<?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-IRENE3001</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Me_Me_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">19-Apr-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">WB97XD/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(Solvent=toluene,PCM)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">OptCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCFCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt=(MaxStep=10)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(Regular,Orbitals=20)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.13167"
                        y3="-1.24829"
                        z3="-0.11388"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.52247"
                        y3="-1.24742"
                        z3="-0.11394"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.8521"
                        y3="0.99163"
                        z3="-0.11369"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.99915"
                        y3="2.36555"
                        z3="-0.11362"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.29473"
                        y3="2.90386"
                        z3="-0.11374"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.41285"
                        y3="2.07523"
                        z3="-0.11351"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.27486"
                        y3="0.68022"
                        z3="-0.1137"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.99966"
                        y3="0.14007"
                        z3="-0.11381"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.12352"
                        y3="3.02947"
                        z3="-0.11354"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-5.42049"
                        y3="2.51654"
                        z3="-0.11332"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-5.16234"
                        y3="0.03198"
                        z3="-0.11372"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.59607"
                        y3="0.16426"
                        z3="-0.11373"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.14962"
                        y3="-2.11435"
                        z3="-0.11407"/>
                  <atom elementType="B"
                        id="a14"
                        x3="-0.18669"
                        y3="-2.60089"
                        z3="-0.11396"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.79982"
                        y3="0.62512"
                        z3="-0.11365"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.29538"
                        y3="0.26162"
                        z3="0.76224"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.29789"
                        y3="0.25433"
                        z3="-0.98505"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.82223"
                        y3="1.69488"
                        z3="-0.11807"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.45713"
                        y3="-2.45885"
                        z3="-0.10071"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.7762"
                        y3="-1.92683"
                        z3="-0.97252"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7619"
                        y3="-1.92439"
                        z3="0.77472"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.89929"
                        y3="-3.4332"
                        z3="-0.09573"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.88553"
                        y3="-4.09553"
                        z3="-0.12729"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.49673"
                        y3="-4.21125"
                        z3="0.74331"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.4903"
                        y3="-4.19868"
                        z3="-1.00394"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.12275"
                        y3="-4.84589"
                        z3="-0.12988"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.47504"
                        y3="4.43327"
                        z3="-0.11399"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.01638"
                        y3="4.84662"
                        z3="0.75989"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.01536"
                        y3="4.84646"
                        z3="-0.98741"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.51867"
                        y3="4.66936"
                        z3="-0.11461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
               </bondArray>
               <formula concise="C12H16BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.94609999999994</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/C12H16BN/c1-9-5-6-10-8-12(13(2)3)14(4)11(10)7-9/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;/rC:-1.1317,-1.2483,-.1139;-2.5225,-1.2474,-.1139;-1.8521,.9916,-.1137;-1.9991,2.3655,-.1136;-3.2947,2.9039,-.1137;-4.4128,2.0752,-.1135;-4.2749,.6802,-.1137;-2.9997,.1401,-.1138;-1.1235,3.0295,-.1135;-5.4205,2.5165,-.1133;-5.1623,.032,-.1137;-.5961,.1643,-.1137;-3.1496,-2.1143,-.1141;-.1867,-2.6009,-.114;.7998,.6251,-.1137;1.2954,.2616,.7622;1.2979,.2543,-.985;.8222,1.6949,-.1181;1.4571,-2.4588,-.1007;1.7762,-1.9268,-.9725;1.7619,-1.9244,.7747;1.8993,-3.4332,-.0957;-.8855,-4.0955,-.1273;-1.4967,-4.2112,.7433;-1.4903,-4.1987,-1.0039;-.1227,-4.8459,-.1299;-3.475,4.4333,-.114;-3.0164,4.8466,.7599;-3.0154,4.8465,-.9874;-4.5187,4.6694,-.1146;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.01/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=Me_Me.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=60GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Me_Me_DZ.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=10,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=10,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=10,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Me_Me_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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 23 23 23 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 19 23 16 17 18 20 21 22 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3908 1.5107 1.65 1.4673 1.07 1.3818 1.429 1.504 1.403 1.0989 1.3917 1.54 1.4018 1.1 1.3849 1.099 1.47 1.65 1.65 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 19 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">110.729 124.9758 124.2952 109.0155 125.8463 125.1381 120.4689 129.4825 110.0486 118.6716 121.0613 120.2671 120.8955 119.2868 119.8176 120.8927 119.8067 119.3006 118.6055 120.496 120.8985 107.5984 131.936 120.4657 102.6085 129.036 128.3554 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 1 1 1 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">8 13 8 13 3 15 3 15 19 23 19 23 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-0.0014 179.9986 179.9986 -0.0014 0.0009 -179.9991 -179.9991 0.0009 -179.4721 0.5279 0.5279 -179.4721 0.0013 -179.9941 -179.9987 0.0059 -0.0038 -179.9991 179.9932 -0.0022 179.9968 -0.0072 -0.0007 179.9953 -179.9973 0.0027 -0.0001 179.9999 0.0201 -179.9861 -179.9844 0.0093 -0.0258 179.9823 179.9804 -0.0114 -60.0317 59.9683 179.9683 119.9621 -120.0379 -0.0379 0.0144 -179.9879 -179.9937 0.004 179.9968 0.002 -0.0009 -179.9957 -60.2572 59.7428 179.7428 119.7428 -120.2572 -0.2572 -60.389 59.611 179.611 119.611 -120.389 -0.389 -60.2476 59.7525 179.7524 119.7524 -120.2475 -0.2476</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 out of a maximum of 180</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="84">0.00043 0.00054 0.00102 0.00237 0.00471 0.01081 0.01308 0.01473 0.01595 0.01697 0.01714 0.01897 0.02143 0.02174 0.02194 0.02260 0.02403 0.03219 0.04034 0.04490 0.05636 0.06188 0.06480 0.06892 0.07025 0.07310 0.07499 0.12426 0.12882 0.13244 0.13749 0.14718 0.15837 0.15934 0.15972 0.16000 0.16006 0.16018 0.16071 0.16139 0.16266 0.16325 0.16635 0.19475 0.20514 0.21647 0.22216 0.22645 0.22803 0.23626 0.24083 0.24731 0.25625 0.26315 0.26698 0.28944 0.31264 0.33679 0.33763 0.33794 0.34042 0.34203 0.35859 0.36009 0.36706 0.37062 0.37095 0.37168 0.37189 0.37209 0.37230 0.37268 0.37444 0.37554 0.37605 0.37941 0.40205 0.41881 0.42671 0.44831 0.46786 0.47618 0.57124 0.66579</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.58082686e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.61684 2.64676 2.92873 2.68609 2.04271 2.65610 2.67220 2.58695 2.61478 2.05243 2.68237 2.84991 2.60350 2.05375 2.65962 2.05241 2.73484 2.99407 2.98857 2.06950 2.05768 2.06379 2.07945 2.06681 2.06924 2.07696 2.06465 2.07367 2.06961 2.06535 2.06964 1.87236 2.17093 2.23281 1.89705 2.18137 2.20451 2.12392 2.26847 1.89079 2.06754 2.11840 2.09715 2.09419 2.10924 2.07975 2.12527 2.06838 2.08953 2.07726 2.10575 2.10018 1.85417 2.35078 2.07818 1.91029 2.21633 2.15532 2.16415 2.07963 2.03896 1.95273 1.91905 1.90974 1.90158 1.89738 1.88188 1.89876 2.00385 1.94647 1.86173 1.85027 1.89474 1.89682 2.02670 1.91799 1.88597 1.83651 1.89025 1.93804 1.94717 1.93715 1.88427 1.87002 1.88422 -0.01445 -3.13301 3.00815 -0.11042 0.00936 -3.07971 -3.00770 0.18641 -2.80442 0.30380 0.19295 -2.98201 0.01405 -3.13843 3.13223 -0.02025 0.00076 3.12749 3.13957 -0.01688 3.13114 -0.00160 -0.00821 -3.14095 -3.13965 -0.04836 -0.00054 3.09075 -0.00018 3.13659 -3.12710 0.00968 0.00049 3.14027 -3.13637 0.00342 -2.09748 0.00536 2.10753 1.03933 -3.14102 -1.03884 -0.00133 3.14123 -3.14109 0.00147 -3.12779 0.00185 0.01284 -3.14071 -1.62858 0.48694 2.55074 1.57241 -2.59526 -0.53146 -1.54246 0.54170 2.70605 1.63178 -2.56724 -0.40289 -1.90429 0.22537 2.37782 1.20630 -2.94722 -0.79477</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">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 -0.00000 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 0.00001 -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 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00000 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 -0.00000 -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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00004 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00003 -0.00003 -0.00003 0.00004 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00012 -0.00020 0.00006 -0.00004 0.00008 -0.00000 -0.00009 0.00008 -0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00006 -0.00001 0.00016 0.00008 0.00003 -0.00011 -0.00007 -0.00021 -0.00032 -0.00031 -0.00021 -0.00020 -0.00013 -0.00007 -0.00005 0.00001 -0.00001 0.00001 -0.00006 -0.00005 0.00010 0.00005 0.00015 0.00010 -0.00007 0.00007 -0.00011 0.00002 -0.00005 -0.00007 -0.00006 -0.00009 0.00006 0.00006 0.00009 0.00009 0.00098 0.00094 0.00097 0.00095 0.00091 0.00095 -0.00001 -0.00003 -0.00002 -0.00004 -0.00011 -0.00004 -0.00009 -0.00003 0.00033 0.00033 0.00033 0.00017 0.00017 0.00017 0.00080 0.00071 0.00060 0.00079 0.00070 0.00059 -0.00011 -0.00011 -0.00004 -0.00010 -0.00010 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">-0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00006 -0.00002 -0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00006 -0.00002 -0.00006 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00005 -0.00001 0.00005 -0.00002 0.00009 0.00004 0.00005 -0.00001 -0.00002 -0.00003 0.00004 0.00003 -0.00004 0.00000 -0.00009 -0.00004 -0.00000 0.00004 0.00005 0.00009 0.00002 -0.00004 0.00003 -0.00003 -0.00001 -0.00000 0.00005 0.00006 0.00004 0.00003 0.00004 -0.00002 -0.00003 -0.00002 -0.00000 0.00003 -0.00001 0.00002 0.00006 0.00000 0.00004 -0.00002 -0.00005 -0.00005 -0.00006 -0.00010 -0.00009 -0.00011 0.00001 0.00003 -0.00002 0.00007 0.00009 0.00004 0.00002 0.00000 0.00002 -0.00004 -0.00005 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00004 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00019 -0.00022 0.00003 -0.00005 0.00008 -0.00000 -0.00010 0.00010 -0.00003 -0.00000 -0.00001 0.00003 -0.00004 -0.00000 0.00004 -0.00002 0.00000 0.00002 -0.00000 -0.00003 0.00009 0.00006 0.00004 -0.00014 -0.00006 -0.00024 -0.00027 -0.00032 -0.00017 -0.00021 -0.00004 -0.00003 -0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00006 0.00006 0.00006 0.00005 -0.00007 0.00011 -0.00006 0.00011 -0.00003 -0.00012 -0.00003 -0.00012 0.00004 0.00006 0.00013 0.00015 0.00102 0.00096 0.00102 0.00093 0.00087 0.00093 -0.00001 -0.00000 -0.00003 -0.00002 -0.00005 -0.00004 -0.00006 -0.00005 0.00028 0.00029 0.00027 0.00007 0.00008 0.00006 0.00081 0.00074 0.00058 0.00085 0.00078 0.00063 -0.00010 -0.00011 -0.00001 -0.00014 -0.00015 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.61685 2.64678 2.92873 2.68607 2.04270 2.65611 2.67220 2.58697 2.61478 2.05243 2.68238 2.84992 2.60350 2.05375 2.65963 2.05241 2.73484 2.99411 2.98856 2.06950 2.05767 2.06378 2.07942 2.06683 2.06923 2.07697 2.06464 2.07366 2.06962 2.06534 2.06962 1.87234 2.17094 2.23283 1.89706 2.18136 2.20450 2.12391 2.26848 1.89078 2.06754 2.11840 2.09714 2.09419 2.10922 2.07976 2.12527 2.06838 2.08954 2.07726 2.10576 2.10017 1.85417 2.35077 2.07820 1.91029 2.21636 2.15529 2.16413 2.07967 2.03893 1.95274 1.91905 1.90973 1.90158 1.89740 1.88187 1.89895 2.00363 1.94649 1.86168 1.85035 1.89474 1.89672 2.02680 1.91797 1.88597 1.83650 1.89028 1.93800 1.94717 1.93719 1.88424 1.87002 1.88424 -0.01445 -3.13304 3.00824 -0.11036 0.00940 -3.07986 -3.00776 0.18617 -2.80470 0.30348 0.19279 -2.98222 0.01402 -3.13845 3.13222 -0.02025 0.00073 3.12747 3.13955 -0.01690 3.13120 -0.00154 -0.00815 -3.14090 -3.13971 -0.04825 -0.00060 3.09086 -0.00020 3.13648 -3.12713 0.00955 0.00053 3.14034 -3.13623 0.00357 -2.09646 0.00632 2.10854 1.04026 -3.14014 -1.03792 -0.00134 3.14123 -3.14112 0.00145 -3.12784 0.00181 0.01278 -3.14076 -1.62830 0.48723 2.55100 1.57248 -2.59518 -0.53141 -1.54166 0.54244 2.70663 1.63264 -2.56645 -0.40226 -1.90439 0.22526 2.37781 1.20616 -2.94738 -0.79483</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">0.000014 0.000003 0.001589 0.000364</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">-7.644210e-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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 23 23 23 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 19 23 16 17 18 20 21 22 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3848 1.4006 1.5498 1.4214 1.081 1.4055 1.4141 1.369 1.3837 1.0861 1.4195 1.5081 1.3777 1.0868 1.4074 1.0861 1.4472 1.5844 1.5815 1.0951 1.0889 1.0921 1.1004 1.0937 1.095 1.0991 1.0926 1.0973 1.0952 1.0929 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 19 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">107.2783 124.385 127.9307 108.6929 124.9835 126.309 121.6919 129.9737 108.3342 118.4613 121.3751 120.1581 119.988 120.8504 119.1611 121.7693 118.5097 119.721 119.0182 120.6503 120.3314 106.2361 134.69 119.0712 109.4517 126.9865 123.4905 123.9967 119.1538 116.8237 111.8834 109.9533 109.4203 108.9525 108.712 107.8235 108.7911 114.8119 111.5243 106.6691 106.0124 108.5609 108.6797 116.1214 109.8928 108.058 105.2241 108.3035 111.0415 111.5647 110.9908 107.9605 107.1442 107.9577</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 1 1 1 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">8 13 8 13 3 15 3 15 19 23 19 23 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.8279 -179.5083 172.3541 -6.3263 0.536 -176.4546 -172.3288 10.6806 -160.6816 17.4065 11.0553 -170.8566 0.8052 -179.8185 179.4635 -1.1602 0.0433 179.1918 179.8842 -0.9673 179.4011 -0.0916 -0.4705 -179.9632 -179.8884 -2.7707 -0.031 177.0867 -0.0103 179.7135 -179.1695 0.5544 0.0278 179.9243 -179.7007 0.1958 -120.177 0.3069 120.7525 59.5491 -179.967 -59.5214 -0.076 179.9795 -179.9712 0.0842 -179.2091 0.1058 0.7357 -179.9494 -93.3105 27.8996 146.1465 90.0925 -148.6975 -30.4506 -88.3767 31.0371 155.0453 93.4943 -147.0919 -23.0837 -109.1078 12.9127 136.239 69.116 -168.8635</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.131666"
                                 y3="-1.248292"
                                 z3="-0.113881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.522466"
                                 y3="-1.247417"
                                 z3="-0.113944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.852101"
                                 y3="0.99163"
                                 z3="-0.113693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.999146"
                                 y3="2.365549"
                                 z3="-0.113619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.294726"
                                 y3="2.903859"
                                 z3="-0.113742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.412847"
                                 y3="2.075233"
                                 z3="-0.113515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.27486"
                                 y3="0.680216"
                                 z3="-0.1137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.999659"
                                 y3="0.140067"
                                 z3="-0.11381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.123522"
                                 y3="3.029466"
                                 z3="-0.113543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-5.420487"
                                 y3="2.516541"
                                 z3="-0.113321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-5.162344"
                                 y3="0.031984"
                                 z3="-0.113718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.596072"
                                 y3="0.164262"
                                 z3="-0.113733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.149618"
                                 y3="-2.114354"
                                 z3="-0.114069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a14"
                                 x3="-0.186687"
                                 y3="-2.600887"
                                 z3="-0.113959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.799817"
                                 y3="0.625124"
                                 z3="-0.113648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.29538"
                                 y3="0.261616"
                                 z3="0.76224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.297892"
                                 y3="0.254332"
                                 z3="-0.985046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.822234"
                                 y3="1.69488"
                                 z3="-0.118075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.457134"
                                 y3="-2.458845"
                                 z3="-0.100707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.776198"
                                 y3="-1.926834"
                                 z3="-0.972522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.761901"
                                 y3="-1.924389"
                                 z3="0.774721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.899295"
                                 y3="-3.433201"
                                 z3="-0.095725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.88553"
                                 y3="-4.095525"
                                 z3="-0.127288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.496734"
                                 y3="-4.211251"
                                 z3="0.743308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.490297"
                                 y3="-4.198679"
                                 z3="-1.003938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.122746"
                                 y3="-4.845895"
                                 z3="-0.129877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.475042"
                                 y3="4.433266"
                                 z3="-0.113987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.016375"
                                 y3="4.846619"
                                 z3="0.759893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.015364"
                                 y3="4.846459"
                                 z3="-0.98741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.518669"
                                 y3="4.669361"
                                 z3="-0.114612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H16BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.94609999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C12H16BN/c1-9-5-6-10-8-12(13(2)3)14(4)11(10)7-9/h5-8H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;/rC:-1.1317,-1.2483,-.1139;-2.5225,-1.2474,-.1139;-1.8521,.9916,-.1137;-1.9991,2.3655,-.1136;-3.2947,2.9039,-.1137;-4.4128,2.0752,-.1135;-4.2749,.6802,-.1137;-2.9997,.1401,-.1138;-1.1235,3.0295,-.1135;-5.4205,2.5165,-.1133;-5.1623,.032,-.1137;-.5961,.1643,-.1137;-3.1496,-2.1144,-.1141;-.1867,-2.6009,-.114;.7998,.6251,-.1136;1.2954,.2616,.7622;1.2979,.2543,-.985;.8222,1.6949,-.1181;1.4571,-2.4588,-.1007;1.7762,-1.9268,-.9725;1.7619,-1.9244,.7747;1.8993,-3.4332,-.0957;-.8855,-4.0955,-.1273;-1.4967,-4.2113,.7433;-1.4903,-4.1987,-1.0039;-.1227,-4.8459,-.1299;-3.475,4.4333,-.114;-3.0164,4.8466,.7599;-3.0154,4.8465,-.9874;-4.5187,4.6694,-.1146;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5534423 0.3788138 0.3068256</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
                            size="10">O|O|O|O|O|V|V|V|V|V</array>
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                        <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">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>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">18  H  1S</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">19  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>
                        <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">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">20  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4392 0.5824 -0.0011</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5526</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.2996 -76.9024 -87.0378</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8182 -0.1805 -0.0741</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1136 4.5108 -5.6245 0.8182 -0.1805 -0.0741</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">394.2140 -12.3744 29.7165 127.8587 -8.3316 9.1159 158.0123 -17.5480 8.8159 -0.0433</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3087.9154 -2994.1717 -121.8603 684.0273 -45.7261 649.3172 0.3653 -54.6145 5.4832 -993.3851 -622.6832 -531.8359 0.7661 -15.0045 254.0670</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.111389"
                                 y3="-1.238477"
                                 z3="-0.212776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.493184"
                                 y3="-1.267852"
                                 z3="-0.1269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.836015"
                                 y3="0.902678"
                                 z3="-0.156858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.94498"
                                 y3="2.303971"
                                 z3="-0.148361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.205886"
                                 y3="2.8668"
                                 z3="-0.059409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.35132"
                                 y3="2.03226"
                                 z3="0.020368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.249716"
                                 y3="0.658318"
                                 z3="0.012756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.975105"
                                 y3="0.068487"
                                 z3="-0.078217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.065748"
                                 y3="2.939811"
                                 z3="-0.195957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-5.329887"
                                 y3="2.499793"
                                 z3="0.090691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-5.138388"
                                 y3="0.03705"
