">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">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">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="703">0.000000 1.086333 0.000000 2.149505 1.391287 0.000000 2.150138 1.395371 2.420376 0.000000 3.426989 2.451690 1.404775 2.856597 0.000000 2.459208 2.140961 1.086776 3.396765 2.146935 0.000000 3.385586 2.401628 2.780768 1.389269 2.476798 3.867350 0.000000 2.485409 2.161081 3.405948 1.084985 3.941576 4.292852 2.149330 0.000000 4.290829 3.392443 3.867382 2.153803 3.452580 4.954022 1.086711 2.483447 0.000000 4.834991 3.976532 2.685987 4.496155 1.640606 2.860310 3.977805 5.581032 4.826750 0.000000 5.740838 4.790387 3.640009 5.033614 2.365388 3.978921 4.221145 6.092831 4.866726 1.269600 0.000000 5.557846 4.499257 3.666589 4.348185 2.268212 4.348020 3.255862 5.331724 3.685831 2.113710 1.456961 0.000000 5.537504 4.743177 3.541420 5.244449 2.680178 3.616245 4.726965 6.284548 5.501576 1.640552 2.361097 2.848540 0.000000 6.541223 5.777780 4.514278 6.314740 3.646574 4.451321 5.754574 7.365055 6.492438 2.281109 2.691235 3.456937 1.098309 0.000000 5.824845 4.954173 3.953478 5.191371 2.965532 4.266308 4.499897 6.174544 5.112917 2.324707 2.716076 2.657340 1.101130 1.761787 0.000000 5.146726 4.513636 3.368142 5.202172 2.934660 3.244974 4.952273 6.191500 5.813118 2.280338 3.296886 3.735938 1.099348 1.765066 1.759259 0.000000 5.139468 4.521968 3.159150 5.363409 2.714344 2.808753 5.137186 6.415783 6.075927 1.629170 2.336569 3.562042 2.714806 2.933346 3.695937 3.001190 0.000000 6.224266 5.606638 4.233288 6.411371 3.668350 3.851525 6.082620 7.475063 6.966562 2.269827 2.625727 4.032456 2.974261 2.771354 3.978861 3.373588 1.097876 0.000000 4.783183 4.357845 3.024613 5.415776 3.029912 2.333651 5.441501 6.422107 6.460776 2.281584 3.284245 4.358709 2.962185 3.238543 4.005606 2.831292 1.100434 1.756885 0.000000 5.074150 4.500660 3.274250 5.313891 2.959580 2.977260 5.144675 6.317148 6.061974 2.297926 2.704982 3.846917 3.687663 3.965779 4.575979 4.004565 1.098474 1.766481 1.764455 0.000000 3.812841 2.726543 2.351949 2.385169 1.397047 3.345982 1.390692 3.375593 2.165782 2.662105 2.844831 1.965136 3.499429 4.469296 3.357689 3.906522 3.958453 4.821090 4.406108 4.083944 0.000000 5.286107 4.199920 3.684137 3.740488 2.419259 4.560261 2.478553 4.623722 2.712565 2.891426 2.464953 1.057729 3.556505 4.312894 3.177616 4.292157 4.358167 4.965437 5.051874 4.547791 1.473694 0.000000 6.066584 5.011680 4.655705 4.367223 3.500696 5.546986 3.075755 5.095949 2.966333 3.949355 3.210719 2.057560 4.877922 5.510789 4.578759 5.680234 5.165508 5.714146 5.991259 5.081107 2.491263 1.494721 0.000000 6.047077 4.993639 4.600359 4.393855 3.433194 5.473388 3.126867 5.144062 3.071425 3.798756 3.466309 2.092301 3.841071 4.549897 3.055456 4.521389 5.404062 5.917098 5.999510 5.795372 2.483340 1.494582 2.484280 0.000000 7.518809 6.449740 5.947331 5.849651 4.660159 6.752066 4.521984 6.578960 4.322058 4.659060 3.626628 2.650667 5.373864 5.761508 4.983624 6.331763 5.852922 6.151478 6.794722 5.845664 3.811111 2.473863 1.523732 2.923596 0.000000 5.796129 4.797466 4.391226 4.321209 3.352728 5.199069 3.234704 5.079281 3.337482 3.793474 3.071776 2.343587 5.026612 5.637355 4.963233 5.795739 4.722081 5.302500 5.576773 4.427723 2.619027 2.086345 1.091249 3.396310 2.183136 0.000000 6.062809 5.049368 4.992087 4.136554 4.023683 5.982939 2.839408 4.665868 2.368692 4.783428 4.203736 2.954920 5.649833 6.381573 5.257453 6.349355 6.026863 6.669879 6.763531 5.907664 2.776243 2.102824 1.093829 2.733802 2.177896 1.775128 0.000000 7.502188 6.435065 5.902820 5.869925 4.608625 6.689871 4.558056 6.617012 4.397179 4.529810 3.857038 2.678994 4.441288 4.837910 3.615190 5.302772 6.065645 6.341264 6.800590 6.481955 3.806374 2.475631 2.929085 1.522373 2.513320 3.903978 3.333445 0.000000 5.756010 4.760258 4.290165 4.358273 3.233798 5.065988 3.308143 5.150600 3.484140 3.532165 3.514261 2.400426 3.188094 3.956385 2.276317 3.716792 5.155891 5.670913 5.596205 5.716574 2.603198 2.087108 3.396683 1.090574 3.902459 4.164646 3.694518 2.184055 0.000000 6.042659 5.030363 4.938998 4.163290 3.962626 5.913558 2.891993 4.717480 2.495834 4.656848 4.402340 2.975693 4.770223 5.560958 3.981264 5.323210 6.234380 6.846070 6.770652 6.538893 2.765592 2.096866 2.723186 1.094478 3.318464 3.687435 2.514828 2.177090 1.774519 0.000000 8.120343 7.038884 6.595273 6.334534 5.292765 7.438846 4.950213 7.003323 4.596883 5.291600 4.381666 3.221099 5.578118 5.944172 4.913004 6.506846 6.691734 6.957946 7.553135 6.888647 4.339759 2.912908 2.522691 2.518125 1.530321 3.483262 2.819130 1.530344 3.481189 2.808397 0.000000 8.163119 7.123408 6.715232 6.446058 5.501621 7.531588 5.153387 7.082436 4.834652 5.568828 4.506404 3.642676 6.407853 6.777002 6.064397 7.362387 6.630202 6.918465 7.602902 6.480244 4.613097 3.410643 2.137374 3.908907 1.093389 2.520816 2.484923 3.471864 4.932906 4.120900 2.177421 0.000000 7.726861 6.667193 5.951159 6.283774 4.605306 6.617684 5.028557 7.123257 5.036711 4.234889 3.051084 2.481668 4.957362 5.169704 4.706290 5.989367 5.281710 5.416285 6.291942 5.306381 4.064356 2.751586 2.146934 3.343953 1.096869 2.465225 3.069130 2.804768 4.140891 4.005225 2.165510 1.760608 0.000000 8.135327 7.099131 6.646322 6.475965 5.425634 7.434709 5.206055 7.141234 4.947841 5.382229 4.824202 3.677806 5.032538 5.394894 4.068111 5.798549 6.951075 7.207315 7.611749 7.448172 4.605148 3.411928 3.913968 2.136542 3.471822 4.935000 4.136664 1.093363 2.519653 2.487879 2.177519 4.320271 3.815494 0.000000 7.709093 6.651604 5.903646 6.303208 4.549903 6.550060 5.062545 7.159848 5.104762 4.084034 3.336494 2.514130 3.861185 4.048292 3.118289 4.819442 5.529156 5.642619 6.298256 6.036435 4.059507 2.753685 3.349908 2.146311 2.807428 4.140331 4.018541 1.096880 2.470595 3.069342 2.167635 3.817798 2.654280 1.760517 0.000000 9.157157 8.072257 7.548662 7.413153 6.204301 8.336447 6.032339 8.095256 5.688112 5.993602 4.983815 4.019366 6.184542 6.383177 5.523332 7.168586 7.320320 7.444050 8.229630 7.540195 5.354165 3.895458 3.469352 3.466250 2.165358 4.317932 3.824602 2.166373 4.318838 3.816456 1.093142 2.532718 2.475553 2.535130 2.478857 0.000000 8.243358 7.187539 6.951178 6.296760 5.754080 7.883003 4.917141 6.815904 4.337449 6.020446 5.216192 3.919246 6.329051 6.809284 5.603897 7.173750 7.462385 7.833782 8.272825 7.609949 4.610897 3.340974 2.810182 2.804996 2.160463 3.826418 2.665060 2.160140 3.820093 2.652088 1.097618 2.478988 3.067293 2.477811 3.068517 1.761714 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8216049 0.4442787 0.3481361</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="H"
                                 id="a1"
                                 x3="0.388191"
                                 y3="0.52574"
                                 z3="0.147487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.463598"
                                 y3="0.389413"
                                 z3="0.196166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.308358"
                                 y3="1.468634"
                                 z3="-0.031474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.984774"
                                 y3="-0.869044"
                                 z3="0.489384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.706289"
                                 y3="1.353989"
                                 z3="0.016038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="1.874031"
                                 y3="2.438432"
                                 z3="-0.25308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.36086"
                                 y3="-1.033014"
                                 z3="0.55282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.32781"
                                 y3="-1.712345"
                                 z3="0.667574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.786065"
                                 y3="-2.005302"
                                 z3="0.780069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a10"
