<?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-IRENE5961</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">me_naphthalene_ts1</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jan-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20BN)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20BN)]</scalar>
               </parameter>
               <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">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(ts,calcfc,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-5.4289"
                        y3="-0.41835"
                        z3="0.5927"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-4.08376"
                        y3="-0.68629"
                        z3="0.51156"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.14788"
                        y3="0.33829"
                        z3="0.1507"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.66284"
                        y3="1.66642"
                        z3="0.06012"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.05566"
                        y3="1.90862"
                        z3="0.16731"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.92832"
                        y3="0.88194"
                        z3="0.38904"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-6.11852"
                        y3="-1.21065"
                        z3="0.86028"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.74911"
                        y3="0.09903"
                        z3="-0.12042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.77648"
                        y3="2.75469"
                        z3="-0.1488"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-5.41488"
                        y3="2.92755"
                        z3="0.06549"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-6.99469"
                        y3="1.06533"
                        z3="0.45574"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.43807"
                        y3="2.53308"
                        z3="-0.27905"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.94639"
                        y3="1.20915"
                        z3="-0.28701"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.1852"
                        y3="3.75886"
                        z3="-0.19771"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.75277"
                        y3="3.36209"
                        z3="-0.4195"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.11113"
                        y3="1.0705"
                        z3="-0.48168"/>
                  <atom elementType="B"
                        id="a17"
                        x3="-1.09016"
                        y3="-1.30362"
                        z3="-0.58822"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.52025"
                        y3="-1.40539"
                        z3="-0.60357"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.86229"
                        y3="-2.43568"
                        z3="-0.74926"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.90287"
                        y3="-0.83512"
                        z3="-1.45808"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.00722"
                        y3="-1.01232"
                        z3="0.29509"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.81227"
                        y3="-1.97559"
                        z3="-1.85825"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.52797"
                        y3="-1.39432"
                        z3="-2.74376"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.48796"
                        y3="-3.00699"
                        z3="-2.03588"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.90494"
                        y3="-1.96122"
                        z3="-1.81175"/>
                  <atom elementType="N"
                        id="a26"
                        x3="-3.58406"
                        y3="-1.97549"
                        z3="0.90311"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.29632"
                        y3="-2.01445"
                        z3="2.33719"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.21247"
                        y3="-1.95256"
                        z3="2.94133"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.77964"
                        y3="-2.94881"
                        z3="2.57629"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.64472"
                        y3="-1.17932"
                        z3="2.60191"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.37101"
                        y3="-3.12573"
                        z3="0.47846"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.76872"
                        y3="-4.02953"