                                 z3="0.074996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.724647"
                                 y3="0.107449"
                                 z3="-0.237565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.092353"
                                 y3="-2.166406"
                                 z3="-0.081548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a14"
                                 x3="-0.201659"
                                 y3="-2.489499"
                                 z3="-0.116465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.617958"
                                 y3="0.624856"
                                 z3="-0.392906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.098881"
                                 y3="0.808794"
                                 z3="0.57363">
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                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.22399"
                                 y3="-0.079001"
                                 z3="-0.961204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.583295"
                                 y3="1.562872"
                                 z3="-0.951144">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a19"
                                 x3="1.344934"
                                 y3="-2.436166"
                                 z3="0.22341">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.909587"
                                 y3="-2.312867"
                                 z3="-0.712989">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="1.642495"
                                 y3="-1.613509"
                                 z3="0.879832">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.692133"
                                 y3="-3.376614"
                                 z3="0.663892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.837937"
                                 y3="-3.922531"
                                 z3="-0.323002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.856177"
                                 y3="-4.442446"
                                 z3="0.64516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.848143"
                                 y3="-3.94496"
                                 z3="-0.738549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.187832"
                                 y3="-4.530785"
                                 z3="-0.964515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.384774"
                                 y3="4.364128"
                                 z3="-0.039451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.880249"
                                 y3="4.688707"
                                 z3="0.881742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.425928"
                                 y3="4.884194"
                                 z3="-0.107643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.009067"
                                 y3="4.69584"
                                 z3="-0.875933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H16BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.94609999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C12H16BN/c1-9-5-6-10-8-12(13(2)3)14(4)11(10)7-9/h5-8H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;/rC:-1.1114,-1.2385,-.2128;-2.4932,-1.2679,-.1269;-1.836,.9027,-.1569;-1.945,2.304,-.1484;-3.2059,2.8668,-.0594;-4.3513,2.0323,.0204;-4.2497,.6583,.0128;-2.9751,.0685,-.0782;-1.0657,2.9398,-.196;-5.3299,2.4998,.0907;-5.1384,.037,.075;-.7246,.1074,-.2376;-3.0924,-2.1664,-.0815;-.2017,-2.4895,-.1165;.618,.6249,-.3929;1.0989,.8088,.5736;1.224,-.079,-.9612;.5833,1.5629,-.9511;1.3449,-2.4362,.2234;1.9096,-2.3129,-.713;1.6425,-1.6135,.8798;1.6921,-3.3766,.6639;-.8379,-3.9225,-.323;-.8562,-4.4424,.6452;-1.8481,-3.945,-.7385;-.1878,-4.5308,-.9645;-3.3848,4.3641,-.0395;-3.8802,4.6887,.8817;-2.4259,4.8842,-.1076;-4.0091,4.6958,-.8759;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.384773 0.000000 2.261141 2.268032 0.000000 3.639775 3.613711 1.405549 0.000000 4.611263 4.196171 2.396626 1.383681 0.000000 4.609689 3.790131 2.762991 2.427502 1.419450 0.000000 3.673935 2.610563 2.431961 2.836537 2.443805 1.377715 0.000000 2.280286 1.421415 1.414067 2.462411 2.807876 2.400018 1.407412 0.000000 4.178571 4.443734 2.178244 1.086097 2.145732 3.415468 3.922553 3.450218 0.000000 5.644686 4.721163 3.849571 3.398983 2.160695 1.086796 2.136322 3.388919 4.296354 0.000000 4.233971 2.956457 3.421803 3.922586 3.429302 2.145536 1.086088 2.168930 5.008576 2.470226 0.000000 1.400607 2.243083 1.368957 2.514335 3.715146 4.113901 3.576623 2.256430 2.853131 5.199933 4.425355 0.000000 2.191459 1.080954 3.317128 4.615756 5.034536 4.384539 3.054088 2.237970 5.494877 5.177803 3.010978 3.286456 0.000000 1.549819 2.596847 3.765583 5.100739 6.141545 6.138787 5.129543 3.773163 5.498216 7.157839 5.549000 2.651852 2.908903 0.000000 2.548548 3.651343 2.480905 3.073741 4.445146 5.181245 4.884663 3.649477 2.869263 6.255087 5.805168 1.447214 4.653440 3.232244 0.000000 3.113686 4.207865 3.025895 3.467263 4.813227 5.613168 5.380029 4.191697 3.133547 6.664965 6.304582 2.115461 5.181459 3.611976 1.095131 0.000000 2.712659 3.990841 3.312747 4.047423 5.395811 6.041935 5.608359 4.293462 3.865453 7.121092 6.447250 2.087007 4.874615 2.925160 1.088876 1.777512 0.000000 3.356292 4.261115 2.630553 2.754245 4.105279 5.051196 5.010521 3.956943 2.277194 6.076920 6.009888 2.082826 5.307928 4.211241 1.092111 1.777470 1.762480 0.000000 2.767352 4.027260 4.627194 5.781925 6.993669 7.242608 6.396899 5.002700 5.906639 8.302683 6.940627 3.311441 4.455927 1.584396 3.205963 3.273066 2.640865 4.236978 0.000000 3.245123 4.562888 4.967751 6.040835 7.309185 7.656167 6.876893 5.471198 6.058925 8.730268 7.471077 3.608759 5.043766 2.201000 3.225054 3.472377 2.349854 4.103306 1.100400 0.000000 2.986355 4.270460 4.416555 5.410527 6.667994 7.067964 6.374258 5.006915 5.405980 8.133640 7.025133 3.132672 4.862997 2.271755 2.771247 2.501364 2.432956 3.816251 1.093708 1.759977 0.000000 3.633168 4.752800 5.606586 6.793924 7.968311 8.135931 7.211812 5.848296 6.945680 9.174393 7.658716 4.334991 4.991152 2.232125 4.275797 4.228207 3.705988 5.313792 1.094995 1.753467 1.776974 0.000000 2.700199 3.134585 4.930153 6.326561 7.195254 6.922521 5.721639 4.533833 6.867298 7.848248 5.859230 4.032477 2.867868 1.581483 4.775275 5.190438 4.408126 5.701238 2.696808 3.208114 3.595961 2.770061 0.000000 3.326650 3.654301 5.493056 6.879630 7.709904 7.384321 6.159045 5.036035 7.432975 8.277451 6.223207 4.636598 3.272452 2.196012 5.378495 5.603828 5.093835 6.378410 3.007976 3.745548 3.781709 2.762288 1.099082 0.000000 2.853821 2.820833 4.882428 6.277486 6.978880 6.524493 5.246159 4.220645 6.950296 7.371907 5.229147 4.235002 2.267810 2.283913 5.204261 5.744992 4.942996 6.024392 3.660268 4.096939 4.498819 3.850118 1.092565 1.773736 0.000000 3.501051 4.082031 5.735097 7.104053 8.040655 7.834423 6.661888 5.450479 7.561165 8.774008 6.815696 4.725446 3.847877 2.210481 5.249445 5.703738 4.670293 6.142269 2.854464 3.062939 3.906688 2.741913 1.097337 1.745148 1.775072 0.000000 6.048761 5.702787 3.793952 2.515773 1.508108 2.524955 3.805769 4.315305 2.725996 2.697433 4.670317 5.023430 6.537214 7.557140 5.488985 5.754949 6.467745 4.942044 8.287535 8.547876 7.864519 9.283791 8.673840 9.187940 8.478851 9.497140 0.000000 6.632953 6.198540 4.426239 3.239343 2.158674 2.832063 4.139526 4.804918 3.484464 2.741998 4.885863 5.674381 6.967158 8.127428 6.194633 6.319841 7.223624 5.749221 8.860009 9.224284 8.379656 9.805525 9.211975 9.621794 9.016374 10.101566 1.095191 0.000000 6.263080 6.152444 4.025281 2.624980 2.163456 3.443406 4.604208 4.847009 2.374556 3.762670 5.557482 5.072331 7.082074 7.701870 5.242956 5.431142 6.219628 4.560494 8.241158 8.423825 7.729639 9.262541 8.951341 9.487731 8.870504 9.715202 1.092934 1.769787 0.000000 6.637201 6.198755 4.430270 3.242045 2.158054 2.831104 4.141166 4.808099 3.494157 2.738895 4.887121 5.678755 6.968632 8.167144 6.181876 6.580387 7.084579 5.559760 8.985510 9.174911 8.650477 10.001963 9.199898 9.785842 8.907967 9.987006 1.095206 1.762403 1.769768 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6488965 0.3962848 0.3238828</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">6 6 6 6 6 6 6 6 1 1 1 7 1 5 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031853424 0.009476323 -0.000083011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025613316 0.037848954 -0.000032556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050621332 -0.039549579 0.000001261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003319851 0.012417832 -0.000024363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009556192 0.020412223 0.000014643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012631343 -0.014906481 -0.000024661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013422402 0.011621864 0.000019951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030001724 -0.025705777 0.000041122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007061372 -0.003881947 -0.000001531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008778451 -0.003097882 -0.000009708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007630645 0.004719098 0.000004000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.096547682 -0.019333394 0.000001245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002796024 -0.008168601 -0.000017343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003249207 0.014513924 0.000018533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034645764 -0.012972367 0.000049932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009102969 -0.002912265 0.012815238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009085071 -0.003041447 -0.012760617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001319896 0.014541805 -0.000078885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049597197 -0.011993497 -0.000289985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007616344 0.009331865 -0.012563591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007406611 0.009439143 0.012616169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009588612 -0.013226021 0.000064076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023790679 0.045219111 0.000345664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012282108 -0.003239423 0.012674826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012200694 -0.003044849 -0.012765425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009349882 -0.012959828 -0.000028626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003426194 -0.036005904 0.000014390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006681866 0.009139269 0.012458235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006695656 0.009132317 -0.012450592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014365134 0.006225533 -0.000008391</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.096547682</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018759264</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">-546.392684643</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT219502S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-04-19T02:01:24.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.162935 -0.204664 0.272939 -0.177944 0.055546 -0.175333 -0.171002 0.027374 0.116608 0.114875 0.129350 -0.604378 0.133991 0.339501 -0.200820 0.148248 0.148224 0.146469 -0.532692 0.133214 0.133193 0.124646 -0.532929 0.139809 0.139750 0.125761 -0.413517 0.144379 0.144362 0.132104</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="45">-10.29267 -10.29016 -10.28498 -10.28351 -10.28310 -10.28218 -10.25874 -10.25446 -6.84073 -1.07946 -0.94524 -0.89844 -0.84436 -0.84011 -0.80398 -0.78022 -0.76617 -0.76088 -0.69652 -0.66785 -0.64407 -0.60382 -0.56601 -0.55019 -0.54971 -0.52878 -0.51680 -0.50527 -0.50119 -0.49508 -0.48435 -0.47261 -0.47178 -0.46898 -0.45794 -0.45593 -0.45074 -0.43058 -0.40755 -0.40017 -0.39066 -0.38102 -0.35077 -0.28627 -0.27121</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="226">0.02164 0.09083 0.10549 0.16874 0.17391 0.18620 0.20224 0.20768 0.21766 0.22002 0.22231 0.23452 0.24383 0.25362 0.25968 0.26188 0.26859 0.27142 0.28288 0.29402 0.29898 0.31401 0.32328 0.33227 0.35121 0.36259 0.37953 0.39661 0.40640 0.42602 0.44647 0.48720 0.50444 0.51793 0.55461 0.57075 0.58047 0.58770 0.59963 0.60759 0.61164 0.62822 0.63510 0.64353 0.65237 0.66494 0.66865 0.68471 0.68972 0.70722 0.70748 0.71311 0.72645 0.73254 0.74811 0.76138 0.77938 0.78100 0.79867 0.81008 0.81748 0.83583 0.84766 0.85489 0.86937 0.88043 0.90010 0.90431 0.91877 0.92855 0.92990 0.94619 0.94930 0.95855 0.96818 0.98181 0.99037 0.99290 1.00736 1.01326 1.01688 1.02681 1.03241 1.05363 1.06026 1.07898 1.08518 1.09294 1.09760 1.13738 1.16165 1.19830 1.23063 1.24540 1.25786 1.26642 1.28645 1.31156 1.33984 1.35527 1.36334 1.38665 1.39624 1.41888 1.42478 1.43574 1.46765 1.49305 1.50342 1.51451 1.52507 1.55577 1.56604 1.59852 1.61559 1.66335 1.68765 1.71576 1.73383 1.77694 1.79220 1.81252 1.81779 1.85630 1.86412 1.86833 1.88847 1.90205 1.92073 1.93572 1.94233 1.95178 1.97756 1.99497 2.01144 2.02039 2.05796 2.06277 2.08568 2.09974 2.11099 2.13384 2.14268 2.14480 2.14891 2.17697 2.18018 2.19209 2.19757 2.20650 2.21911 2.22273 2.23474 2.24404 2.24903 2.26498 2.27819 2.29199 2.30306 2.33139 2.33596 2.35695 2.36143 2.38113 2.40198 2.42970 2.43947 2.45696 2.47026 2.49320 2.50357 2.52443 2.54051 2.56544 2.58557 2.59082 2.61917 2.62589 2.64110 2.65177 2.66405 2.69656 2.71882 2.74327 2.76142 2.76681 2.77628 2.81010 2.81177 2.82277 2.83664 2.83861 2.89944 2.90266 2.91778 2.94429 2.94797 2.95320 2.96349 2.98002 2.98095 2.99757 3.03391 3.05598 3.07371 3.19205 3.20567 3.25921 3.28839 3.29447 3.29658 3.32184 3.35799 3.41400 3.46081 3.52907 3.53219 3.53736 3.54737 3.56624 3.56725 3.57330 3.58238 3.59518 3.70895 3.90874</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">46 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.217416 -0.224863 0.281311 -0.174247 0.073380 -0.169963 -0.158043 0.014205 0.116252 0.113190 0.128099 -0.559786 0.126736 0.293862 -0.220673 0.148519 0.147579 0.144781 -0.525723 0.133801 0.122929 0.124355 -0.517673 0.133365 0.116743 0.125096 -0.423691 0.141969 0.129270 0.141801</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">46 47 48 49 50 51 52 53 54 55</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">-0.390657 -0.381020 -0.350771 -0.286275 -0.271212 0.021644 0.090827 0.105490 0.168735 0.173915</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.391622 1.258209 1.149313 1.261087 1.301649 1.142275 1.369080 1.327035 0.979638 1.211024</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.426889297993D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6035 0.9242 -0.1731</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8588</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.0219 -77.7060 -86.8324</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7670 -1.5912 -0.5038</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8315 4.1474 -4.9790 -0.7670 -1.5912 -0.5038</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">398.0428 -11.4211 30.2207 128.8087 -4.5715 11.9271 156.9325 -15.6013 10.7114 1.2680</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3004.1949 -2868.4689 -139.0033 644.5745 -50.9051 605.7665 -22.1445 -38.7909 -7.5433 -950.3271 -598.1914 -515.1170 2.8183 -18.7119 234.1693</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">-546.3926846</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.33E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.328E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.6182232,3.0835261,-3.7017493,-0.5702277,-1.1830002,-0.3745405</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C12H16B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6308606 0.3635938 -0.0680901</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.11138856"
                        y3="-1.23847697"
                        z3="-0.21277584">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004840 -0.000003459 -0.000000670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005252 0.000004092 0.000003983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000703 0.000004600 0.000003156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000693 0.000000073 0.000001516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005667 -0.000001749 0.000002808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000577 -0.000001657 0.000001718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000495 -0.000000388 -0.000000739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000568 -0.000001612 -0.000001928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000190 0.000000962 -0.000000161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000118 0.000000242 -0.000000933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000529 -0.000001366 0.000000393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004024 -0.000002751 -0.000006049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001926 0.000000061 -0.000000331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009717 0.000002780 0.000010947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000253 0.000004093 0.000002005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000065 -0.000000293 -0.000000031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000580 0.000001343 -0.000000922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000964 -0.000001359 -0.000000890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012313 -0.000012817 -0.000021650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002926 0.000003166 0.000008803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004973 0.000003793 0.000001939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002656 0.000001103 -0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002584 -0.000000031 -0.000010356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001439 0.000001994 0.000002678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001053 -0.000003633 0.000001805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001935 0.000001374 0.000000736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000904 0.000002239 -0.000007472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000324 -0.000000803 0.000003346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000752 -0.000000676 0.000002109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000950 0.000000681 0.000004197</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.49318388"
                        y3="-1.2678519"
                        z3="-0.12690006"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.83601508"
                        y3="0.90267839"
                        z3="-0.15685845"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.94497973"
                        y3="2.30397126"
                        z3="-0.14836103"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.20588615"
                        y3="2.86680024"
                        z3="-0.05940929"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.35131952"
                        y3="2.03226019"
                        z3="0.02036832"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.24971584"
                        y3="0.65831829"
                        z3="0.01275586"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.97510528"
                        y3="0.0684874"
                        z3="-0.07821659"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.06574804"
                        y3="2.93981087"
                        z3="-0.1959566"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-5.32988675"
                        y3="2.49979303"
                        z3="0.0906912"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-5.13838848"
                        y3="0.03705049"
                        z3="0.07499606"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.72464662"
                        y3="0.10744883"
                        z3="-0.23756536"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.09235316"
                        y3="-2.16640633"
                        z3="-0.08154835"/>
                  <atom elementType="B"
                        id="a14"
                        x3="-0.20165932"
                        y3="-2.48949904"
                        z3="-0.11646533"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.61795824"
                        y3="0.62485599"
                        z3="-0.39290577"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.0988809"
                        y3="0.80879367"
                        z3="0.57363048"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.22398956"
                        y3="-0.0790008"
                        z3="-0.96120429"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.58329516"
                        y3="1.56287196"
                        z3="-0.95114427"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.34493402"
                        y3="-2.43616642"
                        z3="0.22341012"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.90958698"
                        y3="-2.31286729"
                        z3="-0.71298928"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.64249517"
                        y3="-1.61350865"
                        z3="0.87983158"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.69213332"
                        y3="-3.3766144"
                        z3="0.6638916"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.83793712"
                        y3="-3.92253127"
                        z3="-0.32300154"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.85617739"
                        y3="-4.44244575"
                        z3="0.64516025"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.84814257"
                        y3="-3.94495962"
                        z3="-0.73854871"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.18783242"
                        y3="-4.53078509"
                        z3="-0.96451472"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.38477416"
                        y3="4.36412823"
                        z3="-0.03945113"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.88024899"
                        y3="4.68870693"
                        z3="0.8817417"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.42592813"
                        y3="4.88419448"
                        z3="-0.10764277"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.00906742"
                        y3="4.69583957"
                        z3="-0.87593299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.94609999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H16BN/c1-9-5-6-10-8-12(13(2)3)14(4)11(10)7-9/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;/rC:-1.1114,-1.2385,-.2128;-2.4932,-1.2679,-.1269;-1.836,.9027,-.1569;-1.945,2.304,-.1484;-3.2059,2.8668,-.0594;-4.3513,2.0323,.0204;-4.2497,.6583,.0128;-2.9751,.0685,-.0782;-1.0657,2.9398,-.196;-5.3299,2.4998,.0907;-5.1384,.0371,.075;-.7246,.1074,-.2376;-3.0924,-2.1664,-.0815;-.2017,-2.4895,-.1165;.618,.6249,-.3929;1.0989,.8088,.5736;1.224,-.079,-.9612;.5833,1.5629,-.9511;1.3449,-2.4362,.2234;1.9096,-2.3129,-.713;1.6425,-1.6135,.8798;1.6921,-3.3766,.6639;-.8379,-3.9225,-.323;-.8562,-4.4424,.6452;-1.8481,-3.945,-.7385;-.1878,-4.5308,-.9645;-3.3848,4.3641,-.0395;-3.8802,4.6887,.8817;-2.4259,4.8842,-.1076;-4.0091,4.6958,-.8759;</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-IRENE3001</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Me_Me_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>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.111389"
                        y3="-1.238477"
                        z3="-0.212776">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.493184"
                        y3="-1.267852"
                        z3="-0.1269">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.836015"
                        y3="0.902678"
                        z3="-0.156858">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.94498"
                        y3="2.303971"
                        z3="-0.148361">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.205886"
                        y3="2.8668"
                        z3="-0.059409">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.35132"
                        y3="2.03226"