                                 x3="4.727268"
                                 y3="2.594599"
                                 z3="-0.309865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="5.79488"
                                 y3="2.40609"
                                 z3="0.344926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="5.932071"
                                 y3="0.933271"
                                 z3="0.231117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.10657"
                                 y3="2.58279"
                                 z3="-1.905338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="5.798088"
                                 y3="3.397746"
                                 z3="-2.155551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="5.578269"
                                 y3="1.652972"
                                 z3="-2.255816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.208206"
                                 y3="2.723572"
                                 z3="-2.522375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.126898"
                                 y3="4.030185"
                                 z3="0.166548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.858963"
                                 y3="4.833932"
                                 z3="0.018134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.236517"
                                 y3="4.31501"
                                 z3="-0.41254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.837434"
                                 y3="4.048967"
                                 z3="1.225515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.16698"
                                 y3="0.071971"
                                 z3="0.314628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="5.63264"
                                 y3="-0.067021"
                                 z3="0.36559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.158406"
                                 y3="-0.478786"
                                 z3="1.70257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.193673"
                                 y3="-0.895676"
                                 z3="-0.743899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.677265"
                                 y3="-0.385893"
                                 z3="1.719072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.698715"
                                 y3="0.185217"
                                 z3="2.434861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.81573"
                                 y3="-1.498707"
                                 z3="1.892194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.711217"
                                 y3="-0.803418"
                                 z3="-0.755628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.749021"
                                 y3="-0.525262"
                                 z3="-1.666754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.855258"
                                 y3="-1.922507"
                                 z3="-0.582292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="8.299583"
                                 y3="-1.212803"
                                 z3="0.594358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.031898"
                                 y3="-0.720989"
                                 z3="2.696194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.970278"
                                 y3="0.664951"
                                 z3="1.615737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.088935"
                                 y3="-1.439897"
                                 z3="-1.558751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.004297"
                                 y3="0.224419"
                                 z3="-0.997813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="9.38385"
                                 y3="-1.083665"
                                 z3="0.588323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.103952"
                                 y3="-2.277301"
                                 z3="0.770834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H22BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.95679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C13H22BN/c1-14(2)12-8-4-5-9-13(12)15-10-6-3-7-11-15/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HHB4HHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s12s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.3882,.5257,.1475;1.4636,.3894,.1962;2.3084,1.4686,-.0315;1.9848,-.869,.4894;3.7063,1.354,.016;1.874,2.4384,-.2531;3.3609,-1.033,.5528;1.3278,-1.7123,.6676;3.7861,-2.0053,.7801;4.7273,2.5946,-.3099;5.7949,2.4061,.3449;5.9321,.9333,.2311;5.1066,2.5828,-1.9053;5.7981,3.3977,-2.1556;5.5783,1.653,-2.2558;4.2082,2.7236,-2.5224;4.1269,4.0302,.1665;4.859,4.8339,.0181;3.2365,4.315,-.4125;3.8374,4.049,1.2255;4.167,.072,.3146;5.6326,-.067,.3656;6.1584,-.4788,1.7026;6.1937,-.8957,-.7439;7.6773,-.3859,1.7191;5.6987,.1852,2.4349;5.8157,-1.4987,1.8922;7.7112,-.8034,-.7556;5.749,-.5253,-1.6668;5.8553,-1.9225,-.5823;8.2996,-1.2128,.5944;8.0319,-.721,2.6962;7.9703,.665,1.6157;8.0889,-1.4399,-1.5588;8.0043,.2244,-.9978;9.3839,-1.0837,.5883;8.104,-2.2773,.7708;</scalar>
                        </formula>
                     </molecule>
                  </module>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8254130 0.4444737 0.3483864</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="484">0.27214 0.49558 0.02956 -0.04144 0.01421 0.00442 0.00563 1.10444 0.88469 0.23204 0.23516 0.16876 0.75645 0.52255 0.52873 0.43045 0.45354 0.24381 0.16245 0.35571 0.22492 0.08201 -0.05785 0.01489 0.00478 0.00436 0.01091 0.02258 0.01609 1.10444 0.88470 0.23676 0.22895 0.16903 0.75598 0.53014 0.52031 0.42990 0.46613 0.18816 0.25243 0.36660 -0.19711 0.04523 0.06178 0.04977 0.00385 0.00908 0.00524 0.01857 0.02214 1.10439 0.88474 0.23312 0.23105 0.17477 0.75243 0.52425 0.52217 0.44342 0.45250 0.19450 0.23530 0.36708 0.21120 -0.00472 0.09798 0.02202 0.00425 0.00920 0.00639 0.01696 0.02136 1.10461 0.88460 0.23826 0.23327 0.14868 0.76651 0.54060 0.53473 0.38584 0.45920 0.21811 0.19328 0.30438 -0.10890 -0.12046 0.04655 -0.05168 0.00478 0.00942 0.00916 0.02067 0.01430 0.27283 0.48675 0.05231 -0.03867 0.00545 0.01307 0.00592 1.10437 0.88466 0.23874 0.22645 0.17631 0.75102 0.53271 0.51165 0.44526 0.45274 0.18068 0.22520 0.37345 -0.02613 -0.06944 0.02591 0.02580 0.00408 0.01177 0.00574 0.01544 0.02052 0.27198 0.49383 0.02570 -0.04874 0.00803 0.01036 0.00628 0.27160 0.49123 0.04820 -0.03539 0.00584 0.01272 0.00655 1.13194 0.85514 0.15111 0.16815 0.16624 0.58608 0.35276 0.38560 0.38737 0.22508 0.16215 0.14044 0.14102 0.27898 0.00303 0.09629 0.03416 0.02678 0.02277 0.02027 0.01920 0.02694 0.25983 0.57383 0.28411 -0.10267 0.00504 0.00321 0.00336 0.24518 0.37202 0.13320 0.09678 0.00750 0.03571 0.00580 1.10435 0.88489 0.20716 0.20386 0.22621 0.73308 0.48906 0.48132 0.53279 0.49726 0.34921 0.33704 0.39107 0.09012 0.03164 -0.00378 -0.03648 0.00458 0.01014 0.00615 0.00436 0.00956 0.27024 0.48779 0.08642 0.00880 0.00777 0.00905 0.00667 0.27146 0.49652 0.12648 0.00855 0.00646 0.01005 0.00740 0.26980 0.48805 0.08021 -0.01207 0.01000 0.00514 0.00831 1.10432 0.88493 0.20821 0.22346 0.20780 0.73004 0.49184 0.52722 0.49026 0.50922 0.35575 0.38742 0.34466 0.06772 0.01041 -0.02969 0.00052 0.01057 0.00658 0.00280 0.00441 0.01008 0.27037 0.48907 0.08538 -0.01273 0.00850 0.00971 0.00535 0.27005 0.49178 0.09825 -0.00140 0.00990 0.00674 0.00704 0.27067 0.48880 0.09206 -0.01083 0.00571 0.00615 0.01157 1.10448 0.88462 0.18067 0.24935 0.19918 0.75247 0.44541 0.54615 0.49242 0.42854 0.06394 0.20814 0.39708 0.10894 0.17429 -0.27465 -0.05535 0.00721 0.00863 0.01205 0.03463 0.02431 1.09541 0.89593 0.25848 0.27736 0.25062 0.85955 0.60439 0.63202 0.59309 0.67296 0.39689 0.43562 0.37650 -0.51025 -0.14440 -0.00388 -0.06240 