                        z3="0.60642"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.29676"
                        y3="-3.25493"
                        z3="1.05789"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.62608"
                        y3="-3.0274"
                        z3="-0.57692"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.87666"
                        y3="-2.17488"
                        z3="0.46548"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.09072"
                        y3="-2.30486"
                        z3="0.50867"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
               </bondArray>
               <formula concise="C14H20BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.96749999999997</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/C14H19BN.H/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4;/h5-10,15H,1-4H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26;35/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4;/rA:36nC3C3C3C3C3C3HC3C3HHC3C3HHHB4CHHHCHHHNCHHHCHHHH0H/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;;s17;/rC:-5.4289,-.4183,.5927;-4.0838,-.6863,.5116;-3.1479,.3383,.1507;-3.6628,1.6664,.0601;-5.0557,1.9086,.1673;-5.9283,.8819,.389;-6.1185,-1.2107,.8603;-1.7491,.099,-.1204;-2.7765,2.7547,-.1488;-5.4149,2.9276,.0655;-6.9947,1.0653,.4557;-1.4381,2.5331,-.2791;-.9464,1.2091,-.287;-3.1852,3.7589,-.1977;-.7528,3.3621,-.4195;.1111,1.0705,-.4817;-1.0902,-1.3036,-.5882;.5202,-1.4054,-.6036;.8623,-2.4357,-.7493;.9029,-.8351,-1.4581;1.0072,-1.0123,.2951;-1.8123,-1.9756,-1.8582;-1.528,-1.3943,-2.7438;-1.488,-3.007,-2.0359;-2.9049,-1.9612,-1.8117;-3.5841,-1.9755,.9031;-3.2963,-2.0145,2.3372;-4.2125,-1.9526,2.9413;-2.7796,-2.9488,2.5763;-2.6447,-1.1793,2.6019;-4.371,-3.1257,.4785;-3.7687,-4.0295,.6064;-5.2968,-3.2549,1.0579;-4.6261,-3.0274,-.5769;-1.8767,-2.1749,.4655;-1.0907,-2.3049,.5087;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.02/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=me_naphthalene_ts1.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=me_naphthalene_ts1.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(ts,calcfc,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,6=300,10=4,11=1,18=20,26=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=2,72=13,74=-58,140=1/1,2,3</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">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1,31=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,6=300,10=4,11=1,18=20,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</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">1/5=1,6=300,11=1,18=20,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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_naphthalene_ts1</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H35        and B17        Dist= 2.98D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H36        and B17        Dist= 2.81D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 17 18 18 18 22 22 22 26 26 27 27 27 31 31 31 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 35 36 19 20 21 23 24 25 27 31 28 29 30 32 33 34 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.374 1.4077 1.0839 1.4338 1.437 1.4273 1.4448 1.4178 1.419 1.3656 1.0852 1.0841 1.38 1.6188 1.3629 1.0853 1.4123 1.0847 1.0842 1.6137 1.6081 1.5773 1.4851 1.0953 1.0963 1.0951 1.0967 1.0957 1.0938 1.4632 1.4569 1.0992 1.0941 1.0918 1.0936 1.0997 1.0902 0.7978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 8 18 18 18 22 22 17 17 17 19 19 20 17 17 17 23 23 24 2 2 27 26 26 26 28 28 29 26 26 26 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 35 36 22 35 36 35 36 19 20 21 20 21 21 23 24 25 24 25 25 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">121.2594 119.6643 119.0233 120.9668 119.9533 118.8599 116.4481 124.1135 119.4383 120.57 119.8414 119.587 120.7726 118.5879 120.639 119.4221 119.758 120.7576 116.9098 126.2873 115.1732 120.1842 118.7513 121.0641 119.6604 120.5665 119.7201 123.429 119.0884 117.4175 117.6217 114.0486 94.7377 111.7507 114.4729 117.9783 87.9881 94.1787 107.543 111.8534 108.84 114.414 106.06 107.9336 107.3213 107.4454 112.8598 114.1758 106.935 106.6375 108.3584 111.0588 116.1699 111.7691 111.919 109.2557 109.5494 108.7585 108.7293 108.5652 108.7169 113.1952 109.7141 107.7494 108.461 108.8862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">6 6 7 7 2 2 7 7 1 1 26 26 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 3 13 13 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 35 35 35 36 36 36 8 8 8 18 18 18 35 35 35 36 36 36 2 2 2 31 31 31 2 2 2 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">3 26 3 26 5 11 5 11 4 8 4 8 27 31 27 31 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 35 36 18 22 35 36 13 15 13 15 8 16 8 16 19 20 21 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-3.1267 171.4228 179.5475 -5.9031 -3.0432 179.8051 174.2995 -2.8523 8.0866 -171.8031 -166.5213 13.589 -87.1949 42.004 87.469 -143.3321 -7.2668 173.1977 172.6284 -6.9071 -171.9678 23.3597 8.1456 -156.5269 1.4834 -178.2788 -178.9799 1.2579 0.79 -178.9525 -178.7501 1.5074 3.8266 -179.0508 -176.4161 0.7065 -3.6475 179.3661 162.7356 -14.2508 -170.3274 51.4706 -45.2512 -70.7656 24.7693 -113.4327 149.8455 124.3311 3.8582 -178.7966 -176.4053 0.9399 -2.4032 174.6301 -179.7711 -2.7378 169.2839 -73.8583 46.1652 -52.6856 64.1722 -175.8043 56.7315 173.5893 -66.3872 55.6987 172.5565 -67.42 73.8336 -168.5312 -44.2036 -65.7124 51.9228 176.2504 170.9155 -71.4492 52.8784 -161.6492 -44.014 80.3136 67.9705 -171.5159 -52.7048 -63.5322 56.9814 175.7926 165.5908 -74.7154 47.1296 -65.554 54.1398 175.9848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 42 out of a maximum of 216</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="102">-0.00461 0.00078 0.00343 0.00405 0.00459 0.00631 0.00953 0.01266 0.01448 0.01681 0.01722 0.01858 0.01917 0.02191 0.02314 0.02335 0.02446 0.02470 0.02558 0.02606 0.02649 0.02726 0.02850 0.02857 0.03032 0.03158 0.03406 0.03456 0.03758 0.04670 0.06111 0.06169 0.06180 0.06228 0.06412 0.10108 0.10444 0.10717 0.10828 0.11125 0.11349 0.11380 0.11633 0.11937 0.12019 0.12253 0.12393 0.12758 0.12920 0.13339 0.13894 0.14993 0.16294 0.16626 0.17022 0.17420 0.18209 0.18624 0.18787 0.19117 0.19465 0.19850 0.20293 0.20517 0.20916 0.22010 0.22482 0.23689 0.26009 0.28011 0.29812 0.31194 0.31944 0.32166 0.33232 0.33353 0.33406 0.33527 0.33569 0.33706 0.33991 0.34240 0.34300 0.34485 0.34910 0.35871 0.36011 0.36050 0.36189 0.36570 0.36738 0.36921 0.37111 0.39627 0.40837 0.42266 0.44593 0.49528 0.50698 0.52035 0.52455 0.91339</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">1.629396704e-12</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.61544829e-08</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00028010 0.00000009</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000008 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">2.59861 2.66028 2.04792 2.71062 2.70674 2.69556 2.73150 2.67918 2.68266 2.58059 2.05058 2.04873 2.60929 3.04427 2.57491 2.05096 2.66930 2.04960 2.04859 3.03797 3.02406 3.16384 3.07500 2.06926 2.07231 2.06889 2.07412 2.06954 2.06480 2.76290 2.74899 2.07880 2.06757 2.06316 2.06671 2.08003 2.06103 1.48126 2.11742 2.08881 2.07580 2.10609 2.09968 2.07357 2.03456 2.16654 2.08209 2.10413 2.09166 2.08737 2.10579 2.07081 2.10658 2.08532 2.08936 2.10710 2.04099 2.20819 1.99742 2.09903 2.07189 2.11225 2.08645 2.10539 2.09012 2.15393 2.07927 2.04850 2.06740 2.01543 1.68176 1.93383 2.00932 1.97872 1.50015 1.62574 1.85169 1.95106 1.89523 2.00115 1.85075 1.88588 1.87234 1.86523 1.97104 1.99694 1.86407 1.86272 1.89583 1.93825 2.03117 1.94949 1.95310 1.90807 1.91473 1.89645 1.89715 1.89333 1.89688 1.97887 1.91626 1.87877 1.89168 1.89928 -0.06641 2.97985 3.12729 -0.10964 -0.05832 3.13959 3.03154 -0.05373 0.16445 -2.97539 -2.88321 0.26013 -1.58453 0.67179 1.46349 -2.56337 -0.14570 3.00455 2.99423 -0.13871 -2.98180 0.46458 0.16159 -2.67522 0.02825 -3.10792 -3.12198 0.02504 0.01735 -3.11883 -3.11567 0.03134 0.07675 -3.12175 -3.07038 0.01431 -0.07050 3.13137 2.80298 -0.27834 -3.02108 0.77534 -0.91000 -1.33003 0.41878 -2.06798 2.52986 2.10983 0.07675 -3.11824 -3.07038 0.01781 -0.04970 3.03261 -3.13836 -0.05606 2.93167 -1.31577 0.77767 -0.86254 1.17321 -3.01654 0.98036 3.01611 -1.17365 0.98556 3.02131 -1.16844 1.33433 -2.90421 -0.72342 -1.17445 0.87020 3.05099 3.05474 -1.18380 0.99699 -2.79943 -0.75479 1.42600 1.18318 -2.99819 -0.92402 -1.11581 0.98600 3.06017 2.89531 -1.29946 0.82892 -1.13696 0.95145 3.07984</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">-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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00006 -0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 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 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00012 0.00003 -0.00008 -0.00008 -0.00004 -0.00005 -0.00005 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00005 -0.00003 0.00002 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00002 0.00002 0.00002 0.00000 0.00005 0.00003 -0.00003 -0.00004 -0.00007 -0.00009 0.00017 0.00018 0.00021 0.00023 0.00003 0.00003 0.00005 0.00004 -0.00002 -0.00010 -0.00004 -0.00011 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00007 0.00006 0.00005 0.00001 0.00003 -0.00006 -0.00002 -0.00006 -0.00004 -0.00013 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00010 0.00008 0.00009 -0.00002 -0.00005 -0.00004 0.00011 0.00008 0.00010 0.00082 0.00076 0.00077 0.00075 0.00070 0.00070 0.00085 0.00079 0.00080 0.00082 0.00077 0.00077 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00023 -0.00023 -0.00022 -0.00020 -0.00021 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">2.59861 2.66028 2.04792 2.71062 2.70675 2.69556 2.73150 2.67918 