                        z3="0.020368">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.249716"
                        y3="0.658318"
                        z3="0.012756">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.975105"
                        y3="0.068487"
                        z3="-0.078217">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.065748"
                        y3="2.939811"
                        z3="-0.195957">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-5.329887"
                        y3="2.499793"
                        z3="0.090691">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="-5.138388"
                        y3="0.03705"
                        z3="0.074996">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.724647"
                        y3="0.107449"
                        z3="-0.237565">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.092353"
                        y3="-2.166406"
                        z3="-0.081548">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a14"
                        x3="-0.201659"
                        y3="-2.489499"
                        z3="-0.116465">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="0.617958"
                        y3="0.624856"
                        z3="-0.392906">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="1.098881"
                        y3="0.808794"
                        z3="0.57363">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="1.22399"
                        y3="-0.079001"
                        z3="-0.961204">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="0.583295"
                        y3="1.562872"
                        z3="-0.951144">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="1.344934"
                        y3="-2.436166"
                        z3="0.22341">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="1.909587"
                        y3="-2.312867"
                        z3="-0.712989">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="1.642495"
                        y3="-1.613509"
                        z3="0.879832">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="1.692133"
                        y3="-3.376614"
                        z3="0.663892">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.837937"
                        y3="-3.922531"
                        z3="-0.323002">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.856177"
                        y3="-4.442446"
                        z3="0.64516">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.848143"
                        y3="-3.94496"
                        z3="-0.738549">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.187832"
                        y3="-4.530785"
                        z3="-0.964515">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.384774"
                        y3="4.364128"
                        z3="-0.039451">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.880249"
                        y3="4.688707"
                        z3="0.881742">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.425928"
                        y3="4.884194"
                        z3="-0.107643">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.009067"
                        y3="4.69584"
                        z3="-0.875933">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
               </bondArray>
               <formula concise="C12H16BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.94609999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H16BN/c1-9-5-6-10-8-12(13(2)3)14(4)11(10)7-9/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;/rC:-1.1114,-1.2385,-.2128;-2.4932,-1.2679,-.1269;-1.836,.9027,-.1569;-1.945,2.304,-.1484;-3.2059,2.8668,-.0594;-4.3513,2.0323,.0204;-4.2497,.6583,.0128;-2.9751,.0685,-.0782;-1.0657,2.9398,-.196;-5.3299,2.4998,.0907;-5.1384,.037,.075;-.7246,.1074,-.2376;-3.0924,-2.1664,-.0815;-.2017,-2.4895,-.1165;.618,.6249,-.3929;1.0989,.8088,.5736;1.224,-.079,-.9612;.5833,1.5629,-.9511;1.3449,-2.4362,.2234;1.9096,-2.3129,-.713;1.6425,-1.6135,.8798;1.6921,-3.3766,.6639;-.8379,-3.9225,-.323;-.8562,-4.4424,.6452;-1.8481,-3.945,-.7385;-.1878,-4.5308,-.9645;-3.3848,4.3641,-.0395;-3.8802,4.6887,.8817;-2.4259,4.8842,-.1076;-4.0091,4.6958,-.8759;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Me_Me_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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 23 23 23 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 19 23 16 17 18 20 21 22 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3848 1.4006 1.5498 1.4214 1.081 1.4055 1.4141 1.369 1.3837 1.0861 1.4195 1.5081 1.3777 1.0868 1.4074 1.0861 1.4472 1.5844 1.5815 1.0951 1.0889 1.0921 1.1004 1.0937 1.095 1.0991 1.0926 1.0973 1.0952 1.0929 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 19 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">107.2783 124.385 127.9307 108.6929 124.9835 126.309 121.6919 129.9737 108.3342 118.4613 121.3751 120.1581 119.988 120.8504 119.1611 121.7693 118.5097 119.721 119.0182 120.6503 120.3314 106.2361 134.69 119.0712 109.4517 126.9865 123.4905 123.9967 119.1538 116.8237 111.8834 109.9533 109.4203 108.9525 108.712 107.8235 108.7911 114.8119 111.5243 106.6691 106.0124 108.5609 108.6797 116.1214 109.8928 108.058 105.2241 108.3035 111.0415 111.5647 110.9908 107.9605 107.1442 107.9577</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 1 1 1 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">8 13 8 13 3 15 3 15 19 23 19 23 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-0.8279 -179.5083 172.3541 -6.3263 0.536 -176.4546 -172.3288 10.6806 -160.6816 17.4065 11.0553 -170.8566 0.8052 -179.8185 179.4635 -1.1602 0.0433 179.1918 179.8842 -0.9673 179.4011 -0.0916 -0.4705 -179.9632 -179.8884 -2.7707 -0.031 177.0867 -0.0103 179.7135 -179.1695 0.5544 0.0278 179.9243 -179.7007 0.1958 -120.177 0.3069 120.7525 59.5491 -179.967 -59.5214 -0.076 179.9795 -179.9712 0.0842 -179.2091 0.1058 0.7357 -179.9494 -93.3105 27.8996 146.1465 90.0925 -148.6975 -30.4506 -88.3767 31.0371 155.0453 93.4943 -147.0919 -23.0837 -109.1078 12.9127 136.239 69.116 -168.8635 -45.5372</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="84">0.00037 0.00069 0.00095 0.00221 0.00500 0.00893 0.01116 0.01268 0.01582 0.01601 0.01611 0.01825 0.01933 0.02020 0.02113 0.02532 0.02951 0.03475 0.04180 0.04230 0.04362 0.05264 0.05402 0.05765 0.05971 0.06293 0.06351 0.10076 0.10229 0.10713 0.11008 0.11215 0.11276 0.11349 0.11457 0.11835 0.12323 0.12566 0.13297 0.14570 0.14648 0.14738 0.16005 0.17004 0.17643 0.18089 0.18814 0.19041 0.19560 0.20351 0.21469 0.23515 0.24031 0.25964 0.27134 0.29870 0.31548 0.32484 0.33342 0.33646 0.33786 0.34021 0.34025 0.34394 0.34509 0.34781 0.34984 0.35037 0.35126 0.35450 0.36172 0.36496 0.36640 0.37068 0.37669 0.39186 0.40358 0.41775 0.42475 0.44093 0.49783 0.50633 0.52706 0.53105</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 78.48 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">0.00038413 0.00000012</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.61684 2.64676 2.92873 2.68609 2.04271 2.65610 2.67220 2.58695 2.61478 2.05243 2.68237 2.84991 2.60350 2.05375 2.65962 2.05241 2.73484 2.99407 2.98857 2.06950 2.05768 2.06379 2.07945 2.06681 2.06924 2.07696 2.06465 2.07367 2.06961 2.06535 2.06964 1.87236 2.17093 2.23281 1.89705 2.18137 2.20451 2.12392 2.26847 1.89079 2.06754 2.11840 2.09715 2.09419 2.10924 2.07975 2.12527 2.06838 2.08953 2.07726 2.10575 2.10018 1.85417 2.35078 2.07818 1.91029 2.21633 2.15532 2.16415 2.07963 2.03896 1.95273 1.91905 1.90974 1.90158 1.89738 1.88188 1.89876 2.00385 1.94647 1.86173 1.85027 1.89474 1.89682 2.02670 1.91799 1.88597 1.83651 1.89025 1.93804 1.94717 1.93715 1.88427 1.87002 1.88422 -0.01445 -3.13301 3.00815 -0.11042 0.00936 -3.07971 -3.00770 0.18641 -2.80442 0.30380 0.19295 -2.98201 0.01405 -3.13843 3.13223 -0.02025 0.00076 3.12749 3.13957 -0.01688 3.13114 -0.00160 -0.00821 -3.14095 -3.13965 -0.04836 -0.00054 3.09075 -0.00018 3.13659 -3.12710 0.00968 0.00049 3.14027 -3.13637 0.00342 -2.09748 0.00536 2.10753 1.03933 -3.14102 -1.03884 -0.00133 3.14123 -3.14109 0.00147 -3.12779 0.00185 0.01284 -3.14071 -1.62858 0.48694 2.55074 1.57241 -2.59526 -0.53146 -1.54246 0.54170 2.70605 1.63178 -2.56724 -0.40289 -1.90429 0.22537 2.37782 1.20630 -2.94722 -0.79477</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00027 -0.00026 0.00000 -0.00006 0.00009 -0.00002 -0.00012 0.00012 -0.00003 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00005 -0.00003 0.00000 0.00002 0.00001 -0.00004 0.00010 0.00005 0.00004 -0.00018 -0.00006 -0.00028 -0.00032 -0.00038 -0.00021 -0.00027 -0.00005 -0.00005 -0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00007 0.00007 0.00008 0.00007 -0.00007 0.00014 -0.00007 0.00014 -0.00003 -0.00012 -0.00004 -0.00013 0.00005 0.00008 0.00014 0.00016 0.00098 0.00092 0.00097 0.00090 0.00083 0.00089 -0.00001 -0.00001 -0.00004 -0.00003 -0.00005 -0.00005 -0.00006 -0.00005 0.00029 0.00030 0.00028 0.00004 0.00005 0.00002 0.00088 0.00083 0.00061 0.00094 0.00089 0.00067 -0.00005 -0.00007 0.00005 -0.00011 -0.00013 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00027 -0.00026 0.00000 -0.00006 0.00009 -0.00002 -0.00012 0.00012 -0.00003 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00005 -0.00003 0.00000 0.00002 0.00001 -0.00004 0.00010 0.00005 0.00004 -0.00018 -0.00006 -0.00028 -0.00032 -0.00038 -0.00021 -0.00027 -0.00005 -0.00005 -0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00007 0.00007 0.00008 0.00007 -0.00007 0.00014 -0.00007 0.00014 -0.00003 -0.00012 -0.00004 -0.00013 0.00005 0.00008 0.00014 0.00016 0.00098 0.00092 0.00097 0.00090 0.00083 0.00089 -0.00001 -0.00001 -0.00004 -0.00003 -0.00005 -0.00005 -0.00006 -0.00005 0.00029 0.00030 0.00028 0.00004 0.00005 0.00002 0.00088 0.00083 0.00061 0.00094 0.00089 0.00067 -0.00005 -0.00007 0.00005 -0.00011 -0.00013 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.61685 2.64678 2.92873 2.68607 2.04270 2.65610 2.67220 2.58696 2.61478 2.05243 2.68237 2.84992 2.60350 2.05375 2.65963 2.05241 2.73484 2.99412 2.98856 2.06950 2.05767 2.06378 2.07941 2.06684 2.06923 2.07698 2.06464 2.07366 2.06962 2.06534 2.06962 1.87235 2.17093 2.23284 1.89706 2.18136 2.20451 2.12391 2.26848 1.89079 2.06754 2.11840 2.09714 2.09419 2.10921 2.07978 2.12527 2.06838 2.08954 2.07726 2.10576 2.10017 1.85417 2.35077 2.07820 1.91029 2.21636 2.15529 2.16414 2.07968 2.03892 1.95274 1.91905 1.90973 1.90158 1.89740 1.88186 1.89903 2.00359 1.94647 1.86167 1.85035 1.89473 1.89670 2.02682 1.91796 1.88595 1.83650 1.89029 1.93800 1.94716 1.93720 1.88424 1.87002 1.88424 -0.01444 -3.13305 3.00825 -0.11036 0.00940 -3.07990 -3.00776 0.18613 -2.80474 0.30342 0.19274 -2.98228 0.01400 -3.13847 3.13223 -0.02025 0.00073 3.12747 3.13954 -0.01691 3.13121 -0.00153 -0.00814 -3.14088 -3.13972 -0.04821 -0.00061 3.09089 -0.00021 3.13648 -3.12714 0.00955 0.00054 3.14035 -3.13623 0.00358 -2.09650 0.00627 2.10850 1.04023 -3.14019 -1.03796 -0.00134 3.14123 -3.14112 0.00144 -3.12784 0.00180 0.01278 -3.14076 -1.62828 0.48724 2.55101 1.57245 -2.59522 -0.53144 -1.54158 0.54253 2.70666 1.63272 -2.56635 -0.40222 -1.90434 0.22530 2.37787 1.20620 -2.94736 -0.79479</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">0.000014 0.000003 0.001723 0.000384</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">-1.031181e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 23 23 23 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 19 23 16 17 18 20 21 22 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3848 1.4006 1.5498 1.4214 1.081 1.4055 1.4141 1.369 1.3837 1.0861 1.4195 1.5081 1.3777 1.0868 1.4074 1.0861 1.4472 1.5844 1.5815 1.0951 1.0889 1.0921 1.1004 1.0937 1.095 1.0991 1.0926 1.0973 1.0952 1.0929 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 19 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">107.2783 124.385 127.9307 108.6929 124.9835 126.309 121.6919 129.9737 108.3342 118.4613 121.3751 120.1581 119.988 120.8504 119.1611 121.7693 118.5097 119.721 119.0182 120.6503 120.3314 106.2361 134.69 119.0712 109.4517 126.9865 123.4905 123.9967 119.1538 116.8237 111.8834 109.9533 109.4203 108.9525 108.712 107.8235 108.7911 114.8119 111.5243 106.6691 106.0124 108.5609 108.6797 116.1214 109.8928 108.058 105.2241 108.3035 111.0415 111.5647 110.9908 107.9605 107.1442 107.9577</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 1 1 1 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">8 13 8 13 3 15 3 15 19 23 19 23 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.8279 -179.5083 172.3541 -6.3263 0.536 -176.4546 -172.3288 10.6806 -160.6816 17.4065 11.0553 -170.8566 0.8052 -179.8185 179.4635 -1.1602 0.0433 179.1918 179.8842 -0.9673 179.4011 -0.0916 -0.4705 -179.9632 -179.8884 -2.7707 -0.031 177.0867 -0.0103 179.7135 -179.1695 0.5544 0.0278 179.9243 -179.7007 0.1958 -120.177 0.3069 120.7525 59.5491 -179.967 -59.5214 -0.076 179.9795 -179.9712 0.0842 -179.2091 0.1058 0.7357 -179.9494 -93.3105 27.8996 146.1465 90.0925 -148.6975 -30.4506 -88.3767 31.0371 155.0453 93.4943 -147.0919 -23.0837 -109.1078 12.9127 136.239 69.116 -168.8635</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="465">0.000000 1.384773 0.000000 2.261141 2.268032 0.000000 3.639775 3.613711 1.405549 0.000000 4.611263 4.196171 2.396626 1.383681 0.000000 4.609689 3.790131 2.762991 2.427502 1.419450 0.000000 3.673935 2.610563 2.431961 2.836537 2.443805 1.377715 0.000000 2.280286 1.421415 1.414067 2.462411 2.807876 2.400018 1.407412 0.000000 4.178571 4.443734 2.178244 1.086097 2.145732 3.415468 3.922553 3.450218 0.000000 5.644686 4.721163 3.849571 3.398983 2.160695 1.086796 2.136322 3.388919 4.296354 0.000000 4.233971 2.956457 3.421803 3.922586 3.429302 2.145536 1.086088 2.168930 5.008576 2.470226 0.000000 1.400607 2.243083 1.368957 2.514335 3.715146 4.113901 3.576623 2.256430 2.853131 5.199933 4.425355 0.000000 2.191459 1.080954 3.317128 4.615756 5.034536 4.384539 3.054088 2.237970 5.494877 5.177803 3.010978 3.286456 0.000000 1.549819 2.596847 3.765583 5.100739 6.141545 6.138787 5.129543 3.773163 5.498216 7.157839 5.549000 2.651852 2.908903 0.000000 2.548548 3.651343 2.480905 3.073741 4.445146 5.181245 4.884663 3.649477 2.869263 6.255087 5.805168 1.447214 4.653440 3.232244 0.000000 3.113686 4.207865 3.025895 3.467263 4.813227 5.613168 5.380029 4.191697 3.133547 6.664965 6.304582 2.115461 5.181459 3.611976 1.095131 0.000000 2.712659 3.990841 3.312747 4.047423 5.395811 6.041935 5.608359 4.293462 3.865453 7.121092 6.447250 2.087007 4.874615 2.925160 1.088876 1.777512 0.000000 3.356292 4.261115 2.630553 2.754245 4.105279 5.051196 5.010521 3.956943 2.277194 6.076920 6.009888 2.082826 5.307928 4.211241 1.092111 1.777470 1.762480 0.000000 2.767352 4.027260 4.627194 5.781925 6.993669 7.242608 6.396899 5.002700 5.906639 8.302683 6.940627 3.311441 4.455927 1.584396 3.205963 3.273066 2.640865 4.236978 0.000000 3.245123 4.562888 4.967751 6.040835 7.309185 7.656167 6.876893 5.471198 6.058925 8.730268 7.471077 3.608759 5.043766 2.201000 3.225054 3.472377 2.349854 4.103306 1.100400 0.000000 2.986355 4.270460 4.416555 5.410527 6.667994 7.067964 6.374258 5.006915 5.405980 8.133640 7.025133 3.132672 4.862997 2.271755 2.771247 2.501364 2.432956 3.816251 1.093708 1.759977 0.000000 3.633168 4.752800 5.606586 6.793924 7.968311 8.135931 7.211812 5.848296 6.945680 9.174393 7.658716 4.334991 4.991152 2.232125 4.275797 4.228207 3.705988 5.313792 1.094995 1.753467 1.776974 0.000000 2.700199 3.134585 4.930153 6.326561 7.195254 6.922521 5.721639 4.533833 6.867298 7.848248 5.859230 4.032477 2.867868 1.581483 4.775275 5.190438 4.408126 5.701238 2.696808 3.208114 3.595961 2.770061 0.000000 3.326650 3.654301 5.493056 6.879630 7.709904 7.384321 6.159045 5.036035 7.432975 8.277451 6.223207 4.636598 3.272452 2.196012 5.378495 5.603828 5.093835 6.378410 3.007976 3.745548 3.781709 2.762288 1.099082 0.000000 2.853821 2.820833 4.882428 6.277486 6.978880 6.524493 5.246159 4.220645 6.950296 7.371907 5.229147 4.235002 2.267810 2.283913 5.204261 5.744992 4.942996 6.024392 3.660268 4.096939 4.498819 3.850118 1.092565 1.773736 0.000000 3.501051 4.082031 5.735097 7.104053 8.040655 7.834423 6.661888 5.450479 7.561165 8.774008 6.815696 4.725446 3.847877 2.210481 5.249445 5.703738 4.670293 6.142269 2.854464 3.062939 3.906688 2.741913 1.097337 1.745148 1.775072 0.000000 6.048761 5.702787 3.793952 2.515773 1.508108 2.524955 3.805769 4.315305 2.725996 2.697433 4.670317 5.023430 6.537214 7.557140 5.488985 5.754949 6.467745 4.942044 8.287535 8.547876 7.864519 9.283791 8.673840 9.187940 8.478851 9.497140 0.000000 6.632953 6.198540 4.426239 3.239343 2.158674 2.832063 4.139526 4.804918 3.484464 2.741998 4.885863 5.674381 6.967158 8.127428 6.194633 6.319841 7.223624 5.749221 8.860009 9.224284 8.379656 9.805525 9.211975 9.621794 9.016374 10.101566 1.095191 0.000000 6.263080 6.152444 4.025281 2.624980 2.163456 3.443406 4.604208 4.847009 2.374556 3.762670 5.557482 5.072331 7.082074 7.701870 5.242956 5.431142 6.219628 4.560494 8.241158 8.423825 7.729639 9.262541 8.951341 9.487731 8.870504 9.715202 1.092934 1.769787 0.000000 6.637201 6.198755 4.430270 3.242045 2.158054 2.831104 4.141166 4.808099 3.494157 2.738895 4.887121 5.678755 6.968632 8.167144 6.181876 6.580387 7.084579 5.559760 8.985510 9.174911 8.650477 10.001963 9.199898 9.785842 8.907967 9.987006 1.095206 1.762403 1.769768 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6488965 0.3962848 0.3238828</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">-546.392684643</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=111111111111111111111111111111</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=1543504511.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    93 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  0 Test12= 1.22D-14 1.08D-09 XBig12= 9.64D+01 5.76D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    90 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  1 Test12= 1.22D-14 1.08D-09 XBig12= 8.85D+00 4.40D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  2 Test12= 1.22D-14 1.08D-09 XBig12= 1.44D-01 7.93D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  3 Test12= 1.22D-14 1.08D-09 XBig12= 1.14D-03 3.65D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  4 Test12= 1.22D-14 1.08D-09 XBig12= 6.40D-06 2.36D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  5 Test12= 1.22D-14 1.08D-09 XBig12= 2.57D-08 1.23D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">75 vectors produced by pass  6 Test12= 1.22D-14 1.08D-09 XBig12= 1.13D-10 8.12D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">13 vectors produced by pass  7 Test12= 1.22D-14 1.08D-09 XBig12= 5.04D-13 6.28D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 1.22D-14 1.08D-09 XBig12= 1.93D-15 3.88D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   631 with    93 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      174.01 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">46 47 48 49 50 51 52 53 54 55</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">-0.390657 -0.381020 -0.350771 -0.286275 -0.271212 0.021644 0.090827 0.105490 0.168735 0.173915</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.391623 1.258209 1.149312 1.261087 1.301650 1.142275 1.369080 1.327035 0.979637 1.211024</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.426889292340D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20795.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-04-19T02:07:03.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-10.29267 -10.29016 -10.28498 -10.28351 -10.28310 -10.28218 -10.25874 -10.25446 -6.84073 -1.07946 -0.94524 -0.89844 -0.84436 -0.84011 -0.80398 -0.78022 -0.76617 -0.76088 -0.69652 -0.66785 -0.64407 -0.60382 -0.56601 -0.55019 -0.54971 -0.52878 -0.51680 -0.50527 -0.50119 -0.49508 -0.48435 -0.47261 -0.47178 -0.46898 -0.45794 -0.45593 -0.45074 -0.43058 -0.40755 -0.40017 -0.39066 -0.38102 -0.35077 -0.28627 -0.27121</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="226">0.02164 0.09083 0.10549 0.16874 0.17391 0.18620 0.20224 0.20768 0.21766 0.22002 0.22231 0.23452 0.24383 0.25362 0.25968 0.26188 0.26859 0.27142 0.28288 0.29402 0.29898 0.31401 0.32328 0.33227 0.35121 0.36259 0.37953 0.39660 0.40640 0.42602 0.44647 0.48720 0.50444 0.51793 0.55461 0.57075 0.58047 0.58770 0.59963 0.60759 0.61164 0.62822 0.63510 0.64353 0.65236 0.66494 0.66865 0.68471 0.68972 0.70722 0.70748 0.71311 0.72645 0.73254 0.74811 0.76138 0.77938 0.78100 0.79867 0.81008 0.81748 0.83583 0.84766 0.85489 0.86937 0.88043 0.90010 0.90431 0.91877 0.92855 0.92990 0.94619 0.94930 0.95855 0.96818 0.98181 0.99037 0.99290 1.00736 1.01326 1.01688 1.02681 1.03241 1.05363 1.06026 1.07898 1.08518 1.09294 1.09760 1.13738 1.16165 1.19830 1.23063 1.24540 1.25786 1.26642 1.28645 1.31156 1.33984 1.35527 1.36334 1.38665 1.39624 1.41888 1.42478 1.43574 1.46765 1.49305 1.50342 1.51451 1.52507 1.55577 1.56604 1.59852 1.61559 1.66335 1.68765 1.71576 1.73383 1.77694 1.79220 1.81252 1.81779 1.85630 1.86412 1.86833 1.88847 1.90205 1.92073 1.93572 1.94233 1.95178 1.97756 1.99497 2.01144 2.02039 2.05796 2.06277 2.08568 2.09974 2.11099 2.13384 2.14268 2.14480 2.14891 2.17697 2.18018 2.19209 2.19757 2.20650 2.21911 2.22273 2.23474 2.24404 2.24903 2.26498 2.27819 2.29199 2.30306 2.33139 2.33596 2.35695 2.36143 2.38113 2.40198 2.42970 2.43947 2.45696 2.47026 2.49320 2.50357 2.52443 2.54051 2.56544 2.58557 2.59082 2.61917 2.62589 2.64110 2.65177 2.66405 2.69656 2.71882 2.74327 2.76142 2.76681 2.77628 2.81010 2.81177 2.82277 2.83664 2.83861 2.89944 2.90266 2.91778 2.94429 2.94797 2.95320 2.96349 2.98002 2.98095 2.99757 3.03391 3.05598 3.07371 3.19205 3.20567 3.25921 3.28839 3.29447 3.29658 3.32184 3.35799 3.41400 3.46081 3.52907 3.53219 3.53736 3.54737 3.56624 3.56725 3.57330 3.58238 3.59518 3.70895 3.90874</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">46 47 48 49 50 51 52 53 54 55</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">-0.39066 -0.38102 -0.35077 -0.28627 -0.27121 0.02164 0.09083 0.10549 0.16874 0.17391</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="276">-0.04079 0.00610 -0.00203 0.00303 0.00234 0.00171 -0.00065 0.00008 -0.00809 0.00077 0.07769 -0.01300 0.00429 -0.00680 -0.00398 -0.00236 0.00071 -0.00324 0.02904 0.00450 0.24589 0.07315 -0.00530 0.00673 0.00957 0.01645 0.00036 0.00064 0.00531 -0.01922 -0.22661 0.02585 -0.00641 0.00628 0.00879 -0.00459 -0.00940 -0.01818 -0.04447 0.00911 -0.04512 0.01525 -0.11560 0.21119 0.20560 0.16770 -0.05509 -0.09282 -0.09081 -0.33436 0.13653 -0.00593 0.00116 0.00258 -0.01414 -0.01059 0.00232 0.02744 0.03520 -0.09603 0.05706 0.02725 -0.00254 -0.00976 0.00585 -0.01156 0.01847 0.00472 0.11668 0.00263 -0.01710 0.01582 -0.00856 0.00052 0.00812 -0.01125 0.01685 -0.00427 -0.34348 0.10784 -0.03455 0.00889 -0.07976 0.16025 0.16018 0.17492 -0.03725 -0.08906 -0.13421 -0.54208 0.00291 -0.00125 -0.00133 -0.00034 0.00223 0.00049 0.00133 -0.00106 -0.00230 0.00353 0.00046 -0.00117 0.01123 0.00638 -0.01423 0.01741 -0.00188 0.01750 -0.00025 -0.00357 -0.00239 0.00345 0.00671 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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">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  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">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  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">22  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">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  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">25  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">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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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">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>