0.00906 0.00854 0.00581 0.00860 0.00547 1.10446 0.88481 0.21982 0.22634 0.18103 0.74455 0.52845 0.53600 0.45203 0.49358 0.24418 0.34664 0.18510 -0.05087 0.01991 0.03001 -0.02923 0.01659 0.01695 0.01264 0.01365 0.01225 1.10446 0.88479 0.21897 0.21064 0.19748 0.74556 0.52698 0.50793 0.48167 0.48432 0.23445 0.29034 0.24596 -0.03722 0.01414 0.00726 0.02753 0.01362 0.01625 0.01381 0.01524 0.01330 1.10429 0.88500 0.20347 0.21841 0.21778 0.73042 0.49997 0.52220 0.51964 0.49798 0.20017 0.32540 0.32830 0.12714 -0.02432 -0.02417 0.01703 0.01503 0.00873 0.00742 0.01684 0.00866 0.27209 0.46683 -0.00993 -0.02053 0.00559 0.00772 0.00748 0.27352 0.46629 0.02068 0.00961 0.00484 0.01226 0.00342 1.10429 0.88500 0.20400 0.22073 0.21515 0.73063 0.50014 0.52410 0.51756 0.49620 0.20512 0.36528 0.28543 0.08680 -0.01970 0.02378 -0.03960 0.01258 0.01021 0.01124 0.01534 0.00740 0.27231 0.46285 0.00943 -0.00159 0.00548 0.00533 0.01066 0.27344 0.46607 0.01445 -0.00471 0.00474 0.01197 0.00364 1.10431 0.88504 0.21836 0.21391 0.20531 0.72984 0.51638 0.51198 0.50753 0.49931 0.35864 0.29828 0.19529 0.31040 0.05527 -0.03828 -0.06429 0.01614 0.00949 0.01094 0.01709 0.00429 0.27130 0.47928 0.01767 -0.02755 0.00554 0.00553 0.01126 0.27124 0.47444 0.02318 0.01138 0.00488 0.01221 0.00434 0.27127 0.47890 0.01647 -0.03247 0.00566 0.00753 0.00909 0.27118 0.47460 0.02138 0.00930 0.00489 0.01201 0.00451 0.27247 0.48021 0.01866 -0.02816 0.01287 0.00481 0.00441 0.27223 0.48339 0.04278 0.02723 0.00460 0.01206 0.00451</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.1942 -8.6681 2.3432</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.9105</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-42.6616 -114.0085 -96.9341</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-43.8763 14.1595 0.9638</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">41.8731 -29.4738 -12.3993 -43.8763 14.1595 0.9638</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-927.7970 -254.1099 -16.6841 -554.2648 -283.9405 74.9479 -459.6422 -69.5856 -6.0146 10.5503</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12426.4193 -2280.6287 -710.5780 -1764.6067 317.4125 -910.0947 148.3450 -107.8585 188.6029 -3437.1798 -2729.7773 -473.5931 118.9197 -42.1947 -254.8358</array>
                  </list>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">1 6 6 6 6 1 6 1 1 5 1 1 6 1 1 1 6 1 1 1 6 7 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000877803 -0.000086583 0.000044598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001113172 -0.000150314 0.000053058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066677 -0.000270821 0.000039630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000665633 0.000652210 -0.000152104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000689166 -0.002170121 0.000354092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000105157 -0.000828034 0.000194365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000429235 0.001630964 -0.000383196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000487379 0.000686209 -0.000163639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000456673 0.000944182 -0.000215596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000269391 0.000229395 0.000246671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000609758 0.000509641 -0.000357703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056054 -0.001852671 0.000178873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000427479 -0.000337711 -0.000297777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000210151 -0.000207512 0.000203761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361787 0.000510407 0.000465926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000060426 -0.000011024 0.000410385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000186211 0.000143182 -0.000317318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000140586 -0.000352017 0.000089359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000363417 -0.000299638 0.000124613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000237636 -0.000180432 -0.000291720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000436645 -0.000055867 0.000039649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000527 0.001198463 -0.000193322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000272087 -0.000132089 -0.000013685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000231618 -0.000129589 -0.000008036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000192583 -0.000191776 -0.000138307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000391345 -0.000461097 -0.000403856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000236958 0.000778072 -0.000136407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238048 -0.000123585 0.000215015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421490 -0.000350695 0.000639895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000242752 0.000716544 -0.000160817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000197727 0.000283903 -0.000036915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000286292 0.000252184 -0.000720745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000183758 -0.000708592 0.000034366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000310927 0.000473547 0.000584233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000163742 -0.000647414 0.000181281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000789484 -0.000097414 -0.000000056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141070 0.000636096 -0.000108571</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.002170121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000506290</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">-588.199471282</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT58026.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jul  5 15:25:29 2021</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">H C C C C H C H H B H H C H H H C H H H C N C C C H H C H H C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.219904 -0.401461 -0.152071 -0.504380 0.164108 0.202327 -0.116926 0.232555 0.199257 -0.381489 -0.026721 0.103809 -0.553567 0.123260 0.073077 0.150562 -0.548536 0.144354 0.117637 0.135861 0.007474 0.334642 -0.188880 -0.217488 -0.405401 0.270748 0.209385 -0.361688 0.235537 0.230394 -0.565216 0.236980 0.198329 0.243559 0.202134 0.234718 0.153212</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="51">-10.30634 -10.30206 -10.29853 -10.28868 -10.28566 -10.27715 -10.26426 -10.21345 -10.20624 -6.75548 -1.12383 -0.96272 -0.92978 -0.89834 -0.84970 -0.84640 -0.78591 -0.76274 -0.75997 -0.72820 -0.72214 -0.69888 -0.68466 -0.63819 -0.61783 -0.59328 -0.58951 -0.56991 -0.54240 -0.53942 -0.53695 -0.52428 -0.51080 -0.50984 -0.49014 -0.47735 -0.46921 -0.46141 -0.45335 -0.44618 -0.43778 -0.43524 -0.43170 -0.42502 -0.41894 -0.41603 -0.35013 -0.33982 -0.33330 -0.32563 -0.30329</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="426">0.03267 0.04362 0.04697 0.04933 0.05116 0.05916 0.06040 0.06345 0.06938 0.07154 0.07577 0.07954 0.08284 0.08817 0.09743 0.09887 0.10041 0.10598 0.11306 0.11829 0.12209 0.12572 0.13069 0.13249 0.13607 0.13864 0.14562 0.14720 0.15168 0.15380 0.15797 0.16253 0.16876 0.17010 0.17052 0.17497 0.17886 0.18303 0.18407 0.18496 0.18953 0.19046 0.19407 0.19669 0.20107 0.20120 0.20520 0.20654 0.21011 0.21179 0.21467 0.21782 0.22059 0.22378 0.22739 0.22931 0.23295 0.23757 0.24067 0.24338 0.24650 0.25143 0.25321 0.25815 0.26053 0.26116 0.26412 0.26503 0.27403 0.27637 0.28053 0.28112 0.28125 0.28662 0.28917 0.29510 0.29948 0.30068 0.30249 0.31017 0.31419 0.31722 0.31873 0.32312 0.32768 0.33017 0.33297 0.33451 0.33937 0.34696 0.35035 0.35555 0.36282 0.36702 0.36896 0.37291 0.37978 0.38560 0.39125 0.39368 0.39935 0.40241 0.40439 0.40705 0.41407 0.42217 0.42797 0.43369 0.43756 0.44182 0.45012 0.45378 0.46272 0.47116 0.47801 0.49346 0.50593 0.51525 0.53122 0.54890 0.55205 0.55750 0.56425 0.57174 0.58956 0.59208 0.60448 0.61569 0.62805 0.63072 0.63622 0.64395 0.65215 0.65436 0.66096 0.66399 0.66587 0.67185 