2.68267 2.58059 2.05058 2.04873 2.60928 3.04426 2.57492 2.05096 2.66930 2.04960 2.04859 3.03798 3.02406 3.16390 3.07493 2.06926 2.07231 2.06889 2.07412 2.06954 2.06479 2.76290 2.74900 2.07880 2.06757 2.06316 2.06671 2.08004 2.06103 1.48132 2.11743 2.08881 2.07580 2.10609 2.09967 2.07358 2.03456 2.16653 2.08209 2.10413 2.09165 2.08737 2.10579 2.07081 2.10657 2.08532 2.08936 2.10710 2.04099 2.20819 1.99744 2.09903 2.07189 2.11225 2.08645 2.10539 2.09012 2.15393 2.07927 2.04850 2.06740 2.01556 1.68179 1.93375 2.00924 1.97868 1.50010 1.62569 1.85172 1.95105 1.89522 2.00117 1.85074 1.88588 1.87234 1.86523 1.97101 1.99699 1.86404 1.86274 1.89582 1.93826 2.03117 1.94949 1.95312 1.90806 1.91473 1.89645 1.89715 1.89333 1.89688 1.97888 1.91625 1.87876 1.89167 1.89930 -0.06641 2.97990 3.12726 -0.10962 -0.05830 3.13960 3.03159 -0.05369 0.16442 -2.97543 -2.88329 0.26004 -1.58436 0.67198 1.46370 -2.56315 -0.14567 3.00457 2.99427 -0.13867 -2.98182 0.46448 0.16155 -2.67533 0.02824 -3.10793 -3.12198 0.02503 0.01734 -3.11884 -3.11568 0.03132 0.07673 -3.12175 -3.07039 0.01431 -0.07049 3.13137 2.80305 -0.27827 -3.02103 0.77535 -0.90997 -1.33009 0.41876 -2.06804 2.52982 2.10970 0.07673 -3.11825 -3.07040 0.01780 -0.04968 3.03263 -3.13835 -0.05604 2.93166 -1.31580 0.77764 -0.86243 1.17329 -3.01645 0.98033 3.01606 -1.17368 0.98567 3.02140 -1.16835 1.33515 -2.90344 -0.72265 -1.17369 0.87090 3.05169 3.05558 -1.18301 0.99778 -2.79861 -0.75402 1.42677 1.18318 -2.99819 -0.92402 -1.11583 0.98598 3.06015 2.89508 -1.29969 0.82870 -1.13717 0.95124 3.07964</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">0.000011 0.000002 0.001645 0.000280</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.076425e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 17 18 18 18 22 22 22 26 26 27 27 27 31 31 31 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 35 36 19 20 21 23 24 25 27 31 28 29 30 32 33 34 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3751 1.4078 1.0837 1.4344 1.4323 1.4264 1.4454 1.4178 1.4196 1.3656 1.0851 1.0841 1.3808 1.611 1.3626 1.0853 1.4125 1.0846 1.0841 1.6076 1.6003 1.6742 1.6272 1.095 1.0966 1.0948 1.0976 1.0952 1.0926 1.4621 1.4547 1.1001 1.0941 1.0918 1.0937 1.1007 1.0907 0.7838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 8 18 18 18 22 22 17 17 17 19 19 20 17 17 17 23 23 24 2 2 27 26 26 26 28 28 29 26 26 26 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 35 36 22 35 36 35 36 19 20 21 20 21 21 23 24 25 24 25 25 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">121.3195 119.68 118.9345 120.67 120.3026 118.8067 116.5717 124.1334 119.2949 120.5575 119.8431 119.5976 120.6527 118.6487 120.6979 119.4803 119.7117 120.728 116.9401 126.5198 114.444 120.2656 118.7108 121.0229 119.5446 120.6298 119.7551 123.4111 119.1332 117.3703 118.4535 115.4759 96.3576 110.8002 115.1256 113.3725 85.9523 93.1479 106.0939 111.7873 108.5888 114.6574 106.0404 108.0528 107.2771 106.8698 112.9325 114.4162 106.8035 106.726 108.6228 111.0535 116.3774 111.6974 111.9046 109.3242 109.7057 108.6587 108.6988 108.4797 108.683 113.3812 109.7935 107.6454 108.3851 108.8208</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">6 6 7 7 2 2 7 7 1 1 26 26 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 3 13 13 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 35 35 35 36 36 36 8 8 8 18 18 18 35 35 35 36 36 36 2 2 2 31 31 31 2 2 2 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">3 26 3 26 5 11 5 11 4 8 4 8 27 31 27 31 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 35 36 18 22 35 36 13 15 13 15 8 16 8 16 19 20 21 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-3.8051 170.7326 179.1804 -6.2819 -3.3416 179.8855 173.6947 -3.0783 9.4224 -170.4773 -165.1959 14.9044 -90.7869 38.4909 83.8517 -146.8705 -8.3482 172.1478 171.5566 -7.9474 -170.8446 26.6185 9.2583 -153.2786 1.6187 -178.0705 -178.8761 1.4347 0.9942 -178.6956 -178.5146 1.7956 4.3974 -178.8632 -175.9198 0.8196 -4.0393 179.4143 160.5988 -15.9476 -173.0953 44.4236 -52.1391 -76.205 23.9943 -118.4868 144.9505 120.8846 4.3975 -178.6621 -175.92 1.0204 -2.8475 173.7555 -179.815 -3.2119 167.9723 -75.3878 44.5569 -49.4197 67.2201 -172.8351 56.1702 172.8101 -67.2451 56.4686 173.1084 -66.9468 76.4517 -166.3989 -41.4488 -67.2908 49.8587 174.8087 175.0235 -67.827 57.123 -160.3958 -43.2463 81.7038 67.7913 -171.7835 -52.9423 -63.9313 56.4938 175.335 165.8889 -74.4537 47.4937 -65.1431 54.5142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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 cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="-5.428899"
                                 y3="-0.418352"
                                 z3="0.592703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-4.083758"
                                 y3="-0.686285"
                                 z3="0.511562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.147876"