                        </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="276">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="276">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9   H  1S|2S|3PX|3PY|3PZ|10  H  1S|2S|3PX|3PY|3PZ|11  H  1S|2S|3PX|3PY|3PZ|12  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13  H  1S|2S|3PX|3PY|3PZ|14  B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16  H  1S|2S|3PX|3PY|3PZ|17  H  1S|2S|3PX|3PY|3PZ|18  H  1S|2S|3PX|3PY|3PZ|19  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20  H  1S|2S|3PX|3PY|3PZ|21  H  1S|2S|3PX|3PY|3PZ|22  H  1S|2S|3PX|3PY|3PZ|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24  H  1S|2S|3PX|3PY|3PZ|25  H  1S|2S|3PX|3PY|3PZ|26  H  1S|2S|3PX|3PY|3PZ|27  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28  H  1S|2S|3PX|3PY|3PZ|29  H  1S|2S|3PX|3PY|3PZ|30  H  1S|2S|3PX|3PY|3PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="276">1.99675 0.67602 0.76999 0.68411 0.59260 0.46194 0.11645 0.00559 0.43269 0.00360 0.00633 0.00786 0.01693 0.01171 1.99653 0.67398 0.74875 0.73753 0.57909 0.51036 0.21434 0.26795 0.46057 0.00295 0.00583 0.00404 0.01137 0.01157 1.99647 0.68490 0.70557 0.77016 0.59593 0.36206 0.10867 0.04913 0.38702 0.00409 0.01079 0.00981 0.01430 0.01980 1.99651 0.67220 0.74542 0.73446 0.60068 0.45842 0.23644 0.22544 0.47064 0.00284 0.00387 0.00498 0.01097 0.01137 1.99658 0.67902 0.75730 0.73077 0.55538 0.46997 0.14407 0.15200 0.39961 0.00291 0.00757 0.00556 0.01264 0.01324 1.99652 0.67205 0.72974 0.75349 0.58590 0.51131 0.23931 0.18981 0.45771 0.00279 0.00265 0.00579 0.01072 0.01219 1.99655 0.67804 0.74121 0.76121 0.55713 0.49445 0.26699 0.19994 0.42653 0.00274 0.00376 0.00622 0.01009 0.01319 1.99653 0.67585 0.75549 0.74246 0.60471 0.45162 0.14714 0.13412 0.43580 0.00321 0.00620 0.00669 0.01056 0.01542 0.53010 0.34122 0.00559 0.00382 0.00302 0.53233 0.34235 0.00640 0.00286 0.00287 0.53206 0.32780 0.00570 0.00368 0.00267 1.99730 0.75213 0.79583 0.80435 0.93807 0.86765 0.35516 0.37538 0.62889 0.00334 0.00671 0.00824 0.01260 0.01413 0.52871 0.33190 0.00351 0.00615 0.00299 1.99597 0.54944 0.61176 0.63498 0.15394 0.33394 0.11052 0.14459 0.11880 0.00446 0.00697 0.00756 0.01522 0.01800 1.99625 0.65744 0.63681 0.73117 0.73723 0.55805 0.19007 0.32701 0.34202 0.00607 0.01233 0.00768 0.00977 0.00880 0.52865 0.31201 0.00255 0.00234 0.00593 0.52744 0.31367 0.00330 0.00434 0.00368 0.52840 0.31569 0.00156 0.00586 0.00371 1.99667 0.64189 0.74452 0.69702 0.68269 0.63868 0.38455 0.36013 0.35764 0.00313 0.00431 0.00605 0.00457 0.00388 0.51377 0.33996 0.00450 0.00254 0.00543 0.52027 0.34472 0.00332 0.00485 0.00392 0.52018 0.34353 0.00337 0.00555 0.00302 1.99662 0.64311 0.70307 0.73813 0.68388 0.63509 0.34716 0.38788 0.36073 0.00373 0.00466 0.00486 0.00508 0.00368 0.51483 0.33945 0.00249 0.00420 0.00567 0.52337 0.34797 0.00612 0.00287 0.00293 0.51691 0.34579 0.00393 0.00439 0.00388 1.99645 0.64960 0.71832 0.69156 0.71320 0.61100 0.36762 0.28039 0.36442 0.00591 0.00665 0.00535 0.00642 0.00681 0.52356 0.32314 0.00325 0.00254 0.00554 0.52664 0.33283 0.00576 0.00313 0.00236 0.52356 0.32331 0.00378 0.00256 0.00500</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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.217417 -0.224863 0.281311 -0.174246 0.073379 -0.169964 -0.158043 0.014204 0.116252 0.113190 0.128099 -0.559785 0.126736 0.293862 -0.220673 0.148519 0.147579 0.144781 -0.525723 0.133801 0.122929 0.124355 -0.517673 0.133365 0.116743 0.125096 -0.423691 0.141969 0.129270 0.141801</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="14">1 2 3 4 5 6 7 8 12 14 15 19 23 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">C C C C C C C C N B C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.217417 -0.098126 0.281311 -0.057994 0.073379 -0.056773 -0.029944 0.014204 -0.559785 0.293862 0.220207 -0.144637 -0.142469 -0.010650</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">205.155 -48.460 234.729 -4.607 1.374 82.155</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">193.820 -24.879 200.565 -5.494 1.078 92.662</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0004 0.0007 0.0011 3.6564 6.0773 8.2121 44.9447 63.7792 72.5380</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">6 6 6 6 6 6 6 6 1 1 1 7 1 5 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">6 6 6 6 6 6 6 6 1 1 1 7 1 5 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
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                             dictRef="cc:molmass">185.13758</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">-0.53883 0.84213 0.02186 0.84234 0.53894 6.6E-4 0.01123 -0.01877 0.99976</matrix>
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                            dictRef="cc:rotconst"
                            size="3">1.64890 0.39628 0.32388</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.256260</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.215085</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-546.136424</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-546.121994</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-546.121050</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-546.177599</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">54.513</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">119.018</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.554</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.696</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">168.083</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.933</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.910</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.766</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.473</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.869</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.346</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.121</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.633</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.585</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.366</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.274</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.720</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.210</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.505</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.025</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.454</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.936</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.797</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.837</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.817</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.340</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.768</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.877</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.202</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.606</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.965</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.439</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.991</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.418</scalar>
                        </list>
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                     <list cmlx:templateRef="totalbot">
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-227.799834</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.939179</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">43.609070</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.465382e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.667809</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">10.748028</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.990138e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.995696</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.410770</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.188657e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.275674</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.450273</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8588</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8315 4.1475 -4.9790 -0.7670 -1.5912 -0.5038</array>
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               </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">-546.3926846</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.664E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.327E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2562602</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2706902</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-546.1219944</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-546.1210503</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-546.1775995</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.6182013,3.0835375,-3.7017388,-0.5702224,-1.1829985,-0.3745411</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16B1N1)]</scalar>
                  <array dataType="xsd:double"
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                         size="3"
                         units="nonsi:debye">0.6308633 0.3635951 -0.0680905</array>
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                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">205.1553514|-48.4599456|234.7289563|-4.6072365|1.3744692|82.1553323</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.11138856"
                        y3="-1.23847697"
                        z3="-0.21277584">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000708 -0.000001588 0.000001731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000672 -0.000000421 -0.000000727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000757 -0.000001835 -0.000001949</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        id="a2"
                        x3="-2.49318388"
                        y3="-1.2678519"
                        z3="-0.12690006"/>
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                        id="a3"
                        x3="-1.83601508"
                        y3="0.90267839"
                        z3="-0.15685845"/>
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                        id="a4"
                        x3="-1.94497973"
                        y3="2.30397126"
                        z3="-0.14836103"/>
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                        id="a5"
                        x3="-3.20588615"
                        y3="2.86680024"
                        z3="-0.05940929"/>
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                        id="a6"
                        x3="-4.35131952"
                        y3="2.03226019"
                        z3="0.02036832"/>
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                        id="a7"
                        x3="-4.24971584"
                        y3="0.65831829"
                        z3="0.01275586"/>
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                        id="a8"
                        x3="-2.97510528"
                        y3="0.0684874"
                        z3="-0.07821659"/>
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                        id="a9"
                        x3="-1.06574804"
                        y3="2.93981087"
                        z3="-0.1959566"/>
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                        id="a10"
                        x3="-5.32988675"
                        y3="2.49979303"
                        z3="0.0906912"/>
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                        id="a11"
                        x3="-5.13838848"
                        y3="0.03705049"
                        z3="0.07499606"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.72464662"
                        y3="0.10744883"
                        z3="-0.23756536"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.09235316"
                        y3="-2.16640633"
                        z3="-0.08154835"/>
                  <atom elementType="B"
                        id="a14"
                        x3="-0.20165932"
                        y3="-2.48949904"
                        z3="-0.11646533"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.61795824"
                        y3="0.62485599"
                        z3="-0.39290577"/>
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                        id="a16"
                        x3="1.0988809"
                        y3="0.80879367"
                        z3="0.57363048"/>
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                        id="a17"
                        x3="1.22398956"
                        y3="-0.0790008"
                        z3="-0.96120429"/>
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                        id="a18"
                        x3="0.58329516"
                        y3="1.56287196"
                        z3="-0.95114427"/>
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                        id="a19"
                        x3="1.34493402"
                        y3="-2.43616642"
                        z3="0.22341012"/>
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                        id="a20"
                        x3="1.90958698"
                        y3="-2.31286729"
                        z3="-0.71298928"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.64249517"
                        y3="-1.61350865"
                        z3="0.87983158"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.69213332"
                        y3="-3.3766144"
                        z3="0.6638916"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.83793712"
                        y3="-3.92253127"
                        z3="-0.32300154"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.85617739"
                        y3="-4.44244575"
                        z3="0.64516025"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.84814257"
                        y3="-3.94495962"
                        z3="-0.73854871"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.18783242"
                        y3="-4.53078509"
                        z3="-0.96451472"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.38477416"
                        y3="4.36412823"
                        z3="-0.03945113"/>
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                        id="a28"
                        x3="-3.88024899"
                        y3="4.68870693"
                        z3="0.8817417"/>
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                        id="a29"
                        x3="-2.42592813"
                        y3="4.88419448"
                        z3="-0.10764277"/>
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                        id="a30"
                        x3="-4.00906742"
                        y3="4.69583957"
                        z3="-0.87593299"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.94609999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H16BN/c1-9-5-6-10-8-12(13(2)3)14(4)11(10)7-9/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;/rC:-1.1114,-1.2385,-.2128;-2.4932,-1.2679,-.1269;-1.836,.9027,-.1569;-1.945,2.304,-.1484;-3.2059,2.8668,-.0594;-4.3513,2.0323,.0204;-4.2497,.6583,.0128;-2.9751,.0685,-.0782;-1.0657,2.9398,-.196;-5.3299,2.4998,.0907;-5.1384,.0371,.075;-.7246,.1074,-.2376;-3.0924,-2.1664,-.0815;-.2017,-2.4895,-.1165;.618,.6249,-.3929;1.0989,.8088,.5736;1.224,-.079,-.9612;.5833,1.5629,-.9511;1.3449,-2.4362,.2234;1.9096,-2.3129,-.713;1.6425,-1.6135,.8798;1.6921,-3.3766,.6639;-.8379,-3.9225,-.323;-.8562,-4.4424,.6452;-1.8481,-3.945,-.7385;-.1878,-4.5308,-.9645;-3.3848,4.3641,-.0395;-3.8802,4.6887,.8817;-2.4259,4.8842,-.1076;-4.0091,4.6958,-.8759;</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-IRENE3001</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Me_Me</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">WB97XD/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(Solvent=toluene,PCM)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">OptCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCFCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt=(MaxStep=4,ReadFC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(Regular,Orbitals=20,CHelpG)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=Check</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.111389"
                        y3="-1.238477"
                        z3="-0.212776">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.493184"
                        y3="-1.267852"
                        z3="-0.1269">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.836015"
                        y3="0.902678"
                        z3="-0.156858">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.94498"
                        y3="2.303971"
                        z3="-0.148361">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.205886"
                        y3="2.8668"
                        z3="-0.059409">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.35132"
                        y3="2.03226"
                        z3="0.020368">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.249716"
                        y3="0.658318"
                        z3="0.012756">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.975105"
                        y3="0.068487"
                        z3="-0.078217">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.065748"
                        y3="2.939811"
                        z3="-0.195957">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-5.329887"
                        y3="2.499793"
                        z3="0.090691">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="-5.138388"
                        y3="0.03705"
                        z3="0.074996">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.724647"
                        y3="0.107449"
                        z3="-0.237565">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.092353"
                        y3="-2.166406"
                        z3="-0.081548">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a14"
                        x3="-0.201659"
                        y3="-2.489499"
                        z3="-0.116465">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="0.617958"
                        y3="0.624856"
                        z3="-0.392906">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="1.098881"
                        y3="0.808794"
                        z3="0.57363">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="1.22399"
                        y3="-0.079001"
                        z3="-0.961204">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="0.583295"
                        y3="1.562872"
                        z3="-0.951144">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="1.344934"
                        y3="-2.436166"
                        z3="0.22341">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="1.909587"
                        y3="-2.312867"
                        z3="-0.712989">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="1.642495"
                        y3="-1.613509"
                        z3="0.879832">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="1.692133"
                        y3="-3.376614"
                        z3="0.663892">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.837937"
                        y3="-3.922531"
                        z3="-0.323002">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.856177"
                        y3="-4.442446"
                        z3="0.64516">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.848143"
                        y3="-3.94496"
                        z3="-0.738549">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.187832"
                        y3="-4.530785"
                        z3="-0.964515">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.384774"
                        y3="4.364128"
                        z3="-0.039451">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.880249"
                        y3="4.688707"
                        z3="0.881742">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.425928"
                        y3="4.884194"
                        z3="-0.107643">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.009067"
                        y3="4.69584"
                        z3="-0.875933">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
               </bondArray>
               <formula concise="C12H16BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.94609999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H16BN/c1-9-5-6-10-8-12(13(2)3)14(4)11(10)7-9/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;/rC:-1.1114,-1.2385,-.2128;-2.4932,-1.2679,-.1269;-1.836,.9027,-.1569;-1.945,2.304,-.1484;-3.2059,2.8668,-.0594;-4.3513,2.0323,.0204;-4.2497,.6583,.0128;-2.9751,.0685,-.0782;-1.0657,2.9398,-.196;-5.3299,2.4998,.0907;-5.1384,.037,.075;-.7246,.1074,-.2376;-3.0924,-2.1664,-.0815;-.2017,-2.4895,-.1165;.618,.6249,-.3929;1.0989,.8088,.5736;1.224,-.079,-.9612;.5833,1.5629,-.9511;1.3449,-2.4362,.2234;1.9096,-2.3129,-.713;1.6425,-1.6135,.8798;1.6921,-3.3766,.6639;-.8379,-3.9225,-.323;-.8562,-4.4424,.6452;-1.8481,-3.945,-.7385;-.1878,-4.5308,-.9645;-3.3848,4.3641,-.0395;-3.8802,4.6887,.8817;-2.4259,4.8842,-.1076;-4.0091,4.6958,-.8759;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=60GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">OldChk=Me_Me_DZ.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Me_Me.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=101/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=6,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=8,20=3,28=1,96=20/1,2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=4,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=4,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=8,19=2,20=3,28=1,96=20/1,2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Me_Me</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "Me_Me.