0.68109 0.69237 0.69905 0.70340 0.70596 0.71341 0.72045 0.72679 0.73473 0.74213 0.74931 0.76176 0.76798 0.77541 0.78018 0.78467 0.79311 0.79608 0.80055 0.80722 0.81219 0.81825 0.82165 0.83179 0.83706 0.84038 0.84104 0.84446 0.84812 0.85041 0.85545 0.86710 0.87117 0.88218 0.88504 0.89345 0.90286 0.90865 0.91752 0.92227 0.93695 0.95015 0.95447 0.96585 0.96731 0.97912 0.98219 0.99128 1.00150 1.00873 1.01615 1.03645 1.04222 1.04900 1.07016 1.07496 1.10277 1.12340 1.13045 1.14517 1.15475 1.16720 1.18028 1.19338 1.20118 1.21155 1.22767 1.23585 1.24579 1.26671 1.28800 1.31099 1.32527 1.34279 1.36052 1.36912 1.39204 1.41594 1.43465 1.44700 1.46223 1.49698 1.50796 1.53088 1.54077 1.55757 1.57382 1.59326 1.59968 1.60879 1.61241 1.61726 1.62832 1.64031 1.65069 1.65904 1.66315 1.66587 1.67427 1.67814 1.68648 1.69016 1.69874 1.70118 1.71394 1.71832 1.72245 1.73569 1.73966 1.75177 1.75553 1.76183 1.77716 1.78634 1.78955 1.79585 1.80215 1.80989 1.82421 1.83259 1.84031 1.85132 1.86899 1.87262 1.87599 1.88281 1.89156 1.90002 1.90448 1.92079 1.92811 1.94455 1.94658 1.96600 1.97414 1.98423 2.00853 2.01637 2.02111 2.03818 2.04734 2.06294 2.06927 2.07955 2.08467 2.09510 2.10313 2.11580 2.12774 2.16237 2.18278 2.20124 2.21487 2.22115 2.22565 2.25138 2.25894 2.26526 2.29209 2.30279 2.30665 2.34521 2.35345 2.36294 2.37176 2.38342 2.39426 2.40902 2.41728 2.43112 2.44391 2.45722 2.48236 2.49647 2.51305 2.52697 2.55575 2.56592 2.57216 2.58006 2.58404 2.60062 2.61542 2.62160 2.62415 2.63169 2.63686 2.64710 2.66850 2.67650 2.68591 2.69116 2.71926 2.72985 2.73793 2.74476 2.75523 2.77150 2.77302 2.79166 2.79845 2.81029 2.82572 2.83659 2.84306 2.84737 2.85644 2.86470 2.87501 2.90061 2.91361 2.92061 2.92858 2.93446 2.94601 2.95256 2.95786 2.96685 2.97521 2.98203 2.99477 3.00081 3.01162 3.03303 3.05184 3.06895 3.08439 3.11033 3.13327 3.14498 3.16261 3.16799 3.21871 3.24403 3.27372 3.29828 3.33156 3.36046 3.39254 3.42028 3.50533 3.52109 3.55066 3.58949 3.60481 3.64830 3.67534 3.70546 3.75935 3.80047 3.86102 3.88343 3.89091 3.91168 3.91858 3.93374 3.95941 3.97639 3.98187 4.01146 4.03436 4.11599 4.16161 4.20750 4.24352 4.26392 4.29256 4.36393 4.42806 4.83799 4.86745 4.94868 4.99250 14.88908 23.75693 23.97148 24.02682 24.05719 24.06629 24.09427 24.11336 24.12595 24.16919 24.18147 24.22727 24.24491 24.33585 35.66141</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">52 53 54 55 56 57 58 59 60 61</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">-0.35013 -0.33982 -0.33330 -0.32563 -0.30329 0.03267 0.04362 0.04697 0.04933 0.05116</array>
                        <matrix cols="10"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">2   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3   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>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <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">5   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">6   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   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">8   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">9   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">10  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">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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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">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  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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                     </module>
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               </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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">H C C C C H C H H B H H C H H H C H H H C N C C C H H C H H C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.219259 -0.404913 -0.134870 -0.511847 0.155060 0.201785 -0.116180 0.231749 0.199119 -0.385637 -0.032418 0.117394 -0.551537 0.123574 0.070014 0.150464 -0.545057 0.144381 0.117096 0.136284 0.020948 0.324907 -0.197773 -0.213736 -0.403145 0.272752 0.209871 -0.366046 0.237793 0.229852 -0.568523 0.237218 0.198460 0.243505 0.201126 0.235349 0.153722</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">52 53 54 55 56 57 58 59 60 61</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">-0.350127 -0.339825 -0.333300 -0.325630 -0.303292 0.032668 0.043618 0.046973 0.049325 0.051163</array>
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                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.853735810095D+02</scalar>
                  </module>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.2392 -8.7481 2.3060</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.9909</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-44.2413 13.9732 0.9528</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">42.2546 -29.8122 -12.4425 -44.2413 13.9732 0.9528</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-923.3882 -255.5668 -17.0381 -554.9702 -285.9534 74.0554 -459.4349 -69.5816 -6.2211 10.3761</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12387.1233 -2289.2150 -702.4223 -1774.4677 315.3447 -912.1512 145.9746 -106.9905 185.2959 -3439.6969 -2727.4623 -472.5078 117.0357 -42.6283 -254.2023</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-588.1994713</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.713E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.492E-7</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">31.4152965,-22.1646224,-9.2506741,-32.8922882,10.388764,0.7083905</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H22B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6678465 -3.4417576 0.9072589</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        y3="0.52573989"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.74" size="3">-0.000001115 0.000000583 -0.000000385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">-0.000001293 0.000000059 0.000000067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.76" size="3">0.000000249 0.000000872 -0.000000255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.77" size="3">-0.000001166 0.000000034 0.000000172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.78" size="3">0.000000583 0.000002815 -0.000001598</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.80" size="3">0.000000690 -0.000001251 0.000000342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.81" size="3">-0.000000929 -0.000000316 0.000000464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.82" size="3">-0.000000122 -0.000000942 0.000000659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.83" size="3">0.000000453 -0.000000451 0.000002108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.84" size="3">0.000000363 0.000000795 0.000000431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.85" size="3">0.000000107 -0.000001837 -0.000004669</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.87" size="3">0.000000834 -0.000000595 -0.000000559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.88" size="3">0.000000886 -0.000002438 -0.000001042</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.90" size="3">0.000000108 -0.000000054 -0.000001051</array>
                     </property>
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                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.95679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H22BN/c1-14(2)12-8-4-5-9-13(12)15-10-6-3-7-11-15/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HHB4HHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s12s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.3882,.5257,.1475;1.4636,.3894,.1962;2.3084,1.4686,-.0315;1.9848,-.869,.4894;3.7063,1.354,.016;1.874,2.4384,-.2531;3.3609,-1.033,.5528;1.3278,-1.7123,.6676;3.7861,-2.0053,.7801;4.7273,2.5946,-.3099;5.7949,2.4061,.3449;5.9321,.9333,.2311;5.1066,2.5828,-1.9053;5.7981,3.3977,-2.1556;5.5783,1.653,-2.2558;4.2082,2.7236,-2.5224;4.1269,4.0302,.1665;4.859,4.8339,.0181;3.2365,4.315,-.4125;3.8374,4.049,1.2255;4.167,.072,.3146;5.6326,-.067,.3656;6.1584,-.4788,1.7026;6.1937,-.8957,-.7439;7.6773,-.3859,1.7191;5.6987,.1852,2.4349;5.8157,-1.4987,1.8922;7.7112,-.8034,-.7556;5.749,-.5253,-1.6668;5.8553,-1.9225,-.5823;8.2996,-1.2128,.5944;8.0319,-.721,2.6962;7.9703,.665,1.6157;8.0889,-1.4399,-1.5588;8.0043,.2244,-.9978;9.3839,-1.0837,.5883;8.104,-2.2773,.7708;</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-IRENE3233</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Pip_Me-H2</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">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>
                  <atom elementType="H"
                        id="a1"
                        x3="0.388191"
                        y3="0.52574"
                        z3="0.147487">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.463598"
                        y3="0.389413"
                        z3="0.196166">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="2.308358"
                        y3="1.468634"
                        z3="-0.031474">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="1.984774"
                        y3="-0.869044"
                        z3="0.489384">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="3.706289"
                        y3="1.353989"
                        z3="0.016038">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a6"
                        x3="1.874031"
                        y3="2.438432"
                        z3="-0.25308">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="3.36086"
                        y3="-1.033014"
                        z3="0.55282">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="1.32781"
                        y3="-1.712345"
                        z3="0.667574">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="3.786065"
                        y3="-2.005302"
                        z3="0.780069">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a10"
                        x3="4.727268"
                        y3="2.594599"
                        z3="-0.309865">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="5.79488"
                        y3="2.40609"
                        z3="0.344926">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="5.932071"
                        y3="0.933271"
                        z3="0.231117">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="5.10657"
                        y3="2.58279"
                        z3="-1.905338">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="5.798088"
                        y3="3.397746"
                        z3="-2.155551">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="5.578269"
                        y3="1.652972"
                        z3="-2.255816">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="4.208206"
                        y3="2.723572"
                        z3="-2.522375">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="4.126898"
                        y3="4.030185"
                        z3="0.166548">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="4.858963"
                        y3="4.833932"
                        z3="0.018134">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="3.236517"
                        y3="4.31501"
                        z3="-0.41254">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="3.837434"
                        y3="4.048967"
                        z3="1.225515">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="4.16698"
                        y3="0.071971"
                        z3="0.314628">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a22"
                        x3="5.63264"
                        y3="-0.067021"
                        z3="0.36559">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="6.158406"
                        y3="-0.478786"
                        z3="1.70257">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="6.193673"
                        y3="-0.895676"
                        z3="-0.743899">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="7.677265"
                        y3="-0.385893"
                        z3="1.719072">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="5.698715"
                        y3="0.185217"
                        z3="2.434861">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="5.81573"
                        y3="-1.498707"
                        z3="1.892194">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="7.711217"
                        y3="-0.803418"
                        z3="-0.755628">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="5.749021"
                        y3="-0.525262"
                        z3="-1.666754">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="5.855258"
                        y3="-1.922507"
                        z3="-0.582292">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="8.299583"
                        y3="-1.212803"
                        z3="0.594358">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="8.031898"
                        y3="-0.720989"
                        z3="2.696194">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="7.970278"
                        y3="0.664951"
                        z3="1.615737">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="8.088935"
                        y3="-1.439897"
                        z3="-1.558751">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="8.004297"
                        y3="0.224419"
                        z3="-0.997813">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="9.38385"
                        y3="-1.083665"
                        z3="0.588323">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="8.103952"
                        y3="-2.277301"
                        z3="0.770834">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
               </bondArray>
               <formula concise="C13H22BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.95679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H22BN/c1-14(2)12-8-4-5-9-13(12)15-10-6-3-7-11-15/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HHB4HHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s12s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.3882,.5257,.1475;1.4636,.3894,.1962;2.3084,1.4686,-.0315;1.9848,-.869,.4894;3.7063,1.354,.016;1.874,2.4384,-.2531;3.3609,-1.033,.5528;1.3278,-1.7123,.6676;3.7861,-2.0053,.7801;4.7273,2.5946,-.3099;5.7949,2.4061,.3449;5.9321,.9333,.2311;5.1066,2.5828,-1.9053;5.7981,3.3977,-2.1556;5.5783,1.653,-2.2558;4.2082,2.7236,-2.5224;4.1269,4.0302,.1665;4.859,4.8339,.0181;3.2365,4.315,-.4125;3.8374,4.049,1.2255;4.167,.072,.3146;5.6326,-.067,.3656;6.1584,-.4788,1.7026;6.1937,-.8957,-.7439;7.6773,-.3859,1.7191;5.6987,.1852,2.4349;5.8157,-1.4987,1.8922;7.7112,-.8034,-.7556;5.749,-.5253,-1.6668;5.8553,-1.9225,-.5823;8.2996,-1.2128,.5944;8.0319,-.721,2.6962;7.9703,.665,1.6157;8.0889,-1.4399,-1.5588;8.0043,.2244,-.9978;9.3839,-1.0837,.5883;8.104,-2.2773,.7708;</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">Pip_Me-H2</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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 13 13 17 17 17 21 22 22 23 23 23 24 24 24 25 25 25 28 28 28 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 5 6 7 8 10 21 9 21 11 13 17 22 14 15 16 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 31 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.0851 1.3893 1.3933 1.4034 1.0855 1.3873 1.0837 1.6394 1.3946 1.0853 1.3884 1.2665 1.64 1.6274 1.0528 1.0977 1.1 1.0989 1.0972 1.0997 1.098 1.4731 1.4945 1.4941 1.5218 1.0902 1.0925 1.5204 1.0893 1.0932 1.5284 1.0922 1.0958 1.5285 1.0921 1.0959 1.0919 1.