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 180</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="84">0.00037 0.00066 0.00095 0.00221 0.00500 0.00893 0.01117 0.01269 0.01581 0.01601 0.01613 0.01823 0.01933 0.02020 0.02113 0.02532 0.02951 0.03474 0.04185 0.04231 0.04362 0.05261 0.05402 0.05765 0.05971 0.06283 0.06347 0.10076 0.10226 0.10711 0.11005 0.11211 0.11276 0.11354 0.11455 0.11836 0.12324 0.12565 0.13295 0.14569 0.14648 0.14738 0.15990 0.17018 0.17644 0.18092 0.18813 0.19029 0.19560 0.20354 0.21470 0.23514 0.24032 0.25954 0.27143 0.29879 0.31542 0.32483 0.33346 0.33648 0.33779 0.34021 0.34030 0.34394 0.34509 0.34774 0.34996 0.35034 0.35097 0.35449 0.36178 0.36495 0.36614 0.37077 0.37648 0.39186 0.40343 0.41745 0.42465 0.44115 0.49781 0.50630 0.52664 0.53252</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.38511620e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.61452 2.64467 2.92997 2.68471 2.04004 2.65388 2.66780 2.58306 2.61077 2.04975 2.67916 2.84729 2.60002 2.05140 2.65612 2.05006 2.73575 2.98686 2.98102 2.06721 2.05501 2.06126 2.07843 2.06470 2.06751 2.07608 2.06257 2.07250 2.06735 2.06305 2.06736 1.87259 2.17109 2.23225 1.89582 2.18202 2.20513 2.12291 2.26895 1.89132 2.06870 2.11781 2.09658 2.09327 2.11004 2.07987 2.12550 2.06899 2.08869 2.07737 2.10481 2.10100 1.85473 2.34981 2.07861 1.91019 2.21741 2.15451 2.16228 2.07942 2.04108 1.94956 1.91986 1.90878 1.90345 1.89838 1.88247 1.89568 2.00475 1.94784 1.86063 1.85066 1.89607 1.89492 2.02790 1.91887 1.88550 1.83577 1.89106 1.93608 1.94585 1.93543 1.88564 1.87256 1.88561 -0.01528 -3.13549 3.00589 -0.11432 0.01059 -3.08231 -3.00504 0.18524 -2.81171 0.29823 0.18401 -2.98924 0.01421 -3.13674 3.13406 -0.01689 0.00272 3.12983 3.14032 -0.01575 3.13075 -0.00321 -0.00762 -3.14159 -3.13969 -0.04467 -0.00168 3.09334 -0.00158 3.13603 -3.12887 0.00873 0.00103 3.14066 -3.13665 0.00298 -2.09903 0.00332 2.10520 1.03861 3.14096 -1.04035 -0.00150 3.14155 -3.14111 0.00194 -3.12876 0.00254 0.01138 -3.14050 -1.61851 0.49782 2.56225 1.57812 -2.58874 -0.52431 -1.53145 0.54968 2.71768 1.64116 -2.56090 -0.39290 -1.91265 0.21574 2.37092 1.19947 -2.95533 -0.80015</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.61452 2.64467 2.92997 2.68471 2.04004 2.65388 2.66780 2.58306 2.61077 2.04975 2.67916 2.84729 2.60002 2.05140 2.65612 2.05006 2.73575 2.98687 2.98102 2.06721 2.05501 2.06126 2.07843 2.06470 2.06751 2.07607 2.06257 2.07251 2.06735 2.06305 2.06736 1.87259 2.17110 2.23225 1.89582 2.18202 2.20513 2.12291 2.26895 1.89132 2.06870 2.11781 2.09658 2.09327 2.11004 2.07987 2.12550 2.06899 2.08869 2.07737 2.10481 2.10100 1.85473 2.34981 2.07861 1.91019 2.21741 2.15451 2.16228 2.07942 2.04107 1.94956 1.91986 1.90878 1.90346 1.89837 1.88248 1.89569 2.00474 1.94784 1.86063 1.85066 1.89607 1.89495 2.02790 1.91885 1.88551 1.83577 1.89105 1.93608 1.94585 1.93543 1.88564 1.87256 1.88561 -0.01528 -3.13549 3.00592 -0.11429 0.01059 -3.08232 -3.00507 0.18520 -2.81174 0.29822 0.18401 -2.98922 0.01421 -3.13674 3.13406 -0.01689 0.00271 3.12983 3.14032 -0.01574 3.13076 -0.00321 -0.00762 -3.14159 -3.13969 -0.04466 -0.00167 3.09335 -0.00158 3.13604 -3.12888 0.00874 0.00103 3.14066 -3.13665 0.00298 -2.09907 0.00328 2.10516 1.03857 3.14093 -1.04039 -0.00150 3.14155 -3.14111 0.00194 -3.12876 0.00254 0.01138 -3.14050 -1.61849 0.49784 2.56228 1.57813 -2.58873 -0.52429 -1.53138 0.54974 2.71774 1.64120 -2.56086 -0.39286 -1.91287 0.21555 2.37069 1.19927 -2.95550 -0.80035</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">0.000001 0.000000 0.000397 0.000069</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">-1.375205e-10</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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 23 23 23 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 19 23 16 17 18 20 21 22 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3835 1.3995 1.5505 1.4207 1.0795 1.4044 1.4117 1.3669 1.3816 1.0847 1.4178 1.5067 1.3759 1.0856 1.4056 1.0848 1.4477 1.5806 1.5775 1.0939 1.0875 1.0908 1.0999 1.0926 1.0941 1.0986 1.0915 1.0967 1.094 1.0917 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 19 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">107.2914 124.3944 127.8987 108.6222 125.0203 126.3449 121.6337 130.0014 108.3645 118.5279 121.3417 120.1252 119.9354 120.8964 119.1678 121.7824 118.5445 119.673 119.0248 120.597 120.3782 106.2684 134.6341 119.0956 109.4461 127.0481 123.4446 123.8898 119.1418 116.9451 111.7015 109.9997 109.3652 109.0598 108.7689 107.8578 108.6147 114.8638 111.6031 106.6064 106.0347 108.6368 108.5711 116.19 109.9433 108.0311 105.1818 108.3499 110.9293 111.4891 110.8922 108.0392 107.2897 108.0374</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 1 1 1 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">8 13 8 13 3 15 3 15 19 23 19 23 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.8756 -179.6502 172.2247 -6.5499 0.607 -176.6032 -172.1763 10.6135 -161.0992 17.0871 10.5428 -171.2709 0.8144 -179.7219 179.5685 -0.9679 0.1556 179.3261 179.9272 -0.9024 179.379 -0.1842 -0.4366 -179.9998 -179.8912 -2.5596 -0.0961 177.2354 -0.0904 179.6813 -179.2712 0.5004 0.0588 179.9463 -179.7168 0.1707 -120.2656 0.1904 120.6188 59.5078 179.9638 -59.6078 -0.0862 179.9973 -179.9724 0.111 -179.265 0.1458 0.6518 -179.9375 -92.7335 28.523 146.8062 90.4196 -148.3239 -30.0407 -87.7456 31.4944 155.7116 94.0314 -146.7287 -22.5114 -109.5867 12.3609 135.8435 68.7245 -169.3279</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="465">0.000000 1.384773 0.000000 2.261141 2.268032 0.000000 3.639775 3.613711 1.405549 0.000000 4.611263 4.196171 2.396626 1.383681 0.000000 4.609689 3.790131 2.762991 2.427502 1.419450 0.000000 3.673935 2.610563 2.431961 2.836537 2.443805 1.377715 0.000000 2.280286 1.421415 1.414067 2.462411 2.807876 2.400018 1.407412 0.000000 4.178571 4.443734 2.178244 1.086097 2.145732 3.415468 3.922553 3.450218 0.000000 5.644686 4.721163 3.849571 3.398983 2.160695 1.086796 2.136322 3.388919 4.296354 0.000000 4.233971 2.956457 3.421803 3.922586 3.429302 2.145536 1.086088 2.168930 5.008576 2.470226 0.000000 1.400607 2.243083 1.368957 2.514335 3.715146 4.113901 3.576623 2.256430 2.853131 5.199933 4.425355 0.000000 2.191459 1.080954 3.317128 4.615756 5.034536 4.384539 3.054088 2.237970 5.494877 5.177803 3.010978 3.286456 0.000000 1.549819 2.596847 3.765583 5.100739 6.141545 6.138787 5.129543 3.773163 5.498216 7.157839 5.549000 2.651852 2.908903 0.000000 2.548548 3.651343 2.480905 3.073741 4.445146 5.181245 4.884663 3.649477 2.869263 6.255087 5.805168 1.447214 4.653440 3.232244 0.000000 3.113686 4.207865 3.025895 3.467263 4.813227 5.613168 5.380029 4.191697 3.133547 6.664965 6.304582 2.115461 5.181459 3.611976 1.095131 0.000000 2.712659 3.990841 3.312747 4.047423 5.395811 6.041935 5.608359 4.293462 3.865453 7.121092 6.447250 2.087007 4.874615 2.925160 1.088876 1.777512 0.000000 3.356292 4.261115 2.630553 2.754245 4.105279 5.051196 5.010521 3.956943 2.277194 6.076920 6.009888 2.082826 5.307928 4.211241 1.092111 1.777470 1.762480 0.000000 2.767352 4.027260 4.627194 5.781925 6.993669 7.242608 6.396899 5.002700 5.906639 8.302683 6.940627 3.311441 4.455927 1.584396 3.205963 3.273066 2.640865 4.236978 0.000000 3.245123 4.562888 4.967751 6.040835 7.309185 7.656167 6.876893 5.471198 6.058925 8.730268 7.471077 3.608759 5.043766 2.201000 3.225054 3.472377 2.349854 4.103306 1.100400 0.000000 2.986355 4.270460 4.416555 5.410527 6.667994 7.067964 6.374258 5.006915 5.405980 8.133640 7.025133 3.132672 4.862997 2.271755 2.771247 2.501364 2.432956 3.816251 1.093708 1.759977 0.000000 3.633168 4.752800 5.606586 6.793924 7.968311 8.135931 7.211812 5.848296 6.945680 9.174393 7.658716 4.334991 4.991152 2.232125 4.275797 4.228207 3.705988 5.313792 1.094995 1.753467 1.776974 0.000000 2.700199 3.134585 4.930153 6.326561 7.195254 6.922521 5.721639 4.533833 6.867298 7.848248 5.859230 4.032477 2.867868 1.581483 4.775275 5.190438 4.408126 5.701238 2.696808 3.208114 3.595961 2.770061 0.000000 3.326650 3.654301 5.493056 6.879630 7.709904 7.384321 6.159045 5.036035 7.432975 8.277451 6.223207 4.636598 3.272452 2.196012 5.378495 5.603828 5.093835 6.378410 3.007976 3.745548 3.781709 2.762288 1.099082 0.000000 2.853821 2.820833 4.882428 6.277486 6.978880 6.524493 5.246159 4.220645 6.950296 7.371907 5.229147 4.235002 2.267810 2.283913 5.204261 5.744992 4.942996 6.024392 3.660268 4.096939 4.498819 3.850118 1.092565 1.773736 0.000000 3.501051 4.082031 5.735097 7.104053 8.040655 7.834423 6.661888 5.450479 7.561165 8.774008 6.815696 4.725446 3.847877 2.210481 5.249445 5.703738 4.670293 6.142269 2.854464 3.062939 3.906688 2.741913 1.097337 1.745148 1.775072 0.000000 6.048761 5.702787 3.793952 2.515773 1.508108 2.524955 3.805769 4.315305 2.725996 2.697433 4.670317 5.023430 6.537214 7.557140 5.488985 5.754949 6.467745 4.942044 8.287535 8.547876 7.864519 9.283791 8.673840 9.187940 8.478851 9.497140 0.000000 6.632953 6.198540 4.426239 3.239343 2.158674 2.832063 4.139526 4.804918 3.484464 2.741998 4.885863 5.674381 6.967158 8.127428 6.194633 6.319841 7.223624 5.749221 8.860009 9.224284 8.379656 9.805525 9.211975 9.621794 9.016374 10.101566 1.095191 0.000000 6.263080 6.152444 4.025281 2.624980 2.163456 3.443406 4.604208 4.847009 2.374556 3.762670 5.557482 5.072331 7.082074 7.701870 5.242956 5.431142 6.219628 4.560494 8.241158 8.423825 7.729639 9.262541 8.951341 9.487731 8.870504 9.715202 1.092934 1.769787 0.000000 6.637201 6.198755 4.430270 3.242045 2.158054 2.831104 4.141166 4.808099 3.494157 2.738895 4.887121 5.678755 6.968632 8.167144 6.181876 6.580387 7.084579 5.559760 8.985510 9.174911 8.650477 10.001963 9.199898 9.785842 8.907967 9.987006 1.095206 1.762403 1.769768 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6488965 0.3962848 0.3238828</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.11313"
                                 y3="-1.238193"
                                 z3="-0.21519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.493862"
                                 y3="-1.267391"
                                 z3="-0.13197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.835693"
                                 y3="0.900828"
                                 z3="-0.158409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.944848"
                                 y3="2.300921"
                                 z3="-0.148937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.20328"
                                 y3="2.86404"
                                 z3="-0.059713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.347493"
                                 y3="2.030496"
                                 z3="0.017744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.246471"
                                 y3="0.658374"
                                 z3="0.008167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.973739"
                                 y3="0.068889"
                                 z3="-0.082715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.066543"
                                 y3="2.935628"
                                 z3="-0.196445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-5.325225"
                                 y3="2.496891"
                                 z3="0.08804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-5.13498"
                                 y3="0.038848"
                                 z3="0.06841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.726167"
                                 y3="0.106536"
                                 z3="-0.238792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.093156"
                                 y3="-2.16434"
                                 z3="-0.090258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a14"
                                 x3="-0.203052"
                                 y3="-2.48953"
                                 z3="-0.115804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.617162"
                                 y3="0.625089"
                                 z3="-0.388446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.094002"
                                 y3="0.798774"
                                 z3="0.580633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.223097"
                                 y3="-0.071935"
                                 z3="-0.962539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.582067"
                                 y3="1.567653"
                                 z3="-0.936278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.341035"
                                 y3="-2.43212"
                                 z3="0.216963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.898028"
                                 y3="-2.302025"
                                 z3="-0.722464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.639348"
                                 y3="-1.611012"
                                 z3="0.873128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.694912"
                                 y3="-3.372285"
                                 z3="0.650397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.838882"
                                 y3="-3.919534"
                                 z3="-0.313996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.846018"
                                 y3="-4.436671"
                                 z3="0.655265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.852697"
                                 y3="-3.944223"
                                 z3="-0.717562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.195216"
                                 y3="-4.528874"
                                 z3="-0.959905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.381719"
                                 y3="4.3600"
                                 z3="-0.038035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.878268"
                                 y3="4.681037"
                                 z3="0.8824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.422994"
                                 y3="4.878103"
                                 z3="-0.103356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.00333"
                                 y3="4.690924"
                                 z3="-0.87525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H16BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.94609999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C12H16BN/c1-9-5-6-10-8-12(13(2)3)14(4)11(10)7-9/h5-8H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;/rC:-1.1131,-1.2382,-.2152;-2.4939,-1.2674,-.132;-1.8357,.9008,-.1584;-1.9448,2.3009,-.1489;-3.2033,2.864,-.0597;-4.3475,2.0305,.0177;-4.2465,.6584,.0082;-2.9737,.0689,-.0827;-1.0665,2.9356,-.1964;-5.3252,2.4969,.088;-5.135,.0388,.0684;-.7262,.1065,-.2388;-3.0932,-2.1643,-.0903;-.2031,-2.4895,-.1158;.6172,.6251,-.3884;1.094,.7988,.5806;1.2231,-.0719,-.9625;.5821,1.5677,-.9363;1.341,-2.4321,.217;1.898,-2.302,-.7225;1.6393,-1.611,.8731;1.6949,-3.3723,.6504;-.8389,-3.9195,-.314;-.846,-4.4367,.6553;-1.8527,-3.9442,-.7176;-.1952,-4.5289,-.9599;-3.3817,4.36,-.038;-3.8783,4.681,.8824;-2.423,4.8781,-.1034;-4.0033,4.6909,-.8752;</scalar>
                        </formula>
                     </molecule>
                  </module>
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                  </module>
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                            delimiter="|"
                            dictRef="x:label"
                            size="420">1   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|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   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|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   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|9   H  1S|2S|3S|4S|5PX|5PY|5PZ|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  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|13  H  1S|2S|3S|4S|5PX|5PY|5PZ|14  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|15  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|16  H  1S|2S|3S|4S|5PX|5PY|5PZ|17  H  1S|2S|3S|4S|5PX|5PY|5PZ|18  H  1S|2S|3S|4S|5PX|5PY|5PZ|19  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|20  H  1S|2S|3S|4S|5PX|5PY|5PZ|21  H  1S|2S|3S|4S|5PX|5PY|5PZ|22  H  1S|2S|3S|4S|5PX|5PY|5PZ|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  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  H  1S|2S|3S|4S|5PX|5PY|5PZ|26  H  1S|2S|3S|4S|5PX|5PY|5PZ|27  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|28  H  1S|2S|3S|4S|5PX|5PY|5PZ|29  H  1S|2S|3S|4S|5PX|5PY|5PZ|30  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="420">1.10452 0.88467 0.24021 0.20640 0.17827 0.75306 0.54474 0.49060 0.45411 0.47982 0.16936 0.06600 0.40185 0.04374 0.13248 -0.28779 0.05409 0.00522 0.01032 0.01245 0.02677 0.02032 1.10440 0.88465 0.23425 0.22841 0.17581 0.75160 0.52540 0.51735 0.44327 0.45304 0.16546 0.23534 0.38467 -0.91689 0.14986 -0.07260 0.03995 0.00413 0.00962 0.00692 0.01811 0.01889 1.10442 0.88469 0.21692 0.24054 0.17869 0.75891 0.50414 0.53503 0.46046 0.38014 0.07980 0.06790 0.34099 0.85386 0.12028 0.64951 0.04606 0.00623 0.01704 0.01657 0.02431 0.03287 1.10434 0.88472 0.23286 0.22775 0.18232 0.74783 0.52083 0.51869 0.46013 0.44158 0.24256 0.19096 0.39743 0.28384 0.20591 0.59422 0.03243 0.00401 0.00634 0.00860 0.01772 0.01940 1.10448 0.88486 0.23721 0.22350 0.16617 0.75926 0.53337 0.52359 0.42715 0.40544 0.19996 0.21092 0.35458 -0.36561 -0.13929 0.03067 -0.01324 0.00411 0.01306 0.00981 0.02318 0.02320 1.10438 0.88475 0.22585 0.23665 0.17729 0.74975 0.51539 0.52657 0.44985 0.46423 0.24695 0.15075 0.39031 0.32369 0.12947 -0.25738 0.02500 0.00385 0.00444 0.00978 0.01737 0.02087 1.10443 0.88469 0.22967 0.23890 0.16713 0.75555 0.52332 0.53350 0.42801 0.45369 0.21366 0.16307 0.35805 0.21084 0.02263 -0.10008 0.04382 0.00378 0.00647 0.01056 0.01658 0.02263 1.10431 0.88477 0.23485 0.22906 0.18130 0.75171 0.52642 0.52601 0.46845 0.39265 0.19409 0.20472 0.38485 -0.89998 -0.28585 -0.04187 -0.07179 0.00463 0.01065 0.01153 0.01942 0.02814 0.27140 0.49059 0.07068 -0.01475 0.01110 0.00803 0.00662 0.27215 0.49367 0.04034 -0.02901 0.01242 0.00594 0.00629 0.27138 0.49700 0.03527 -0.03444 0.01135 0.00753 0.00585 1.09527 0.89600 0.24639 0.24944 0.30396 0.84113 0.57317 0.57932 0.67570 0.67665 0.32422 0.34626 0.56921 -0.36179 -0.14669 -0.17481 -0.08747 0.00257 0.00554 0.00671 0.01113 0.01283 0.27095 0.48937 0.05578 -0.04523 0.00720 0.01203 0.00667 1.13273 0.85416 0.20207 0.20881 0.04449 0.65697 0.41874 0.43450 0.12710 0.31136 0.03718 0.06590 0.05444 0.02748 -0.02994 -0.15398 0.00516 0.00747 0.01638 0.01762 0.03565 0.03822 1.10433 0.88494 0.18842 0.22436 0.22636 0.73560 0.46771 0.53015 0.53454 0.48510 0.17338 0.32233 0.35230 0.18501 -0.02126 -0.02542 0.06884 0.00855 0.01773 0.01051 0.01364 0.01232 0.27209 0.47839 0.01780 -0.01858 0.00499 0.00494 0.01127 0.27285 0.47269 0.05884 0.02648 0.00651 0.00853 0.00732 0.27196 0.47956 0.05975 0.00447 0.00336 0.01128 0.00751 1.10422 0.88492 0.22860 0.21380 0.20745 0.72277 0.54183 0.50264 0.49543 0.52976 0.36979 0.37889 0.36845 0.12296 -0.04824 0.01325 0.01448 0.00431 0.00552 0.00808 0.00672 0.00633 0.26374 0.48118 0.04564 0.00678 0.00885 0.00526 0.01049 0.26939 0.47601 0.06353 0.01843 0.00691 0.00945 0.00760 0.26881 0.47874 0.06115 0.00461 0.00693 0.01057 0.00622 1.10422 0.88494 0.21539 0.22660 0.20783 0.72401 0.50662 0.53712 0.49710 0.51604 0.35518 0.37421 0.36516 0.16641 -0.00651 -0.04814 0.01194 0.00505 0.00619 0.00622 0.00763 0.00572 0.26439 0.48382 0.04347 0.01001 0.00523 0.00838 0.01091 0.27052 0.48153 0.07431 0.01410 0.01188 0.00607 0.00619 0.26628 0.48231 0.05962 0.00133 0.00768 0.00887 0.00771 1.10425 0.88502 0.22033 0.20720 0.21815 0.73225 0.51984 0.50763 0.51986 0.48878 0.35449 0.20672 0.34855 0.05525 0.05076 -0.02047 -0.00152 0.00807 0.00874 0.00831 0.00919 0.01012 0.26950 0.48245 0.04009 0.00149 0.00670 0.00535 0.01059 0.27130 0.48538 0.05488 -0.01157 0.01088 0.00659 0.00518 0.26950 0.48242 0.04037 0.00222 0.00762 0.00539 0.00963</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6889 1.0191 -0.1607</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9791</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.9861 -79.4011 -89.0924</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7873 -1.6597 -0.5416</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8404 4.4255 -5.2659 -0.7873 -1.6597 -0.5416</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">406.2415 -7.4977 30.9445 131.6965 -4.4694 12.3187 162.3852 -16.0596 11.0041 1.2783</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3075.1311 -2945.0179 -153.2765 660.9736 -53.9808 613.2341 -23.8649 -40.1033 -7.9347 -972.9244 -621.4569 -530.0087 3.2911 -19.4725 239.4630</array>
                  </list>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">6 6 6 6 6 6 6 6 1 1 1 7 1 5 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001142650 0.001179866 0.000018166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000165738 -0.000285009 0.000019383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052244 -0.000996290 0.000177120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001111191 -0.000065038 0.000020933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000486943 -0.000517495 0.000071846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000761927 -0.000547795 -0.000121936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000713878 0.000480062 0.000048702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000625134 0.001306956 -0.000116306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000813605 -0.000596859 -0.000021106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000765610 -0.000453719 -0.000059897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000655713 0.000583441 -0.000051264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001756886 0.000073917 0.000247510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000553468 0.000775399 -0.000146921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001028765 -0.001779300 0.000258224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001177725 0.000331906 -0.000499383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000612433 -0.000209499 -0.000501070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000516469 0.000614804 0.000429471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000051514 -0.000682017 0.000399926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000987193 0.000184513 0.000134709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000318203 -0.000002858 0.000304390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000194671 -0.000434258 -0.000494482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000260472 0.000426711 -0.000285928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000259084 0.001142667 -0.000156361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026427 0.000242102 -0.000284384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000595844 0.000055515 0.000351557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000221999 0.000228511 0.000269402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135494 0.000439825 -0.000001124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000382452 -0.000471525 -0.000508839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000589141 -0.000557437 0.000042846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000460970 -0.000467095 0.000454815</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.001779300</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000582342</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-546.507373789</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT35546.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-04-19T02:16:48.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.008771 0.638365 -1.519385 -1.324480 0.383623 -0.399784 -0.290926 1.141954 0.156336 0.198202 0.206071 0.355258 0.203222 0.487484 -0.499449 0.229104 0.146783 0.162107 -0.681952 0.178060 0.148678 0.162966 -0.668912 0.173788 0.135403 0.166206 -0.441535 0.183822 0.177366 0.182855</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="45">-10.28807 -10.28499 -10.28032 -10.27781 -10.27769 -10.27740 -10.25126 -10.24686 -6.84266 -1.08887 -0.95465 -0.90680 -0.85221 -0.84836 -0.81089 -0.78712 -0.77258 -0.76792 -0.70473 -0.67664 -0.65215 -0.61237 -0.57392 -0.55856 -0.55708 -0.53621 -0.52492 -0.51294 -0.50762 -0.50272 -0.49075 -0.48043 -0.47887 -0.47624 -0.46447 -0.46178 -0.45749 -0.43899 -0.41607 -0.40880 -0.39905 -0.38953 -0.35972 -0.29512 -0.28031</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="367">0.01046 0.03888 0.04673 0.04910 0.05975 0.06103 0.06368 0.07066 0.07436 0.07907 0.08060 0.08140 0.08514 0.09622 0.09768 0.10241 0.10470 0.11211 0.11516 0.12293 0.12699 0.12876 0.13856 0.14227 0.14567 0.15350 0.15515 0.16280 0.16540 0.16857 0.17150 0.17508 0.17657 0.18188 0.18289 0.18705 0.18852 0.19037 0.19703 0.19816 0.20178 0.20216 0.20722 0.20809 0.21101 0.21372 0.21939 0.22223 0.22596 0.23220 0.23373 0.23677 0.24072 0.24443 0.24738 0.25343 0.25511 0.25816 0.26225 0.26672 0.27051 0.27150 0.28251 0.28690 0.28980 0.29415 0.30103 0.30468 0.30591 0.31334 0.31619 0.31935 0.32221 0.33522 0.33612 0.34055 0.34286 0.35294 0.35679 0.36430 0.36661 0.37470 0.37861 0.38188 0.38466 0.38953 0.39364 0.39838 0.40501 0.41031 0.41613 0.42296 0.43055 0.43622 0.44297 0.45519 0.47339 0.48164 0.48776 0.50480 0.51724 0.52434 0.53059 0.53769 0.55250 0.56112 0.56890 0.57846 0.58125 0.59276 0.60013 0.60911 0.61523 0.63199 0.63653 0.64234 0.64419 0.66038 0.66534 0.67434 0.68234 0.68640 0.69002 0.70173 0.70836 0.71782 0.72712 0.72799 0.73498 0.74473 0.75331 0.75527 0.76091 0.76626 0.77121 0.77472 0.78393 0.79272 0.79520 0.79747 0.80853 0.81484 0.82828 0.82970 0.84235 0.84801 0.85738 0.87249 0.87617 0.88214 0.90059 0.91102 0.92254 0.92971 0.93798 0.95164 0.96293 0.97317 0.99228 1.00629 1.01572 1.02302 1.03486 1.04567 1.05400 1.05631 1.06650 1.07858 1.07941 1.10097 1.11386 1.12072 1.13273 1.14204 1.16648 1.17616 1.18306 1.20161 1.20979 1.21919 1.22842 1.24177 1.25762 1.27446 1.34007 1.35986 1.37561 1.40900 1.42575 1.43364 1.45382 1.46968 1.48722 1.51756 1.53624 1.54694 1.54959 1.55477 1.56868 1.57055 1.57834 1.59917 1.62227 1.62527 1.63872 1.64072 1.64991 1.65848 1.66898 1.68505 1.69215 1.69702 1.70543 1.72241 1.72507 1.73263 1.75226 1.76258 1.76852 1.78524 1.79041 1.80192 1.82326 1.82432 1.83065 1.85225 1.85953 1.87133 1.88077 1.88905 1.90770 1.91595 1.93626 1.94900 1.96739 1.97159 1.97971 2.00064 2.01221 2.03112 2.04194 2.05121 2.08288 2.08986 2.10254 2.11865 2.12583 2.12683 2.15272 2.16128 2.17955 2.18980 2.22678 2.22931 2.25050 2.25740 2.27042 2.28479 2.30087 2.31869 2.35211 2.37436 2.38488 2.40349 2.41889 2.42149 2.44915 2.45537 2.47499 2.53862 2.54527 2.56483 2.57021 2.57710 2.58328 2.59147 2.59873 2.60562 2.61579 2.63516 2.64076 2.65201 2.66364 2.67353 2.68593 2.69102 2.70114 2.71015 2.72795 2.73260 2.74678 2.77097 2.78079 2.79354 2.80212 2.81369 2.82356 2.84372 2.85177 2.85869 2.87624 2.88961 2.90126 2.91092 2.91918 2.92770 2.96774 2.97337 3.01244 3.02999 3.04317 3.07422 3.08526 3.10110 3.11338 3.15267 3.16465 3.19545 3.20200 3.21978 3.22929 3.30158 3.35884 3.43525 3.49027 3.55050 3.56124 3.61845 3.65153 3.72601 3.77143 3.78714 3.80345 3.82608 3.87586 3.88442 3.89927 3.91071 3.94221 3.95026 3.95488 3.96111 4.07325 4.08881 4.10996 4.20106 4.26513 4.31853 4.41022 4.56735 4.95947 5.10725 5.30562 14.80018 23.75378 23.98030 24.06105 24.09487 24.10448 24.13503 24.15017 24.17645 24.20232 24.26324 24.27932 24.33723 35.76319</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">46 47 48 49 50 51 52 53 54 55</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">-0.39905 -0.38953 -0.35972 -0.29512 -0.28031 0.01046 0.03888 0.04673 0.04910 0.05975</array>