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 13 10 10 10 14 14 15 10 10 10 18 18 19 5 5 7 12 12 12 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 24 24 24 31 31 34 25 25 25 28 28 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 17 17 17 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 28 28 28 28 28 28 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 4 4 5 6 6 7 8 8 10 21 21 9 21 21 11 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 7 22 22 21 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 31 34 35 34 35 35 28 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">119.8458 119.5793 120.5748 122.4567 118.9588 118.5844 119.1711 120.7086 120.1203 123.4892 114.2917 122.1729 120.2723 118.2961 121.4313 108.0322 109.3892 112.3093 107.8747 106.9135 112.116 111.2299 114.5351 110.8707 106.5471 106.9717 106.2578 111.1279 111.9029 113.2473 106.2156 107.0865 106.8583 125.2091 115.0117 119.779 100.8894 106.0215 108.9847 114.0145 113.5928 112.2966 110.1214 106.5449 107.5861 112.1105 111.6018 108.6483 110.2957 106.6924 107.1536 112.35 111.5388 108.5594 111.4308 108.3642 108.9288 111.1095 109.9108 106.964 111.1708 108.3917 108.9988 111.1167 110.0869 106.9527 110.3833 110.1443 109.5191 110.2229 109.4788 107.0274</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 5 7 7 7 12 12 12 21 21 21 24 24 24 12 12 12 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 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 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 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 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-179.9177 0.1805 0.1935 -179.7083 -179.8379 0.0956 0.0512 179.9847 177.3407 -0.2293 -2.7571 179.6728 179.9838 -0.2335 0.0499 179.8327 151.7395 -91.0816 34.0755 -30.8772 86.3017 -148.5412 0.035 179.8692 -177.5708 2.2634 0.1951 -179.6319 179.9752 0.1482 -179.4725 -58.596 61.6291 -62.1945 58.6821 178.9072 55.2585 176.1351 -63.6398 175.1536 -66.2894 54.568 56.8271 175.3842 -63.7585 -61.1984 57.3586 178.216 4.8603 118.0266 -111.5961 -175.2958 -62.1294 68.2479 -61.1525 60.6512 177.0156 -171.2189 -49.4152 66.9492 57.7657 179.5695 -64.0661 59.1065 -63.1812 -179.3054 170.7145 48.4267 -67.6974 -58.057 179.6552 63.531 -55.7671 -178.3122 65.6576 -174.2044 63.2504 -52.7797 63.6494 -58.8957 -174.9259 56.082 178.4877 -65.4427 174.975 -62.6192 53.4503 -62.8671 59.5386 175.6081 54.6628 176.6068 -65.9438 175.616 -62.44 55.0094 -66.1888 55.7551 173.2045 -54.7061 -176.6038 65.9246 -175.5217 62.5807 -54.8909 66.181 -55.7166 -173.1883</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="105">0.00175 0.00230 0.00302 0.00447 0.00484 0.00532 0.00809 0.01554 0.01587 0.01706 0.01719 0.01875 0.02044 0.02354 0.02560 0.02677 0.02731 0.02916 0.03073 0.03434 0.03483 0.03822 0.03849 0.03870 0.03890 0.03927 0.03979 0.04033 0.04062 0.04227 0.04439 0.04835 0.05000 0.05356 0.05459 0.06145 0.06295 0.06756 0.06949 0.07077 0.07382 0.07858 0.08244 0.08382 0.09689 0.09889 0.10194 0.10313 0.10453 0.11059 0.11159 0.11344 0.11506 0.11851 0.12252 0.12559 0.13577 0.14150 0.14920 0.15296 0.17271 0.17909 0.18589 0.19452 0.19850 0.20248 0.20562 0.21991 0.22805 0.23263 0.25215 0.25794 0.26461 0.26679 0.28973 0.29580 0.29855 0.30677 0.32293 0.32449 0.32610 0.32777 0.33091 0.33298 0.33324 0.33434 0.33457 0.34104 0.34154 0.34186 0.34238 0.34257 0.34481 0.34972 0.35138 0.35832 0.35910 0.36030 0.36322 0.38601 0.42244 0.46193 0.48127 0.51414 0.70529</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 71.24 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">0.00020893 0.00000003</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="218">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 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 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</array>
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                  <module cmlx:templateRef="preddelta">
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                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 21 21 21 3 3 10 10 4 4 9 9 5 5 5 11 11 11 17 17 17 5 5 5 11 11 11 13 13 13 5 5 5 7 7 7 12 12 12 21 21 21 24 24 24 12 12 12 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 32 32 32 33 33 33 24 24 24 34 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 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 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 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 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">5 6 5 6 7 8 7 8 10 21 10 21 9 21 9 21 11 13 17 11 13 17 7 22 7 22 5 22 5 22 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 31 34 35 31 34 35 31 34 35 28 36 37 28 36 37 28 36 37 25 36 37 25 36 37 25 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-179.9177 0.1805 0.1935 -179.7083 -179.8379 0.0956 0.0512 179.9847 177.3407 -0.2293 -2.7571 179.6728 179.9838 -0.2335 0.0499 179.8327 151.7395 -91.0816 34.0755 -30.8772 86.3017 -148.5412 0.035 179.8692 -177.5708 2.2634 0.1951 -179.6319 179.9752 0.1482 -179.4725 -58.596 61.6291 -62.1945 58.6821 178.9072 55.2585 176.1351 -63.6398 175.1536 -66.2894 54.568 56.8271 175.3842 -63.7585 -61.1984 57.3586 178.216 4.8603 118.0266 -111.5961 -175.2958 -62.1294 68.2479 -61.1525 60.6512 177.0156 -171.2189 -49.4152 66.9492 57.7657 179.5695 -64.0661 59.1065 -63.1812 -179.3054 170.7145 48.4267 -67.6974 -58.057 179.6552 63.531 -55.7671 -178.3122 65.6576 -174.2044 63.2504 -52.7797 63.6494 -58.8957 -174.9259 56.082 178.4877 -65.4427 174.975 -62.6192 53.4503 -62.8671 59.5386 175.6081 54.6628 176.6068 -65.9438 175.616 -62.44 55.0094 -66.1888 55.7551 173.2045 -54.7061 -176.6038 65.9246 -175.5217 62.5807 -54.8909 66.181 -55.7166</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="703">0.000000 1.085105 0.000000 2.146652 1.389301 0.000000 2.147416 1.393312 2.416762 0.000000 3.422434 2.447963 1.403429 2.851237 0.000000 2.454906 2.137465 1.085476 3.391595 2.146069 0.000000 3.380942 2.397938 2.776221 1.387272 2.470879 3.861486 0.000000 2.482418 2.158252 3.401289 1.083748 3.934980 4.286597 2.146613 0.000000 4.283910 3.386659 3.861405 2.149472 3.446004 4.946721 1.085258 2.478205 0.000000 4.828762 3.971204 2.682616 4.489643 1.639427 2.858073 3.971256 5.573281 4.820052 0.000000 5.727738 4.780076 3.629923 5.026359 2.361630 3.966323 4.218426 6.084433 4.866730 1.266524 0.000000 5.559468 4.501584 3.672447 4.346976 2.275383 4.355187 3.252830 5.328133 3.679932 2.122315 1.483566 0.000000 5.541538 4.743255 3.547210 5.234068 2.676270 3.633195 4.707875 6.272726 5.477748 1.639982 2.359805 2.822553 0.000000 6.543652 5.776542 4.517897 6.304169 3.642576 4.465188 5.736462 7.352989 6.469855 2.279968 2.689940 3.433333 1.097705 0.000000 5.829531 4.953718 3.959040 5.177828 2.958888 4.283606 4.474356 6.159381 5.080507 2.323271 2.716241 2.613040 1.099954 1.761423 0.000000 5.152780 4.513495 3.374742 5.188568 2.927664 3.267932 4.928160 6.176554 5.783302 2.276237 3.292376 3.709259 1.098913 1.765444 1.759066 0.000000 5.124395 4.511016 3.147673 5.356805 2.713224 2.790192 5.135368 6.408008 6.076156 1.627367 2.334881 3.585205 2.710612 2.930017 3.691269 2.990678 0.000000 6.210076 5.595886 4.222946 6.403669 3.665877 3.836899 6.078754 7.466227 6.964680 2.267055 2.622432 4.051182 2.971312 2.769385 3.975771 3.366198 1.097249 0.000000 4.773380 4.350181 3.018037 5.408765 3.028532 2.324508 5.435875 6.413954 6.455281 2.278749 3.280694 4.372238 2.954002 3.231270 3.995987 2.815715 1.099657 1.757012 0.000000 5.047034 4.481852 3.252110 5.306701 2.956847 2.938541 5.148415 6.308901 6.070851 2.294426 2.702976 3.883799 3.682747 3.962305 4.570664 3.992596 1.097977 1.765633 1.764966 0.000000 3.809605 2.724533 2.350517 2.382871 1.394619 3.343658 1.388365 3.371830 2.162589 2.658489 2.845890 1.965798 3.480703 4.452311 3.331438 3.883461 3.961185 4.821101 4.404306 4.093265 0.000000 5.282346 4.197374 3.683307 3.737043 2.419150 4.559298 2.475719 4.618424 2.708977 2.891394 2.478514 1.052771 3.529216 4.288140 3.135778 4.261076 4.369665 4.973796 5.054611 4.572046 1.473118 0.000000 6.059929 5.006421 4.649971 4.363866 3.495187 5.539910 3.074957 5.091909 2.968039 3.942556 3.209028 2.051903 4.847330 5.481098 4.533185 5.648764 5.178534 5.722836 5.999301 5.110289 2.489075 1.494488 0.000000 6.043063 4.990871 4.603606 4.385947 3.438833 5.478731 3.118521 5.131845 3.057830 3.810609 3.499462 2.089052 3.824979 4.536819 3.026585 4.494887 5.418909 5.932162 6.000485 5.820649 2.482802 1.494119 2.481985 0.000000 7.512094 6.444378 5.943807 5.843802 4.657914 6.748609 4.517772 6.571202 4.318060 4.658583 3.636869 2.645733 5.343960 5.732359 4.935837 6.300239 5.875132 6.171109 6.809001 5.886925 3.808439 2.472667 1.521786 2.920128 0.000000 5.792210 4.794755 4.384574 4.323159 3.344622 5.189433 3.239094 5.082209 3.345883 3.779200 3.051124 2.338916 4.993628 5.603758 4.916428 5.765332 4.732825 5.306251 5.587960 4.455946 2.618096 2.085635 1.090168 3.393793 2.180179 0.000000 6.049841 5.038112 4.980690 4.128024 4.013425 5.969947 2.834992 4.656905 2.369177 4.773779 4.200228 2.947411 5.619856 6.352937 5.214926 6.316660 6.033130 6.673067 6.764869 5.927463 2.770221 2.100896 1.092530 2.730471 2.175693 1.773071 0.000000 7.497265 6.431291 5.905718 5.860590 4.614035 6.695886 4.548666 6.602995 4.382888 4.544136 3.896730 2.674905 4.424073 4.823860 3.582440 5.275617 6.087813 6.365043 6.807272 6.517420 3.804389 2.473842 2.925636 1.520391 2.509905 3.899588 3.329754 0.000000 5.756264 4.761508 4.299759 4.351629 3.245940 5.079125 3.299642 5.138615 3.468523 3.552274 3.555528 2.400571 3.182712 3.953646 2.262930 3.696095 5.171496 5.687882 5.595887 5.739596 2.604883 2.086612 3.394421 1.089304 3.898893 4.162998 3.690279 2.181223 0.000000 6.034510 5.023709 4.937989 4.151978 3.963772 5.914080 2.881267 4.701501 2.478798 4.663777 4.427203 2.970354 4.754859 5.548288 3.957455 5.297428 6.243599 6.855842 6.767069 6.557307 2.762732 2.095439 2.719709 1.093171 3.313181 3.683777 2.510826 2.174164 1.771902 0.000000 8.112481 7.032521 6.593675 6.325030 5.293507 7.438911 4.942169 6.990030 4.586326 5.298618 4.408190 3.216005 5.554308 5.922554 4.872546 6.476761 6.714406 6.980895 7.563411 6.927868 4.336739 2.911655 2.520228 2.515225 1.528412 3.479429 2.817028 1.528474 3.477169 2.804088 0.000000 8.153312 7.115175 6.707722 6.438916 5.495422 7.523264 5.148787 7.074099 4.831986 5.563281 4.506810 3.636269 6.375469 6.744874 6.014847 7.329330 6.649947 6.935176 7.617164 6.519886 4.608496 3.408200 2.134461 3.904334 1.092163 2.516595 2.482471 3.467666 4.927996 4.114593 2.175144 0.000000 7.724194 6.665433 5.951181 6.280770 4.606019 6.618304 5.025895 7.118492 5.033510 4.236578 3.062496 2.478599 4.927160 5.138988 4.656910 5.959452 5.310039 5.441784 6.312316 5.355767 4.063199 2.750128 2.144424 3.340623 1.095814 2.461932 3.065929 2.801177 4.138277 3.999948 2.162780 1.758412 0.000000 8.128742 7.093744 6.648850 6.463863 5.430778 7.441186 5.194130 7.123452 4.929954 5.397932 4.866034 3.672549 5.019626 5.385810 4.044154 5.772617 6.971097 7.230506 7.614375 7.480310 4.601851 3.408997 3.909845 2.133584 3.467639 4.929816 4.132789 1.092146 2.514641 2.485096 2.175275 4.315627 3.810753 0.000000 7.707631 6.650831 5.909789 6.296196 4.558146 6.560232 5.054416 7.148430 5.091758 4.102431 3.382922 2.511346 3.844781 4.034566 3.083657 4.793783 5.556421 5.672114 6.309295 6.077262 4.058417 2.751103 3.345726 2.144165 2.803730 4.135275 4.013868 1.095901 2.468962 3.065994 2.165135 3.813168 2.650636 1.758341 0.000000 9.149121 8.065615 7.547249 7.402850 6.205189 8.337297 6.023308 8.080922 5.676388 6.001676 5.011820 4.013777 6.160874 6.361571 5.482769 7.138542 7.346081 7.471123 8.242398 7.583710 5.350340 3.892911 3.465676 3.462280 2.162849 4.312770 3.821495 2.163896 4.313835 3.811163 1.091947 2.530302 2.472130 2.532515 2.475900 0.000000 8.232774 7.178852 6.947276 6.285439 5.752862 7.880258 4.908432 6.800437 4.326455 6.025389 5.239023 3.913583 6.306083 6.788733 5.566572 7.143584 7.481076 7.852779 8.279545 7.644056 4.607272 3.340201 2.808547 2.802226 2.158389 3.823369 2.664511 2.157929 3.815387 2.648293 1.096618 2.476754 3.064079 2.475568 3.065395 1.759607 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8254130 0.4444737 0.3483864</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">-588.199471282</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=1111111111111111111111111111111111111</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   114 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  0 Test12= 2.39D-14 1.00D-09 XBig12= 8.66D+01 2.51D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   111 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  1 Test12= 2.39D-14 1.00D-09 XBig12= 7.96D+00 3.01D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  2 Test12= 2.39D-14 1.00D-09 XBig12= 1.63D-01 4.13D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  3 Test12= 2.39D-14 1.00D-09 XBig12= 1.45D-03 3.82D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  4 Test12= 2.39D-14 1.00D-09 XBig12= 9.96D-06 2.64D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  5 Test12= 2.39D-14 1.00D-09 XBig12= 7.07D-08 2.04D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  6 Test12= 2.39D-14 1.00D-09 XBig12= 4.85D-10 1.91D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">27 vectors produced by pass  7 Test12= 2.39D-14 1.00D-09 XBig12= 2.81D-12 1.20D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.39D-14 1.00D-09 XBig12= 1.51D-14 7.77D-09.</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   804 with   114 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      200.17 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">52 53 54 55 56 57 58 59 60 61</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">-0.350127 -0.339825 -0.333300 -0.325630 -0.303292 0.032668 0.043618 0.046973 0.049325 0.051163</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.086860 1.353699 1.171293 1.078077 1.182273 0.154025 0.144157 0.511523 0.193833 0.818535</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.853735809784D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT205398.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jul  5 16:19:13 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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">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  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">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  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  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">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  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">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>
                           <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">31  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">32  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">33  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">34  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">35  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">36  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">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="484">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="484">1   H  1S|2S|3S|4S|5PX|5PY|5PZ|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   H  1S|2S|3S|4S|5PX|5PY|5PZ|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   H  1S|2S|3S|4S|5PX|5PY|5PZ|9   H  1S|2S|3S|4S|5PX|5PY|5PZ|10  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  H  1S|2S|3S|4S|5PX|5PY|5PZ|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14  H  1S|2S|3S|4S|5PX|5PY|5PZ|15  H  1S|2S|3S|4S|5PX|5PY|5PZ|16  H  1S|2S|3S|4S|5PX|5PY|5PZ|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18  H  1S|2S|3S|4S|5PX|5PY|5PZ|19  H  1S|2S|3S|4S|5PX|5PY|5PZ|20  H  1S|2S|3S|4S|5PX|5PY|5PZ|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26  H  1S|2S|3S|4S|5PX|5PY|5PZ|27  H  1S|2S|3S|4S|5PX|5PY|5PZ|28  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29  H  1S|2S|3S|4S|5PX|5PY|5PZ|30  H  1S|2S|3S|4S|5PX|5PY|5PZ|31  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32  H  1S|2S|3S|4S|5PX|5PY|5PZ|33  H  1S|2S|3S|4S|5PX|5PY|5PZ|34  H  1S|2S|3S|4S|5PX|5PY|5PZ|35  H  1S|2S|3S|4S|5PX|5PY|5PZ|36  H  1S|2S|3S|4S|5PX|5PY|5PZ|37  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="484">0.27257 0.49565 0.02956 -0.04135 0.01423 0.00444 0.00564 1.10443 0.88468 0.23244 0.23601 0.16860 0.75640 0.52276 0.52948 0.43023 0.45252 0.24347 0.16144 0.35584 