                        <matrix cols="10"
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                           <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">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   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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  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">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  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">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <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  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">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <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">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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">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>
                        </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="420">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</array>
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                               delimiter="|"
                               dictRef="x:label"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.004075 0.647711 -1.521508 -1.328946 0.381680 -0.402527 -0.286246 1.142460 0.154332 0.197522 0.205253 0.352862 0.202142 0.487323 -0.498430 0.229156 0.146557 0.162231 -0.679762 0.177747 0.148210 0.162900 -0.667256 0.173203 0.135498 0.166026 -0.435494 0.183601 0.176978 0.182701</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">46 47 48 49 50 51 52 53 54 55</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">-0.399054 -0.389526 -0.359721 -0.295122 -0.280310 0.010463 0.038885 0.046726 0.049098 0.059747</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.404362 1.273168 1.151150 1.267262 1.302328 1.106903 0.139805 0.136071 0.119865 0.135337</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.440073592385D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7093 1.0038 -0.1558</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9884</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.0487 -79.3996 -89.0266</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7637 -1.6403 -0.5187</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7762 4.4254 -5.2016 -0.7637 -1.6403 -0.5187</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">406.5098 -8.0065 31.1659 131.9081 -4.6066 12.3047 162.2580 -16.0163 10.9711 1.2085</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3072.4218 -2939.6812 -152.5156 659.9580 -54.1204 612.5855 -22.9825 -40.9525 -7.6328 -972.1507 -620.1600 -528.5740 3.4480 -19.5002 238.5629</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">-546.5073738</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.867E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.836E-7</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.5771111,3.2901737,-3.8672848,-0.5677643,-1.2195313,-0.3856677</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6724987 0.3949445 -0.0612928</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000000070 0.000000445 0.000000067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000000875 -0.000000359 0.000000347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000000016 0.000000286 -0.000000437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000000676 0.000000347 0.000000207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000000484 0.000000093 0.000000535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000000207 0.000000218 0.000000724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">0.000000103 0.000000414 0.000000573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000000252 0.000000187 0.000000449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000000154 -0.000000168 -0.000000254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000000233 0.000000542 0.000000916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000000052 0.000000388 0.000000899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">0.000000324 -0.000000379 0.000000172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.72" size="3">-0.000000444 0.000000455 0.000000527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">-0.000000174 -0.000000349 -0.000001313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.74" size="3">0.000000217 -0.000000495 -0.000000517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">0.000000105 0.000000225 -0.000000776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.76" size="3">-0.000000341 -0.000000581 -0.000000744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.77" size="3">0.000000024 0.000000231 -0.000000211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.78" size="3">-0.000000077 -0.000000291 -0.000000610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.79" size="3">-0.000000473 -0.000000307 -0.000000752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.80" size="3">0.000000169 -0.000000606 -0.000000707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.81" size="3">-0.000000295 -0.000000345 -0.000000736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.82" size="3">-0.000000421 -0.000000568 0.000001053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.83" size="3">-0.000000512 -0.000000347 -0.000000516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.84" size="3">-0.000000225 0.000000111 0.000000169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.85" size="3">-0.000000808 -0.000000341 -0.000000839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.86" size="3">0.000000533 0.000000261 0.000000381</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="-1.94484786"
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                        z3="-0.14893652"/>
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                        x3="-3.20328011"
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                        z3="-0.05971275"/>
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                        z3="0.01774395"/>
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                        x3="-4.24647143"
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                        z3="0.00816674"/>
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                        x3="-2.97373925"
                        y3="0.06888898"
                        z3="-0.08271542"/>
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                        x3="-5.32522484"
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                        x3="-0.72616682"
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                        z3="-0.23879176"/>
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                        x3="-3.09315557"
                        y3="-2.16434017"
                        z3="-0.09025771"/>
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                        x3="-0.2030521"
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                        z3="-0.11580364"/>
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                        z3="-0.38844562"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.09400178"
                        y3="0.79877363"
                        z3="0.58063333"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.22309653"
                        y3="-0.07193519"
                        z3="-0.9625385"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.58206728"
                        y3="1.56765294"
                        z3="-0.93627818"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.34103513"
                        y3="-2.43211999"
                        z3="0.21696255"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.89802825"
                        y3="-2.30202513"
                        z3="-0.72246409"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.63934751"
                        y3="-1.61101204"
                        z3="0.87312808"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.69491248"
                        y3="-3.37228471"
                        z3="0.65039742"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.83888244"
                        y3="-3.91953449"
                        z3="-0.31399613"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.84601775"
                        y3="-4.43667137"
                        z3="0.6552652"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.85269651"
                        y3="-3.94422297"
                        z3="-0.7175621"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.19521572"
                        y3="-4.52887366"
                        z3="-0.95990482"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.38171862"
                        y3="4.35999988"
                        z3="-0.03803512"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.87826753"
                        y3="4.68103713"
                        z3="0.88239997"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.42299359"
                        y3="4.8781034"
                        z3="-0.10335574"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.00333042"
                        y3="4.69092438"
                        z3="-0.87524983"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.94609999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H16BN/c1-9-5-6-10-8-12(13(2)3)14(4)11(10)7-9/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;/rC:-1.1131,-1.2382,-.2152;-2.4939,-1.2674,-.132;-1.8357,.9008,-.1584;-1.9448,2.3009,-.1489;-3.2033,2.864,-.0597;-4.3475,2.0305,.0177;-4.2465,.6584,.0082;-2.9737,.0689,-.0827;-1.0665,2.9356,-.1964;-5.3252,2.4969,.088;-5.135,.0388,.0684;-.7262,.1065,-.2388;-3.0932,-2.1643,-.0903;-.2031,-2.4895,-.1158;.6172,.6251,-.3884;1.094,.7988,.5806;1.2231,-.0719,-.9625;.5821,1.5677,-.9363;1.341,-2.4321,.217;1.898,-2.302,-.7225;1.6393,-1.611,.8731;1.6949,-3.3723,.6504;-.8389,-3.9195,-.314;-.846,-4.4367,.6553;-1.8527,-3.9442,-.7176;-.1952,-4.5289,-.9599;-3.3817,4.36,-.038;-3.8783,4.681,.8824;-2.423,4.8781,-.1034;-4.0033,4.6909,-.8752;</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-IRENE3001</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ZOUBRITL</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Me_Me</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="C"
                        id="a1"
                        x3="-1.11313"
                        y3="-1.238193"
                        z3="-0.21519">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.493862"
                        y3="-1.267391"
                        z3="-0.13197">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.835693"
                        y3="0.900828"
                        z3="-0.158409">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.944848"
                        y3="2.300921"
                        z3="-0.148937">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.20328"
                        y3="2.86404"
                        z3="-0.059713">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.347493"
                        y3="2.030496"
                        z3="0.017744">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.246471"
                        y3="0.658374"
                        z3="0.008167">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.973739"
                        y3="0.068889"
                        z3="-0.082715">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.066543"
                        y3="2.935628"
                        z3="-0.196445">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-5.325225"
                        y3="2.496891"
                        z3="0.08804">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="-5.13498"
                        y3="0.038848"
                        z3="0.06841">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.726167"
                        y3="0.106536"
                        z3="-0.238792">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.093156"
                        y3="-2.16434"
                        z3="-0.090258">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a14"
                        x3="-0.203052"
                        y3="-2.48953"
                        z3="-0.115804">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="0.617162"
                        y3="0.625089"
                        z3="-0.388446">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="1.094002"
                        y3="0.798774"
                        z3="0.580633">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="1.223097"
                        y3="-0.071935"
                        z3="-0.962539">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="0.582067"
                        y3="1.567653"
                        z3="-0.936278">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="1.341035"
                        y3="-2.43212"
                        z3="0.216963">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="1.898028"
                        y3="-2.302025"
                        z3="-0.722464">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="1.639348"
                        y3="-1.611012"
                        z3="0.873128">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="1.694912"
                        y3="-3.372285"
                        z3="0.650397">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.838882"
                        y3="-3.919534"
                        z3="-0.313996">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.846018"
                        y3="-4.436671"
                        z3="0.655265">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.852697"
                        y3="-3.944223"
                        z3="-0.717562">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.195216"
                        y3="-4.528874"
                        z3="-0.959905">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.381719"
                        y3="4.3600"
                        z3="-0.038035">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.878268"
                        y3="4.681037"
                        z3="0.8824">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.422994"
                        y3="4.878103"
                        z3="-0.103356">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.00333"
                        y3="4.690924"
                        z3="-0.87525">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
               </bondArray>
               <formula concise="C12H16BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.94609999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H16BN/c1-9-5-6-10-8-12(13(2)3)14(4)11(10)7-9/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;/rC:-1.1131,-1.2382,-.2152;-2.4939,-1.2674,-.132;-1.8357,.9008,-.1584;-1.9448,2.3009,-.1489;-3.2033,2.864,-.0597;-4.3475,2.0305,.0177;-4.2465,.6584,.0082;-2.9737,.0689,-.0827;-1.0665,2.9356,-.1964;-5.3252,2.4969,.088;-5.135,.0388,.0684;-.7262,.1065,-.2388;-3.0932,-2.1643,-.0903;-.2031,-2.4895,-.1158;.6172,.6251,-.3884;1.094,.7988,.5806;1.2231,-.0719,-.9625;.5821,1.5677,-.9363;1.341,-2.4321,.217;1.898,-2.302,-.7225;1.6393,-1.611,.8731;1.6949,-3.3723,.6504;-.8389,-3.9195,-.314;-.846,-4.4367,.6553;-1.8527,-3.9442,-.7176;-.1952,-4.5289,-.9599;-3.3817,4.36,-.038;-3.8783,4.681,.8824;-2.423,4.8781,-.1034;-4.0033,4.6909,-.8752;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Me_Me</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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 23 23 23 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 19 23 16 17 18 20 21 22 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3835 1.3995 1.5505 1.4207 1.0795 1.4044 1.4117 1.3669 1.3816 1.0847 1.4178 1.5067 1.3759 1.0856 1.4056 1.0848 1.4477 1.5806 1.5775 1.0939 1.0875 1.0908 1.0999 1.0926 1.0941 1.0986 1.0915 1.0967 1.094 1.0917 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 19 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">107.2914 124.3944 127.8987 108.6222 125.0203 126.3449 121.6337 130.0014 108.3645 118.5279 121.3417 120.1252 119.9354 120.8964 119.1678 121.7824 118.5445 119.673 119.0248 120.597 120.3782 106.2684 134.6341 119.0956 109.4461 127.0481 123.4446 123.8898 119.1418 116.9451 111.7015 109.9997 109.3652 109.0598 108.7689 107.8578 108.6147 114.8638 111.6031 106.6064 106.0347 108.6368 108.5711 116.19 109.9433 108.0311 105.1818 108.3499 110.9293 111.4891 110.8922 108.0392 107.2897 108.0374</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 1 1 1 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">8 13 8 13 3 15 3 15 19 23 19 23 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-0.8756 -179.6502 172.2247 -6.5499 0.607 -176.6032 -172.1763 10.6135 -161.0992 17.0871 10.5428 -171.2709 0.8144 -179.7219 179.5685 -0.9679 0.1556 179.3261 179.9272 -0.9024 179.379 -0.1842 -0.4366 -179.9998 -179.8912 -2.5596 -0.0961 177.2354 -0.0904 179.6813 -179.2712 0.5004 0.0588 179.9463 -179.7168 0.1707 -120.2656 0.1904 120.6188 59.5078 179.9638 -59.6078 -0.0862 179.9973 -179.9724 0.111 -179.265 0.1458 0.6518 -179.9375 -92.7335 28.523 146.8062 90.4196 -148.3239 -30.0407 -87.7456 31.4944 155.7116 94.0314 -146.7287 -22.5114 -109.5867 12.3609 135.8435 68.7245 -169.3279 -45.8453</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="84">0.00045 0.00072 0.00091 0.00235 0.00487 0.00892 0.01076 0.01270 0.01551 0.01572 0.01620 0.01801 0.01906 0.01986 0.02098 0.02531 0.02959 0.03404 0.04105 0.04181 0.04294 0.05203 0.05329 0.05644 0.05845 0.06184 0.06228 0.09887 0.10011 0.10479 0.10766 0.10983 0.11129 0.11299 0.11497 0.11713 0.12126 0.12368 0.13106 0.14448 0.14518 0.14600 0.15861 0.16850 0.17561 0.17937 0.18739 0.19090 0.19563 0.20092 0.21298 0.23276 0.23878 0.25728 0.26752 0.30024 0.30895 0.32110 0.32853 0.33083 0.33326 0.33526 0.33540 0.33826 0.34037 0.34276 0.34560 0.34614 0.34674 0.34981 0.35656 0.35997 0.36150 0.36583 0.37115 0.38531 0.39671 0.40975 0.41704 0.43382 0.48761 0.49858 0.52199 0.53035</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 80.39 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00006530 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.61452 2.64467 2.92997 2.68471 2.04004 2.65388 2.66780 2.58306 2.61077 2.04975 2.67916 2.84729 2.60002 2.05140 2.65612 2.05006 2.73575 2.98686 2.98102 2.06721 2.05501 2.06126 2.07843 2.06470 2.06751 2.07608 2.06257 2.07250 2.06735 2.06305 2.06736 1.87259 2.17109 2.23225 1.89582 2.18202 2.20513 2.12291 2.26895 1.89132 2.06870 2.11781 2.09658 2.09327 2.11004 2.07987 2.12550 2.06899 2.08869 2.07737 2.10481 2.10100 1.85473 2.34981 2.07861 1.91019 2.21741 2.15451 2.16228 2.07942 2.04108 1.94956 1.91986 1.90878 1.90345 1.89838 1.88247 1.89568 2.00475 1.94784 1.86063 1.85066 1.89607 1.89492 2.02790 1.91887 1.88550 1.83577 1.89106 1.93608 1.94585 1.93543 1.88564 1.87256 1.88561 -0.01528 -3.13549 3.00589 -0.11432 0.01059 -3.08231 -3.00504 0.18524 -2.81171 0.29823 0.18401 -2.98924 0.01421 -3.13674 3.13406 -0.01689 0.00272 3.12983 3.14032 -0.01575 3.13075 -0.00321 -0.00762 -3.14159 -3.13969 -0.04467 -0.00168 3.09334 -0.00158 3.13603 -3.12887 0.00873 0.00103 3.14066 -3.13665 0.00298 -2.09903 0.00332 2.10520 1.03861 3.14096 -1.04035 -0.00150 3.14155 -3.14111 0.00194 -3.12876 0.00254 0.01138 -3.14050 -1.61851 0.49782 2.56225 1.57812 -2.58874 -0.52431 -1.53145 0.54968 2.71768 1.64116 -2.56090 -0.39290 -1.91265 0.21574 2.37092 1.19947 -2.95533 -0.80015</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">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 0.00000 -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 -0.00000 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 -0.00000 -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 -0.00000 -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 -0.00000 0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">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 0.00000 -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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 -0.00021 -0.00018 -0.00021 -0.00019 -0.00016 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">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 0.00000 -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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 -0.00021 -0.00018 -0.00021 -0.00019 -0.00016 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.61453 2.64467 2.92997 2.68471 2.04004 2.65388 2.66780 2.58306 2.61077 2.04975 2.67916 2.84729 2.60002 2.05140 2.65612 2.05006 2.73575 2.98687 2.98102 2.06721 2.05501 2.06126 2.07843 2.06470 2.06751 2.07607 2.06257 2.07251 2.06735 2.06305 2.06737 1.87259 2.17110 2.23225 1.89582 2.18202 2.20513 2.12291 2.26895 1.89132 2.06870 2.11781 2.09658 2.09327 2.11004 2.07987 2.12550 2.06899 2.08869 2.07737 2.10481 2.10100 1.85473 2.34981 2.07861 1.91019 2.21741 2.15451 2.16228 2.07942 2.04107 1.94956 1.91986 1.90878 1.90346 1.89837 1.88248 1.89569 2.00474 1.94784 1.86063 1.85066 1.89607 1.89495 2.02790 1.91885 1.88551 1.83577 1.89105 1.93608 1.94585 1.93543 1.88564 1.87256 1.88561 -0.01528 -3.13549 3.00592 -0.11429 0.01059 -3.08232 -3.00507 0.18520 -2.81174 0.29822 0.18401 -2.98922 0.01421 -3.13674 3.13406 -0.01689 0.00271 3.12983 3.14032 -0.01574 3.13076 -0.00321 -0.00762 -3.14159 -3.13969 -0.04466 -0.00167 3.09335 -0.00158 3.13604 -3.12888 0.00874 0.00103 3.14066 -3.13665 0.00298 -2.09906 0.00329 2.10516 1.03858 3.14093 -1.04038 -0.00150 3.14155 -3.14111 0.00194 -3.12876 0.00254 0.01138 -3.14050 -1.61849 0.49784 2.56228 1.57813 -2.58873 -0.52429 -1.53139 0.54974 2.71773 1.64120 -2.56086 -0.39287 -1.91286 0.21556 2.37070 1.19927 -2.95549 -0.80035</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">0.000001 0.000000 0.000376 0.000065</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">-1.309375e-10</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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 23 23 23 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 19 23 16 17 18 20 21 22 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3835 1.3995 1.5505 1.4207 1.0795 1.4044 1.4117 1.3669 1.3816 1.0847 1.4178 1.5067 1.3759 1.0856 1.4056 1.0848 1.4477 1.5806 1.5775 1.0939 1.0875 1.0908 1.0999 1.0926 1.0941 1.0986 1.0915 1.0967 1.094 1.0917 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 19 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">107.2914 124.3944 127.8987 108.6222 125.0203 126.3449 121.6337 130.0014 108.3645 118.5279 121.3417 120.1252 119.9354 120.8964 119.1678 121.7824 118.5445 119.673 119.0248 120.597 120.3782 106.2684 134.6341 119.0956 109.4461 127.0481 123.4446 123.8898 119.1418 116.9451 111.7015 109.9997 109.3652 109.0598 108.7689 107.8578 108.6147 114.8638 111.6031 106.6064 106.0347 108.6368 108.5711 116.19 109.9433 108.0311 105.1818 108.3499 110.9293 111.4891 110.8922 108.0392 107.2897 108.0374</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 1 1 1 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">8 13 8 13 3 15 3 15 19 23 19 23 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.8756 -179.6502 172.2247 -6.5499 0.607 -176.6032 -172.1763 10.6135 -161.0992 17.0871 10.5428 -171.2709 0.8144 -179.7219 179.5685 -0.9679 0.1556 179.3261 179.9272 -0.9024 179.379 -0.1842 -0.4366 -179.9998 -179.8912 -2.5596 -0.0961 177.2354 -0.0904 179.6813 -179.2712 0.5004 0.0588 179.9463 -179.7168 0.1707 -120.2656 0.1904 120.6188 59.5078 179.9638 -59.6078 -0.0862 179.9973 -179.9724 0.111 -179.265 0.1458 0.6518 -179.9375 -92.7335 28.523 146.8062 90.4196 -148.3239 -30.0407 -87.7456 31.4944 155.7116 94.0314 -146.7287 -22.5114 -109.5867 12.3609 135.8435 68.7245 -169.3279</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="465">0.000000 1.383546 0.000000 2.258481 2.266067 0.000000 3.636135 3.610340 1.404374 0.000000 4.606649 4.192519 2.394626 1.381563 0.000000 4.604313 3.786083 2.759768 2.423554 1.417751 0.000000 3.669426 2.607652 2.428659 2.831980 2.440864 1.375869 0.000000 2.277692 1.420687 