0.22922 0.08113 -0.05731 0.01454 0.00474 0.00434 0.01100 0.02276 0.01620 1.10444 0.88469 0.23715 0.22960 0.16896 0.75585 0.53034 0.52093 0.42988 0.46504 0.18780 0.25110 0.36672 -0.19888 0.03581 0.05781 0.04850 0.00385 0.00905 0.00524 0.01864 0.02235 1.10438 0.88473 0.23362 0.23168 0.17482 0.75226 0.52453 0.52266 0.44366 0.45120 0.19371 0.23440 0.36725 0.21719 -0.00395 0.09893 0.02233 0.00422 0.00922 0.00641 0.01710 0.02150 1.10460 0.88459 0.23861 0.23420 0.14842 0.76629 0.54075 0.53598 0.38537 0.45822 0.21696 0.19264 0.30433 -0.10299 -0.12466 0.05394 -0.05091 0.00473 0.00948 0.00922 0.02074 0.01444 0.27324 0.48660 0.05235 -0.03850 0.00549 0.01312 0.00592 1.10437 0.88465 0.23934 0.22709 0.17631 0.75091 0.53307 0.51208 0.44537 0.45101 0.18052 0.22434 0.37356 -0.02810 -0.06585 0.02385 0.02578 0.00409 0.01183 0.00577 0.01554 0.02066 0.27240 0.49389 0.02574 -0.04851 0.00803 0.01040 0.00630 0.27213 0.49123 0.04807 -0.03574 0.00588 0.01276 0.00655 1.13192 0.85513 0.15228 0.16856 0.16604 0.58565 0.35439 0.38551 0.38661 0.22239 0.16264 0.14193 0.14122 0.27642 0.00211 0.09829 0.03859 0.02650 0.02326 0.01989 0.01925 0.02707 0.25984 0.57250 0.28988 -0.10134 0.00499 0.00307 0.00347 0.24698 0.37053 0.13039 0.08633 0.00760 0.03484 0.00594 1.10435 0.88489 0.20736 0.20392 0.22638 0.73303 0.48933 0.48120 0.53287 0.49597 0.34908 0.33584 0.39195 0.08971 0.03098 -0.00490 -0.03528 0.00468 0.01024 0.00593 0.00430 0.00970 0.27041 0.48770 0.08592 0.00888 0.00777 0.00906 0.00668 0.27189 0.49676 0.12735 0.00999 0.00652 0.01008 0.00739 0.26995 0.48788 0.08020 -0.01195 0.00996 0.00512 0.00838 1.10432 0.88492 0.20854 0.22380 0.20767 0.72997 0.49237 0.52784 0.48981 0.50850 0.35641 0.38788 0.34357 0.06489 0.01028 -0.03055 0.00036 0.01022 0.00708 0.00281 0.00442 0.00996 0.27055 0.48903 0.08539 -0.01294 0.00851 0.00974 0.00534 0.27030 0.49177 0.09851 -0.00139 0.00982 0.00672 0.00717 0.27082 0.48867 0.09214 -0.01138 0.00579 0.00617 0.01150 1.10447 0.88462 0.18078 0.25026 0.19939 0.75231 0.44535 0.54689 0.49300 0.42677 0.06259 0.20717 0.39772 0.10587 0.16601 -0.27531 -0.05601 0.00716 0.00862 0.01213 0.03489 0.02439 1.09541 0.89593 0.25886 0.27698 0.25107 0.85973 0.60513 0.63127 0.59400 0.67089 0.39734 0.43387 0.37609 -0.50445 -0.14265 -0.00170 -0.06027 0.00907 0.00856 0.00582 0.00859 0.00556 1.10445 0.88480 0.22015 0.22673 0.18105 0.74461 0.52894 0.53662 0.45202 0.49241 0.24315 0.34690 0.18509 -0.04771 0.02248 0.03162 -0.02778 0.01661 0.01697 0.01269 0.01359 0.01237 1.10446 0.88479 0.21945 0.21056 0.19790 0.74547 0.52768 0.50771 0.48231 0.48350 0.23468 0.28952 0.24671 -0.04104 0.01271 0.00653 0.02844 0.01362 0.01623 0.01391 0.01520 0.01342 1.10429 0.88500 0.20383 0.21865 0.21814 0.73034 0.50042 0.52255 0.52013 0.49652 0.19974 0.32462 0.32838 0.12626 -0.02461 -0.02500 0.01700 0.01510 0.00873 0.00746 0.01684 0.00876 0.27239 0.46644 -0.01086 -0.02155 0.00556 0.00779 0.00747 0.27389 0.46594 0.01971 0.01003 0.00488 0.01224 0.00344 1.10428 0.88500 0.20433 0.22097 0.21551 0.73055 0.50057 0.52440 0.51807 0.49476 0.20438 0.36540 0.28484 0.09247 -0.01999 0.02420 -0.04068 0.01261 0.01023 0.01135 0.01535 0.00745 0.27269 0.46251 0.00861 -0.00312 0.00549 0.00532 0.01070 0.27383 0.46572 0.01427 -0.00407 0.00478 0.01195 0.00367 1.10430 0.88503 0.21869 0.21413 0.20566 0.72974 0.51684 0.51228 0.50801 0.49794 0.35889 0.29724 0.19477 0.31272 0.05639 -0.03841 -0.06388 0.01618 0.00950 0.01104 0.01712 0.00433 0.27164 0.47917 0.01708 -0.02749 0.00556 0.00554 0.01128 0.27155 0.47431 0.02254 0.01167 0.00492 0.01219 0.00436 0.27162 0.47881 0.01584 -0.03211 0.00566 0.00758 0.00910 0.27148 0.47453 0.02131 0.01012 0.00492 0.01198 0.00453 0.27284 0.48012 0.01797 -0.02842 0.01289 0.00482 0.00444 0.27252 0.48331 0.04232 0.02692 0.00463 0.01205 0.00453</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">H C C C C H C H H B H H C H H H C H H H C N C C C H H C H H C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">0.219259 -0.404913 -0.134869 -0.511847 0.155060 0.201785 -0.116180 0.231749 0.199119 -0.385637 -0.032418 0.117394 -0.551537 0.123574 0.070014 0.150464 -0.545057 0.144381 0.117096 0.136284 0.020948 0.324907 -0.197773 -0.213736 -0.403145 0.272752 0.209871 -0.366046 0.237793 0.229852 -0.568523 0.237218 0.198460 0.243505 0.201126 0.235349 0.153722</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="15">2 3 4 5 7 10 13 17 21 22 23 24 25 28 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">C C C C C B C C C N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.185654 0.066916 -0.280097 0.155060 0.082939 -0.418055 -0.207485 -0.147296 0.020948 0.442301 0.284849 0.253908 0.032533 0.078585 -0.179452</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">227.073 -5.021 212.543 -0.965 -14.977 160.893</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">203.687 -0.451 203.288 0.673 -11.378 159.132</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">-3.9149 -0.0004 -0.0002 0.0002 10.1024 11.0445 50.2190 66.6109 80.0412</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">50.1245 66.5824 80.0204 88.2717 118.3922 179.3332 205.2327 225.1790 233.6500 240.9970 257.0740 275.5732 297.5697 346.1940 362.2753 432.6274 460.9304 484.7888 506.1312 517.2365 532.2285 567.5918 648.3500 696.5479 742.6595 760.4715 778.7404 783.1363 801.6579 818.2870 820.2761 856.5092 890.2987 891.9915 915.0586 927.0440 930.8468 961.8437 976.8276 981.7077 1021.2738 1026.1441 1038.9291 1059.5380 1073.8615 1078.1783 1094.0027 1112.2469 1116.9253 1163.6301 1171.5443 1182.4370 1191.2399 1218.4216 1244.5366 1251.6683 1288.3194 1306.2501 1308.6772 1312.1685 1319.0484 1329.4960 1348.7003 1361.5841 1398.2353 1402.7299 1403.5006 1420.0563 1452.1298 1465.5153 1473.7809 1479.8642 1483.4971 1485.1753 1490.3849 1494.2987 1500.0597 1501.9805 1516.0915 1518.5719 1540.4384 1639.6693 1676.4028 2051.9671 2946.8675 2988.6844 2994.2749 3041.0395 3045.5329 3052.5635 3052.7747 3054.7829 3063.0723 3068.4095 3086.0233 3087.9464 3110.8990 3114.4726 3117.3366 3151.7184 3158.1781 3177.5684 3186.1267 3194.6919 3211.7202</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">2.6718 3.0800 3.1183 3.2621 3.4311 2.2092 1.2587 1.1594 1.9970 2.6075 2.0304 3.0072 2.8520 3.2174 1.8707 2.8645 2.9860 2.8642 2.8561 2.7468 1.8682 3.5222 4.5017 3.5477 1.3177 1.5791 2.1429 1.9021 2.2372 1.5997 1.4955 3.3144 1.4505 1.3790 1.5497 2.0375 2.7777 1.7281 1.4755 1.4398 1.3258 2.4894 2.6716 1.8508 2.1926 1.7024 2.0517 2.3425 2.9039 1.0929 1.7902 1.7953 1.2853 2.4868 1.5516 1.4268 1.3206 1.4524 1.3391 1.2482 1.5443 2.1323 1.2901 1.2915 1.4828 1.4028 1.4129 1.4158 1.4014 1.0531 1.0690 1.0592 1.1008 1.0944 1.4643 1.3194 1.1014 1.1524 1.2663 1.3343 1.3445 5.3058 5.6341 1.0713 1.0837 1.0366 1.0379 1.0694 1.0974 1.0755 1.0876 1.0645 1.0997 1.0992 1.0635 1.0632 1.0957 1.0982 1.1003 1.1071 1.1043 1.0858 1.0893 1.0940 1.0981</array>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.95679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H22BN/c1-14(2)12-8-4-5-9-13(12)15-10-6-3-7-11-15/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,31,2,4,25,28,3,7,23,24,5,21,10,22/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HHB4HHCHHHCHHHC3N4CCCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s10;s13;s13;s13;s10;s17;s17;s17;s5s7;s12s21;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s28;s28;s31;s31;/rC:.3882,.5257,.1475;1.4636,.3894,.1962;2.3084,1.4686,-.0315;1.9848,-.869,.4894;3.7063,1.354,.016;1.874,2.4384,-.2531;3.3609,-1.033,.5528;1.3278,-1.7123,.6676;3.7861,-2.0053,.7801;4.7273,2.5946,-.3099;5.7949,2.4061,.3449;5.9321,.9333,.2311;5.1066,2.5828,-1.9053;5.7981,3.3977,-2.1556;5.5783,1.653,-2.2558;4.2082,2.7236,-2.5224;4.1269,4.0302,.1665;4.859,4.8339,.0181;3.2365,4.315,-.4125;3.8374,4.049,1.2255;4.167,.072,.3146;5.6326,-.067,.3656;6.1584,-.4788,1.7026;6.1937,-.8957,-.7439;7.6773,-.3859,1.7191;5.6987,.1852,2.4349;5.8157,-1.4987,1.8922;7.7112,-.8034,-.7556;5.749,-.5253,-1.6668;5.8553,-1.9225,-.5823;8.2996,-1.2128,.5944;8.0319,-.721,2.6962;7.9703,.665,1.6157;8.0889,-1.4399,-1.5588;8.0043,.2244,-.9978;9.3839,-1.0837,.5883;8.104,-2.2773,.7708;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