1.411737 2.458652 2.804654 2.396914 1.405560 0.000000 4.174124 4.439230 2.175650 1.084679 2.142304 3.410245 3.916592 3.445073 0.000000 5.637779 4.715384 3.845125 3.394335 2.158536 1.085553 2.133128 3.384352 4.290663 0.000000 4.229249 2.953290 3.417565 3.916779 3.424849 2.142281 1.084846 2.166727 5.001367 2.465473 0.000000 1.399498 2.241390 1.366898 2.511689 3.711063 4.108703 3.571842 2.253300 2.849809 5.193453 4.420022 0.000000 2.189488 1.079542 3.313776 4.610923 5.029678 4.379689 3.050826 2.236432 5.488908 5.171170 3.008033 3.283531 0.000000 1.550472 2.596477 3.763225 5.097389 6.137200 6.133911 5.125808 3.771380 5.494039 7.151406 5.545318 2.651100 2.908453 0.000000 2.548675 3.650442 2.479001 3.070777 4.440354 5.175708 4.879891 3.646560 2.865365 6.248411 5.799960 1.447696 4.651482 3.232327 0.000000 3.107089 4.201143 3.023196 3.467467 4.810613 5.607482 5.372903 4.185604 3.136551 6.658282 6.296037 2.112739 5.173241 3.602820 1.093918 0.000000 2.715997 3.991834 3.308940 4.040825 5.387750 6.034289 5.602838 4.290379 3.856785 7.112179 6.442070 2.086933 4.875353 2.931830 1.087466 1.776564 0.000000 3.356551 4.259780 2.625891 2.746432 4.096076 5.042315 5.003354 3.952040 2.266413 6.067027 6.002606 2.081544 5.305731 4.213113 1.090770 1.776027 1.760641 0.000000 2.763176 4.023031 4.619637 5.773438 6.984029 7.232841 6.388660 4.996212 5.897462 8.291610 6.933003 3.305421 4.452880 1.580580 3.199537 3.260668 2.641137 4.231333 0.000000 3.233595 4.550588 4.951475 6.023599 7.290460 7.637093 6.859494 5.455697 6.041390 8.709874 7.454420 3.594649 5.032947 2.194934 3.212504 3.458247 2.342321 4.092906 1.099858 0.000000 2.983213 4.267519 4.410138 5.403174 6.659378 7.059357 6.367192 5.001627 5.397941 8.123823 7.018627 3.127618 4.861159 2.268086 2.763436 2.487976 2.431398 3.807322 1.092594 1.757933 0.000000 3.631623 4.752737 5.601682 6.787640 7.961676 8.130249 7.208239 5.845976 6.937762 9.167650 7.656499 4.330644 4.993325 2.229033 4.268458 4.214699 3.703577 5.306501 1.094077 1.752558 1.776169 0.000000 2.697140 3.131446 4.924808 6.320164 7.188318 6.915437 5.716004 4.529749 6.859949 7.839606 5.854185 4.028350 2.865748 1.577490 4.772757 5.176759 4.413206 5.702242 2.691906 3.205287 3.588894 2.765801 0.000000 3.325553 3.657795 5.489119 6.873814 7.705080 7.381803 6.159652 5.037052 7.424611 8.274015 6.226546 4.631893 3.281604 2.190733 5.371372 5.583828 5.094060 6.373723 2.998922 3.739604 3.769464 2.754863 1.098612 0.000000 2.849900 2.814150 4.877239 6.271654 6.972036 6.516284 5.238391 4.214835 6.944203 7.361752 5.220727 4.231659 2.258369 2.280257 5.204529 5.732744 4.951275 6.029651 3.655094 4.094481 4.490940 3.844991 1.091464 1.772163 0.000000 3.496533 4.075110 5.728457 7.096829 8.032058 7.824483 6.652622 5.443260 7.553865 8.762223 6.806085 4.721116 3.839969 2.207145 5.248795 5.693783 4.677170 6.145923 2.853324 3.065437 3.903786 2.739225 1.096722 1.743794 1.774201 0.000000 6.042983 5.697775 3.790852 2.513305 1.506721 2.522383 3.801574 4.310693 2.722860 2.695234 4.664506 5.018388 6.530927 7.551558 5.483009 5.753013 6.457637 4.931089 8.276613 8.527998 7.854572 9.275470 8.665614 9.181060 8.471115 9.487661 0.000000 6.624801 6.191068 4.421015 3.235231 2.155148 2.827219 4.132998 4.798076 3.480826 2.737734 4.877687 5.667352 6.958567 8.119153 6.186651 6.315576 7.212382 5.735446 8.847651 9.203496 8.368635 9.796436 9.199949 9.611386 9.003218 10.088678 1.093996 0.000000 6.255984 6.145970 4.020780 2.621559 2.160372 3.439074 4.598220 4.840691 2.371040 3.758956 5.550025 5.066105 7.074270 7.694824 5.235643 5.429367 6.207661 4.547882 8.228601 8.402903 7.717821 9.251713 8.941600 9.477731 8.862050 9.705044 1.091720 1.768720 0.000000 6.628980 6.191323 4.424629 3.236819 2.154690 2.827324 4.135336 4.801185 3.488060 2.736625 4.879851 5.671111 6.959834 8.159522 6.173892 6.576567 7.071633 5.548371 8.971785 9.151542 8.637768 9.990641 9.190688 9.778758 8.900329 9.975649 1.094002 1.762121 1.768706 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6524000 0.3971935 0.3245493</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">-546.507373789</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=111111111111111111111111111111</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    93 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  0 Test12= 1.97D-14 1.08D-09 XBig12= 1.04D+02 5.81D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    90 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  1 Test12= 1.97D-14 1.08D-09 XBig12= 1.15D+01 4.60D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  2 Test12= 1.97D-14 1.08D-09 XBig12= 2.94D-01 1.15D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  3 Test12= 1.97D-14 1.08D-09 XBig12= 2.97D-03 7.47D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  4 Test12= 1.97D-14 1.08D-09 XBig12= 2.43D-05 4.37D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">90 vectors produced by pass  5 Test12= 1.97D-14 1.08D-09 XBig12= 1.71D-07 3.22D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">88 vectors produced by pass  6 Test12= 1.97D-14 1.08D-09 XBig12= 1.11D-09 2.67D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">33 vectors produced by pass  7 Test12= 1.97D-14 1.08D-09 XBig12= 6.66D-12 1.86D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 1.97D-14 1.08D-09 XBig12= 3.99D-14 1.50D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  9 Test12= 1.97D-14 1.08D-09 XBig12= 2.31D-16 1.48D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   665 with    93 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      197.65 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">46 47 48 49 50 51 52 53 54 55</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">-0.399054 -0.389527 -0.359721 -0.295122 -0.280310 0.010463 0.038885 0.046726 0.049098 0.059747</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.404362 1.273168 1.151150 1.267262 1.302328 1.106903 0.139805 0.136071 0.119865 0.135337</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.440073596089D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT105992S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-04-19T02:44:36.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  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">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  B  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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">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>
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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>
                        </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="420">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="420">1.10452 0.88466 0.24049 0.20660 0.17826 0.75294 0.54493 0.49077 0.45413 0.47957 0.16909 0.06617 0.40149 0.04557 0.13453 -0.28709 0.05399 0.00522 0.01038 0.01249 0.02681 0.02039 1.10439 0.88465 0.23464 0.22869 0.17589 0.75147 0.52562 0.51744 0.44347 0.45194 0.16496 0.23528 0.38472 -0.92697 0.15050 -0.07231 0.04012 0.00414 0.00964 0.00693 0.01814 0.01895 1.10441 0.88468 0.21756 0.24101 0.17881 0.75882 0.50458 0.53523 0.46081 0.37836 0.07890 0.06721 0.34052 0.85487 0.12302 0.64816 0.04701 0.00624 0.01717 0.01665 0.02446 0.03300 1.10434 0.88471 0.23335 0.22814 0.18247 0.74771 0.52102 0.51894 0.46046 0.44029 0.24281 0.19056 0.39714 0.28508 0.20669 0.59685 0.03208 0.00402 0.00637 0.00863 0.01778 0.01950 1.10447 0.88485 0.23777 0.22390 0.16628 0.75912 0.53376 0.52386 0.42745 0.40414 0.20011 0.21040 0.35424 -0.36472 -0.13870 0.03081 -0.01315 0.00411 0.01313 0.00987 0.02329 0.02332 1.10437 0.88474 0.22622 0.23718 0.17742 0.74962 0.51559 0.52688 0.45015 0.46329 0.24665 0.15034 0.39011 0.32721 0.12995 -0.25870 0.02494 0.00385 0.00446 0.00983 0.01746 0.02097 1.10442 0.88468 0.23012 0.23941 0.16723 0.75544 0.52359 0.53382 0.42826 0.45242 0.21296 0.16247 0.35763 0.20908 0.02166 -0.10121 0.04395 0.00379 0.00650 0.01062 0.01666 0.02274 1.10430 0.88476 0.23543 0.22941 0.18142 0.75159 0.52675 0.52626 0.46877 0.39170 0.19383 0.20481 0.38453 -0.90074 -0.28574 -0.04213 -0.07213 0.00463 0.01070 0.01159 0.01954 0.02825 0.27191 0.49074 0.07114 -0.01394 0.01113 0.00806 0.00665 0.27259 0.49371 0.04041 -0.02895 0.01243 0.00596 0.00632 0.27180 0.49706 0.03539 -0.03429 0.01137 0.00754 0.00587 1.09527 0.89600 0.24655 0.24972 0.30398 0.84104 0.57336 0.57970 0.67579 0.67622 0.32388 0.34594 0.56899 -0.36082 -0.14612 -0.17395 -0.08733 0.00257 0.00556 0.00673 0.01117 0.01288 0.27140 0.48945 0.05615 -0.04514 0.00724 0.01205 0.00671 1.13272 0.85414 0.20301 0.20938 0.04437 0.65696 0.41925 0.43466 0.12693 0.30982 0.03648 0.06549 0.05472 0.02758 -0.02891 -0.15496 0.00515 0.00746 0.01645 0.01770 0.03582 0.03848 1.10432 0.88494 0.18844 0.22455 0.22672 0.73563 0.46774 0.53022 0.53499 0.48409 0.17335 0.32160 0.35223 0.18480 -0.02082 -0.02552 0.06842 0.00868 0.01773 0.01033 0.01371 0.01227 0.27246 0.47815 0.01749 -0.01849 0.00498 0.00493 0.01133 0.27328 0.47267 0.05864 0.02645 0.00653 0.00849 0.00738 0.27234 0.47961 0.05914 0.00446 0.00338 0.01138 0.00745 1.10421 0.88491 0.22923 0.21404 0.20751 0.72271 0.54277 0.50287 0.49545 0.52815 0.36925 0.37871 0.36791 0.12130 -0.04808 0.01355 0.01424 0.00444 0.00542 0.00800 0.00670 0.00648 0.26386 0.48122 0.04572 0.00680 0.00883 0.00528 0.01053 0.26967 0.47598 0.06348 0.01863 0.00695 0.00946 0.00762 0.26911 0.47872 0.06099 0.00452 0.00698 0.01059 0.00619 1.10421 0.88494 0.21570 0.22713 0.20786 0.72398 0.50691 0.53791 0.49717 0.51430 0.35475 0.37371 0.36466 0.16708 -0.00641 -0.04853 0.01102 0.00516 0.00604 0.00621 0.00774 0.00573 0.26451 0.48391 0.04361 0.01021 0.00524 0.00839 0.01093 0.27085 0.48169 0.07386 0.01389 0.01196 0.00610 0.00614 0.26640 0.48236 0.05927 0.00164 0.00764 0.00891 0.00776 1.10424 0.88501 0.22059 0.20750 0.21839 0.73220 0.52010 0.50805 0.52011 0.48774 0.35390 0.20616 0.34797 0.05060 0.05072 -0.02070 -0.00163 0.00811 0.00876 0.00830 0.00923 0.01012 0.26986 0.48239 0.03992 0.00153 0.00672 0.00537 0.01060 0.27167 0.48537 0.05478 -0.01150 0.01090 0.00660 0.00519 0.26985 0.48237 0.04012 0.00226 0.00762 0.00542 0.00965</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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.004075 0.647711 -1.521508 -1.328946 0.381680 -0.402527 -0.286246 1.142461 0.154332 0.197522 0.205253 0.352862 0.202142 0.487323 -0.498430 0.229156 0.146557 0.162231 -0.679762 0.177747 0.148210 0.162900 -0.667256 0.173203 0.135498 0.166026 -0.435494 0.183601 0.176978 0.182701</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="14">1 2 3 4 5 6 7 8 12 14 15 19 23 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">C C C C C C C C N B C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.004075 0.849853 -1.521508 -1.174614 0.381680 -0.205006 -0.080992 1.142461 0.352862 0.487323 0.039513 -0.190905 -0.192528 0.107786</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">224.809 -48.957 254.847 -3.568 1.797 113.296</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">206.978 -23.842 212.945 -4.415 1.264 123.342</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0001 0.0003 0.0004 3.6819 6.2748 8.1808 44.1992 63.7222 79.0652</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">6 6 6 6 6 6 6 6 1 1 1 7 1 5 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">6 6 6 6 6 6 6 6 1 1 1 7 1 5 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 14.00307 1.00783 11.00931 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">185.13758</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1092.19391 4543.73278 5560.76146</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">-0.53859 0.8423 0.02129 0.8425 0.5387 5.6E-4 0.011 -0.01824 0.99977</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dictRef="cc:rottemp"
                            size="3">0.07930 0.01906 0.01558</array>
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.65240 0.39719 0.32455</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="84">63.47 91.68 113.75 142.08 185.94 210.37 245.38 255.54 292.15 379.98 391.07 442.07 471.64 487.53 552.68 588.03 628.16 658.50 750.28 820.48 869.45 891.21 941.90 1017.35 1036.47 1114.57 1129.76 1169.71 1212.68 1218.86 1230.09 1248.90 1257.60 1337.34 1391.90 1419.32 1474.12 1506.88 1533.09 1624.75 1628.73 1649.51 1671.29 1713.18 1742.68 1785.17 1837.46 1915.45 1924.31 1942.73 1980.54 1999.44 2039.23 2048.07 2090.41 2097.61 2104.69 2121.99 2134.63 2138.04 2141.75 2168.24 2173.72 2191.49 2226.88 2245.40 2352.70 2440.52 4341.08 4346.85 4376.50 4389.74 4428.28 4442.86 4467.89 4498.02 4501.36 4503.63 4503.92 4572.08 4572.42 4594.78 4602.97 4686.73</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.254504</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.268937</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.269882</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.213406</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-546.252870</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-546.238436</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-546.237492</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-546.293968</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">168.761</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">54.714</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">118.863</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.554</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.690</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">166.983</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">48.752</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">45.619</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.479</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.957</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.721</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.879</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.429</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.870</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.353</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.836</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.105</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.739</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.635</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.725</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.585</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.377</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.271</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.719</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.218</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.504</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.023</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.451</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.931</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.390</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.837</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.344</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.773</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.876</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.202</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.607</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.926</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.096</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.504</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.023</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.442</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.991</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.417</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.692070e-98</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-98.159850</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-226.021407</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.903549</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">43.527031</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.430115e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.633585</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">10.669223</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.990138e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.995696</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.410770</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.188048e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.274269</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.447038</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7093 1.0038 -0.1558</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9884</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7637 -1.6403 -0.5187</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7762 4.4254 -5.2016 -0.7637 -1.6403 -0.5187</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">406.5097 -8.0065 31.1659 131.9081 -4.6066 12.3047 162.2580 -16.0163 10.9711 1.2085</array>
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                  </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">-546.5073738</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.449E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.832E-7</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2545035</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2689374</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-546.2384364</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-546.2374922</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-546.2939678</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.5771167,3.290171,-3.8672877,-0.5677645,-1.2195313,-0.385668</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6724976 0.3949449 -0.0612927</array>
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                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">224.8087772|-48.9565572|254.8471379|-3.5675133|1.7969589|113.2961099</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-1.11312968"
                        y3="-1.23819342"
                        z3="-0.21519029">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                        id="a2"
                        x3="-2.49386174"
                        y3="-1.2673911"
                        z3="-0.13197021"/>
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                        x3="-1.83569323"
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                        z3="-0.15840948"/>
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                        x3="-1.94484786"
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                        z3="-0.14893652"/>
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                        x3="-3.20328011"
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                        z3="-0.05971275"/>
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                        id="a6"
                        x3="-4.34749284"
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                        z3="0.01774395"/>
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                        id="a7"
                        x3="-4.24647143"
                        y3="0.65837402"
                        z3="0.00816674"/>
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                        id="a8"
                        x3="-2.97373925"
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                        z3="-0.08271542"/>
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                        id="a10"
                        x3="-5.32522484"
                        y3="2.49689109"
                        z3="0.08803999"/>
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                        x3="-5.13498049"
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                        z3="0.06841046"/>
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                        x3="-0.72616682"
                        y3="0.10653569"
                        z3="-0.23879176"/>
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                        id="a13"
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                        y3="-2.16434017"
                        z3="-0.09025771"/>
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                        id="a14"
                        x3="-0.2030521"
                        y3="-2.48953007"
                        z3="-0.11580364"/>
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                        id="a15"
                        x3="0.61716152"
                        y3="0.6250888"
                        z3="-0.38844562"/>
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                        id="a16"
                        x3="1.09400178"
                        y3="0.79877363"
                        z3="0.58063333"/>
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                        id="a17"
                        x3="1.22309653"
                        y3="-0.07193519"
                        z3="-0.9625385"/>
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                        id="a18"
                        x3="0.58206728"
                        y3="1.56765294"
                        z3="-0.93627818"/>
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                        id="a19"
                        x3="1.34103513"
                        y3="-2.43211999"
                        z3="0.21696255"/>
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                        id="a20"
                        x3="1.89802825"
                        y3="-2.30202513"
                        z3="-0.72246409"/>
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                        id="a21"
                        x3="1.63934751"
                        y3="-1.61101204"
                        z3="0.87312808"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.69491248"
                        y3="-3.37228471"
                        z3="0.65039742"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.83888244"
                        y3="-3.91953449"
                        z3="-0.31399613"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.84601775"
                        y3="-4.43667137"
                        z3="0.6552652"/>
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                        id="a25"
                        x3="-1.85269651"
                        y3="-3.94422297"
                        z3="-0.7175621"/>
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                        id="a26"
                        x3="-0.19521572"
                        y3="-4.52887366"
                        z3="-0.95990482"/>
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                        id="a27"
                        x3="-3.38171862"
                        y3="4.35999988"
                        z3="-0.03803512"/>
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                        id="a28"
                        x3="-3.87826753"
                        y3="4.68103713"
                        z3="0.88239997"/>
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                        id="a29"
                        x3="-2.42299359"
                        y3="4.8781034"
                        z3="-0.10335574"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.00333042"
                        y3="4.69092438"
                        z3="-0.87524983"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.94609999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H16BN/c1-9-5-6-10-8-12(13(2)3)14(4)11(10)7-9/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;/rC:-1.1131,-1.2382,-.2152;-2.4939,-1.2674,-.132;-1.8357,.9008,-.1584;-1.9448,2.3009,-.1489;-3.2033,2.864,-.0597;-4.3475,2.0305,.0177;-4.2465,.6584,.0082;-2.9737,.0689,-.0827;-1.0665,2.9356,-.1964;-5.3252,2.4969,.088;-5.135,.0388,.0684;-.7262,.1065,-.2388;-3.0932,-2.1643,-.0903;-.2031,-2.4895,-.1158;.6172,.6251,-.3884;1.094,.7988,.5806;1.2231,-.0719,-.9625;.5821,1.5677,-.9363;1.341,-2.4321,.217;1.898,-2.302,-.7225;1.6393,-1.611,.8731;1.6949,-3.3723,.6504;-.8389,-3.9195,-.314;-.846,-4.4367,.6553;-1.8527,-3.9442,-.7176;-.1952,-4.5289,-.9599;-3.3817,4.36,-.038;-3.8783,4.681,.8824;-2.423,4.8781,-.1034;-4.0033,4.6909,-.8752;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">WB97XD/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(Solvent=toluene,PCM)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">OptCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCFCyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(Regular,Orbitals=20,NBO,SaveNBOs)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=Check</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.11313"
                        y3="-1.238193"
                        z3="-0.21519">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.493862"
                        y3="-1.267391"
                        z3="-0.13197">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.835693"
                        y3="0.900828"
                        z3="-0.158409">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.944848"
                        y3="2.300921"
                        z3="-0.148937">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.20328"
                        y3="2.86404"
                        z3="-0.059713">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.347493"
                        y3="2.030496"
                        z3="0.017744">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.246471"
                        y3="0.658374"
                        z3="0.008167">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.973739"
                        y3="0.068889"
                        z3="-0.082715">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.066543"
                        y3="2.935628"
                        z3="-0.196445">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-5.325225"
                        y3="2.496891"
                        z3="0.08804">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="-5.13498"
                        y3="0.038848"
                        z3="0.06841">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.726167"
                        y3="0.106536"
                        z3="-0.238792">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.093156"
                        y3="-2.16434"
                        z3="-0.090258">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a14"
                        x3="-0.203052"
                        y3="-2.48953"
                        z3="-0.115804">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="0.617162"
                        y3="0.625089"
                        z3="-0.388446">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="1.094002"
                        y3="0.798774"
                        z3="0.580633">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="1.223097"
                        y3="-0.071935"
                        z3="-0.962539">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="0.582067"
                        y3="1.567653"
                        z3="-0.936278">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="1.341035"
                        y3="-2.43212"
                        z3="0.216963">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="1.898028"
                        y3="-2.302025"
                        z3="-0.722464">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="1.639348"
                        y3="-1.611012"
                        z3="0.873128">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="1.694912"
                        y3="-3.372285"
                        z3="0.650397">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.838882"
                        y3="-3.919534"
                        z3="-0.313996">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.846018"
                        y3="-4.436671"
                        z3="0.655265">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.852697"
                        y3="-3.944223"
                        z3="-0.717562">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.195216"
                        y3="-4.528874"
                        z3="-0.959905">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.381719"
                        y3="4.3600"
                        z3="-0.038035">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.878268"
                        y3="4.681037"
                        z3="0.8824">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.422994"
                        y3="4.878103"
                        z3="-0.103356">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.00333"
                        y3="4.690924"
                        z3="-0.87525">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
               </bondArray>
               <formula concise="C12H16BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.94609999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H16BN/c1-9-5-6-10-8-12(13(2)3)14(4)11(10)7-9/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;/rC:-1.1131,-1.2382,-.2152;-2.4939,-1.2674,-.132;-1.8357,.9008,-.1584;-1.9448,2.3009,-.1489;-3.2033,2.864,-.0597;-4.3475,2.0305,.0177;-4.2465,.6584,.0082;-2.9737,.0689,-.0827;-1.0665,2.9356,-.1964;-5.3252,2.4969,.088;-5.135,.0388,.0684;-.7262,.1065,-.2388;-3.0932,-2.1643,-.0903;-.2031,-2.4895,-.1158;.6172,.6251,-.3884;1.094,.7988,.5806;1.2231,-.0719,-.9625;.5821,1.5677,-.9363;1.341,-2.4321,.217;1.898,-2.302,-.7225;1.6393,-1.611,.8731;1.6949,-3.3723,.6504;-.8389,-3.9195,-.314;-.846,-4.4367,.6553;-1.8527,-3.9442,-.7176;-.1952,-4.5289,-.9599;-3.3817,4.36,-.038;-3.8783,4.681,.8824;-2.423,4.8781,-.1034;-4.0033,4.6909,-.8752;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=60GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">OldChk=Me_Me.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Me_Me_NBO.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=101/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=6,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,40=1,73=1,96=20/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Me_Me_NBO</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "Me_Me_NBO.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="465">0.000000 1.383546 0.000000 2.258481 2.266067 0.000000 3.636135 3.610340 1.404374 0.000000 4.606649 4.192519 2.394626 1.381563 0.000000 4.604313 3.786083 2.759768 2.423554 1.417751 0.000000 3.669426 2.607652 2.428659 2.831980 2.440864 1.375869 0.000000 2.277692 1.420687 1.411737 2.458652 2.804654 2.396914 1.405560 0.000000 4.174124 4.439230 2.175650 1.084679 2.142304 3.410245 3.916592 3.445073 0.000000 5.637779 4.715384 3.845125 3.394335 2.158536 1.085553 2.133128 3.384352 4.290663 0.000000 4.229249 2.953290 3.417565 3.916779 3.424849 2.142281 1.084846 2.166727 5.001367 2.465473 0.000000 1.399498 2.241390 1.366898 2.511689 3.711063 4.108703 3.571842 2.253300 2.849809 5.193453 4.420022 0.000000 2.189488 1.079542 3.313776 4.610923 5.029678 4.379689 3.050826 2.236432 5.488908 5.171170 3.008033 3.283531 0.000000 1.550472 2.596477 3.763225 5.097389 6.137200 6.133911 5.125808 3.771380 5.494039 7.151406 5.545318 2.651100 2.908453 0.000000 2.548675 3.650442 2.479001 3.070777 4.440354 5.175708 4.879891 3.646560 2.865365 6.248411 5.799960 1.447696 4.651482 3.232327 0.000000 3.107089 4.201143 3.023196 3.467467 4.810613 5.607482 5.372903 4.185604 3.136551 6.658282 6.296037 2.112739 5.173241 3.602820 1.093918 0.000000 2.715997 3.991834 3.308940 4.040825 5.387750 6.034289 5.602838 4.290379 3.856785 7.112179 6.442070 2.086933 4.875353 2.931830 1.087466 1.776564 0.000000 3.356551 4.259780 2.625891 2.746432 4.096076 5.042315 5.003354 3.952040 2.266413 6.067027 6.002606 2.081544 5.305731 4.213113 1.090770 1.776027 1.760641 0.000000 2.763176 4.023031 4.619637 5.773438 6.984029 7.232841 6.388660 4.996212 5.897462 8.291610 6.933003 3.305421 4.452880 1.580580 3.199537 3.260668 2.641137 4.231333 0.000000 3.233595 4.550588 4.951475 6.023599 7.290460 7.637093 6.859494 5.455697 6.041390 8.709874 7.454420 3.594649 5.032947 2.194934 3.212504 3.458247 2.342321 4.092906 1.099858 0.000000 2.983213 4.267519 4.410138 5.403174 6.659378 7.059357 6.367192 5.001627 5.397941 8.123823 7.018627 3.127618 4.861159 2.268086 2.763436 2.487976 2.431398 3.807322 1.092594 1.757933 0.000000 3.631623 4.752737 5.601682 6.787640 7.961676 8.130249 7.208239 5.845976 6.937762 9.167650 7.656499 4.330644 4.993325 2.229033 4.268458 4.214699 3.703577 5.306501 1.094077 1.752558 1.776169 0.000000 2.697140 3.131446 4.924808 6.320164 7.188318 6.915437 5.716004 4.529749 6.859949 7.839606 5.854185 4.028350 2.865748 1.577490 4.772757 5.176759 4.413206 5.702242 2.691906 3.205287 3.588894 2.765801 0.000000 3.325553 3.657795 5.489119 6.873814 7.705080 7.381803 6.159652 5.037052 7.424611 8.274015 6.226546 4.631893 3.281604 2.190733 5.371372 5.583828 5.094060 6.373723 2.998922 3.739604 3.769464 2.754863 1.098612 0.000000 2.849900 2.814150 4.877239 6.271654 6.972036 6.516284 5.238391 4.214835 6.944203 7.361752 5.220727 4.231659 2.258369 2.280257 5.204529 5.732744 4.951275 6.029651 3.655094 4.094481 4.490940 3.844991 1.091464 1.772163 0.000000 3.496533 4.075110 5.728457 7.096829 8.032058 7.824483 6.652622 5.443260 7.553865 8.762223 6.806085 4.721116 3.839969 2.207145 5.248795 5.693783 4.677170 6.145923 2.853324 3.065437 3.903786 2.739225 1.096722 1.743794 1.774201 0.000000 6.042983 5.697775 3.790852 2.513305 1.506721 2.522383 3.801574 4.310693 2.722860 2.695234 4.664506 5.018388 6.530927 7.551558 5.483009 5.753013 6.457637 4.931089 8.276613 8.527998 7.854572 9.275470 8.665614 9.181060 8.471115 9.487661 0.000000 6.624801 6.191068 4.421015 3.235231 2.155148 2.827219 4.132998 4.798076 3.480826 2.737734 4.877687 5.667352 6.958567 8.119153 6.186651 6.315576 7.212382 5.735446 8.847651 9.203496 8.368635 9.796436 9.199949 9.611386 9.003218 10.088678 1.093996 0.000000 6.255984 6.145970 4.020780 2.621559 2.160372 3.439074 4.598220 4.840691 2.371040 3.758956 5.550025 5.066105 7.074270 7.694824 5.235643 5.429367 6.207661 4.547882 8.228601 8.402903 7.717821 9.251713 8.941600 9.477731 8.862050 9.705044 1.091720 1.768720 0.000000 6.628980 6.191323 4.424629 3.236819 2.154690 2.827324 4.135336 4.801185 3.488060 2.736625 4.879851 5.671111 6.959834 8.159522 6.173892 6.576567 7.071633 5.548371 8.971785 9.151542 8.637768 9.990641 9.190688 9.778758 8.900329 9.975649 1.094002 1.762121 1.768706 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6524000 0.3971935 0.3245493</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">-546.507373789</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2608.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-04-19T02:45:26.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                rows="420">1.10452 0.88466 0.24049 0.20660 0.17826 0.75294 0.54493 0.49077 0.45413 0.47957 0.16909 0.06617 0.40149 0.04557 0.13453 -0.28709 0.05399 0.00522 0.01038 0.01249 0.02681 0.02039 1.10439 0.88465 0.23464 0.22869 0.17589 0.75147 0.52562 0.51744 0.44347 0.45194 0.16496 0.23528 0.38472 -0.92697 0.15050 -0.07231 0.04012 0.00414 0.00964 0.00693 0.01814 0.01895 1.10441 0.88468 0.21756 0.24101 0.17881 0.75882 0.50458 0.53523 0.46081 0.37836 0.07890 0.06721 0.34052 0.85487 0.12302 0.64816 0.04701 0.00624 0.01717 0.01665 0.02446 0.03300 1.10434 0.88471 0.23335 0.22814 0.18247 0.74771 0.52102 0.51894 0.46046 0.44029 0.24281 0.19056 0.39714 0.28508 0.20669 0.59685 0.03208 0.00402 0.00637 0.00863 0.01778 0.01950 1.10447 0.88485 0.23777 0.22390 0.16628 0.75912 0.53376 0.52386 0.42745 0.40414 0.20011 0.21040 0.35424 -0.36472 -0.13870 0.03081 -0.01315 0.00411 0.01313 0.00987 0.02329 0.02332 1.10437 0.88474 0.22622 0.23718 0.17742 0.74962 0.51559 0.52688 0.45015 0.46329 0.24665 0.15034 0.39011 0.32721 0.12995 -0.25870 0.02494 0.00385 0.00446 0.00983 0.01746 0.02097 1.10442 0.88468 0.23012 0.23941 0.16723 0.75544 0.52359 0.53382 0.42826 0.45242 0.21296 0.16247 0.35763 0.20908 0.02166 -0.10121 0.04395 0.00379 0.00650 0.01062 0.01666 0.02274 1.10430 0.88476 0.23543 0.22941 0.18142 0.75159 0.52675 0.52626 0.46877 0.39170 0.19383 0.20481 0.38453 -0.90074 -0.28574 -0.04213 -0.07213 0.00463 0.01070 0.01159 0.01954 0.02825 0.27191 0.49074 0.07114 -0.01394 0.01113 0.00806 0.00665 0.27259 0.49371 0.04041 -0.02895 0.01243 0.00596 0.00632 0.27180 0.49706 0.03539 -0.03429 0.01137 0.00754 0.00587 1.09527 0.89600 0.24655 0.24972 0.30398 0.84104 0.57336 0.57970 0.67579 0.67622 0.32388 0.34594 0.56899 -0.36082 -0.14612 -0.17395 -0.08733 0.00257 0.00556 0.00673 0.01117 0.01288 0.27140 0.48945 0.05615 -0.04514 0.00724 0.01205 0.00671 1.13272 0.85414 0.20301 0.20938 0.04437 0.65696 0.41925 0.43466 0.12693 0.30982 0.03648 0.06549 0.05472 0.02758 -0.02891 -0.15496 0.00515 0.00746 0.01645 0.01770 0.03582 0.03848 1.10432 0.88494 0.18844 0.22455 0.22672 0.73563 0.46774 0.53022 0.53499 0.48409 0.17335 0.32160 0.35223 0.18480 -0.02082 -0.02552 0.06842 0.00868 0.01773 0.01033 0.01371 0.01227 0.27246 0.47815 0.01749 -0.01849 0.00498 0.00493 0.01133 0.27328 0.47267 0.05864 0.02645 0.00653 0.00849 0.00738 0.27234 0.47961 0.05914 0.00446 0.00338 0.01138 0.00745 1.10421 0.88491 0.22923 0.21404 0.20751 0.72271 0.54277 0.50287 0.49545 0.52815 0.36925 0.37871 0.36791 0.12130 -0.04808 0.01355 0.01424 0.00444 0.00542 0.00800 0.00670 0.00648 0.26386 0.48122 0.04572 0.00680 0.00883 0.00528 0.01053 0.26967 0.47598 0.06348 0.01863 0.00695 0.00946 0.00762 0.26911 0.47872 0.06099 0.00452 0.00698 0.01059 0.00619 1.10421 0.88494 0.21570 0.22713 0.20786 0.72398 0.50691 0.53791 0.49717 0.51430 0.35475 0.37371 0.36466 0.16708 -0.00641 -0.04853 0.01102 0.00516 0.00604 0.00621 0.00774 0.00573 0.26451 0.48391 0.04361 0.01021 0.00524 0.00839 0.01093 0.27085 0.48169 0.07386 0.01389 0.01196 0.00610 0.00614 0.26640 0.48236 0.05927 0.00164 0.00764 0.00891 0.00776 1.10424 0.88501 0.22059 0.20750 0.21839 0.73220 0.52010 0.50805 0.52011 0.48774 0.35390 0.20616 0.34797 0.05060 0.05072 -0.02070 -0.00163 0.00811 0.00876 0.00830 0.00923 0.01012 0.26986 0.48239 0.03992 0.00153 0.00672 0.00537 0.01060 0.27167 0.48537 0.05478 -0.01150 0.01090 0.00660 0.00519 0.26985 0.48237 0.04012 0.00226 0.00762 0.00542 0.00965</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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.004075 0.647711 -1.521508 -1.328946 0.381680 -0.402527 -0.286246 1.142460 0.154332 0.197522 0.205253 0.352862 0.202142 0.487323 -0.498430 0.229156 0.146557 0.162231 -0.679762 0.177747 0.148210 0.162900 -0.667256 0.173203 0.135498 0.166026 -0.435494 0.183601 0.176978 0.182701</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">46 47 48 49 50 51 52 53 54 55</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">-0.399054 -0.389526 -0.359721 -0.295122 -0.280310 0.010463 0.038885 0.046726 0.049098 0.059747</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.404362 1.273168 1.151150 1.267262 1.302328 1.106903 0.139805 0.136071 0.119865 0.135337</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.440073589855D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7093 1.0039 -0.1558</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9884</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.0487 -79.3996 -89.0266</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7637 -1.6403 -0.5187</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7762 4.4254 -5.2016 -0.7637 -1.6403 -0.5187</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">406.5098 -8.0065 31.1659 131.9081 -4.6066 12.3047 162.2580 -16.0163 10.9711 1.2085</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3072.4218 -2939.6812 -152.5156 659.9579 -54.1204 612.5855 -22.9825 -40.9525 -7.6328 -972.1507 -620.1600 -528.5740 3.4480 -19.5002 238.5629</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-IRENE3001</scalar>
                           <formula concise="C 12.0 H 16.0 B 1.0 N 1.0" formalCharge="0">
                              <atomArray count="12.0 16.0 1.0 1.0" elementType="C H B N"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ZOUBRITL</scalar>
                           <scalar dataType="xsd:date">2021-04-19T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Me_Me_NBO</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">HF=-546.5073738</scalar>
                           <scalar dataType="xsd:string">RMSD=6.436e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.6724986,0.3949451,-0.0612928</scalar>
                           <scalar dataType="xsd:string">Quadrupole=0.5771112,3.2901731,-3.8672844,-0.5677654,-1.2195313,-0.3856678</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C12H16B1N1)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="C" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.1131296798</scalar>
                           <scalar dataType="xsd:string">-1.2381934154</scalar>
                           <scalar dataType="xsd:string">-0.2151902922</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.4938617448</scalar>
                           <scalar dataType="xsd:string">-1.2673911037</scalar>
                           <scalar dataType="xsd:string">-0.1319702126</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.8356932285</scalar>
                           <scalar dataType="xsd:string">0.9008278786</scalar>
                           <scalar dataType="xsd:string">-0.1584094752</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.9448478635</scalar>
                           <scalar dataType="xsd:string">2.3009209072</scalar>
                           <scalar dataType="xsd:string">-0.1489365154</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.2032801132</scalar>
                           <scalar dataType="xsd:string">2.8640395249</scalar>
                           <scalar dataType="xsd:string">-0.0597127471</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.3474928351</scalar>
                           <scalar dataType="xsd:string">2.0304963665</scalar>
                           <scalar dataType="xsd:string">0.0177439477</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.2464714258</scalar>
                           <scalar dataType="xsd:string">0.6583740246</scalar>
                           <scalar dataType="xsd:string">0.0081667426</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.9737392509</scalar>
                           <scalar dataType="xsd:string">0.0688889804</scalar>
                           <scalar dataType="xsd:string">-0.0827154171</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.0665432358</scalar>
                           <scalar dataType="xsd:string">2.9356282687</scalar>
                           <scalar dataType="xsd:string">-0.1964449491</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-5.3252248359</scalar>
                           <scalar dataType="xsd:string">2.4968910885</scalar>
                           <scalar dataType="xsd:string">0.0880399927</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-5.1349804912</scalar>
                           <scalar dataType="xsd:string">0.0388477355</scalar>
                           <scalar dataType="xsd:string">0.0684104607</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.7261668179</scalar>
                           <scalar dataType="xsd:string">0.1065356912</scalar>
                           <scalar dataType="xsd:string">-0.2387917626</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.0931555708</scalar>
                           <scalar dataType="xsd:string">-2.164340171</scalar>
                           <scalar dataType="xsd:string">-0.0902577144</scalar>
                        </list>
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                           <atom elementType="B" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.2030520989</scalar>
                           <scalar dataType="xsd:string">-2.4895300653</scalar>
                           <scalar dataType="xsd:string">-0.1158036407</scalar>
                        </list>
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                           <atom elementType="C" id="a15"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.6171615236</scalar>
                           <scalar dataType="xsd:string">0.6250887962</scalar>
                           <scalar dataType="xsd:string">-0.3884456236</scalar>
                        </list>
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                           <atom elementType="H" id="a16"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.0940017838</scalar>
                           <scalar dataType="xsd:string">0.7987736277</scalar>
                           <scalar dataType="xsd:string">0.5806333308</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a17"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.2230965316</scalar>
                           <scalar dataType="xsd:string">-0.0719351934</scalar>
                           <scalar dataType="xsd:string">-0.9625385034</scalar>
                        </list>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.5820672815</scalar>
                           <scalar dataType="xsd:string">1.5676529357</scalar>
                           <scalar dataType="xsd:string">-0.936278183</scalar>
                        </list>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.3410351288</scalar>
                           <scalar dataType="xsd:string">-2.4321199892</scalar>
                           <scalar dataType="xsd:string">0.2169625549</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a20"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.8980282522</scalar>
                           <scalar dataType="xsd:string">-2.3020251258</scalar>
                           <scalar dataType="xsd:string">-0.7224640878</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a21"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.6393475071</scalar>
                           <scalar dataType="xsd:string">-1.6110120426</scalar>
                           <scalar dataType="xsd:string">0.8731280769</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a22"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.6949124807</scalar>
                           <scalar dataType="xsd:string">-3.3722847096</scalar>
                           <scalar dataType="xsd:string">0.6503974238</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a23"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.8388824384</scalar>
                           <scalar dataType="xsd:string">-3.9195344935</scalar>
                           <scalar dataType="xsd:string">-0.313996133</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a24"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.8460177537</scalar>
                           <scalar dataType="xsd:string">-4.4366713718</scalar>
                           <scalar dataType="xsd:string">0.6552651988</scalar>
                        </list>
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                           <atom elementType="H" id="a25"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.8526965102</scalar>
                           <scalar dataType="xsd:string">-3.9442229739</scalar>
                           <scalar dataType="xsd:string">-0.7175620997</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a26"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.195215719</scalar>
                           <scalar dataType="xsd:string">-4.5288736623</scalar>
                           <scalar dataType="xsd:string">-0.9599048213</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a27"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.381718625</scalar>
                           <scalar dataType="xsd:string">4.3599998844</scalar>
                           <scalar dataType="xsd:string">-0.0380351242</scalar>
                        </list>
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                           <atom elementType="H" id="a28"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.8782675291</scalar>
                           <scalar dataType="xsd:string">4.6810371257</scalar>
                           <scalar dataType="xsd:string">0.8823999653</scalar>
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                           <atom elementType="H" id="a29"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.4229935875</scalar>
                           <scalar dataType="xsd:string">4.8781034033</scalar>
                           <scalar dataType="xsd:string">-0.1033557406</scalar>
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                           <atom elementType="H" id="a30"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.0033304242</scalar>
                           <scalar dataType="xsd:string">4.6909243784</scalar>
                           <scalar dataType="xsd:string">-0.8752498309</scalar>
                        </list>
                     </module>
                  </list>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