                                 y3="0.338288"
                                 z3="0.1507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.662836"
                                 y3="1.666415"
                                 z3="0.060116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.055658"
                                 y3="1.908619"
                                 z3="0.16731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.928316"
                                 y3="0.881937"
                                 z3="0.389042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-6.118525"
                                 y3="-1.210647"
                                 z3="0.860278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.749106"
                                 y3="0.099025"
                                 z3="-0.120421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.776481"
                                 y3="2.754689"
                                 z3="-0.148797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-5.414882"
                                 y3="2.92755"
                                 z3="0.065492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-6.994686"
                                 y3="1.065331"
                                 z3="0.455738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.438069"
                                 y3="2.533081"
                                 z3="-0.279046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.94639"
                                 y3="1.209149"
                                 z3="-0.28701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.185202"
                                 y3="3.758859"
                                 z3="-0.197705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.752774"
                                 y3="3.362087"
                                 z3="-0.419499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.111125"
                                 y3="1.070497"
                                 z3="-0.481679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a17"
                                 x3="-1.090157"
                                 y3="-1.30362"
                                 z3="-0.588215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.520247"
                                 y3="-1.40539"
                                 z3="-0.603574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.862291"
                                 y3="-2.435677"
                                 z3="-0.749257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.902871"
                                 y3="-0.835119"
                                 z3="-1.458083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.007216"
                                 y3="-1.012315"
                                 z3="0.29509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.812268"
                                 y3="-1.975592"
                                 z3="-1.858246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.527973"
                                 y3="-1.394317"
                                 z3="-2.743763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.487959"
                                 y3="-3.006992"
                                 z3="-2.035877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.904939"
                                 y3="-1.961215"
                                 z3="-1.811752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a26"
                                 x3="-3.584056"
                                 y3="-1.975485"
                                 z3="0.903111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.296318"
                                 y3="-2.014451"
                                 z3="2.33719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.21247"
                                 y3="-1.952556"
                                 z3="2.941327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.779637"
                                 y3="-2.948805"
                                 z3="2.576287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.644723"
                                 y3="-1.179323"
                                 z3="2.601905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.371006"
                                 y3="-3.125728"
                                 z3="0.478458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.768723"
                                 y3="-4.029528"
                                 z3="0.606416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.296756"
                                 y3="-3.254932"
                                 z3="1.057889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.62608"
                                 y3="-3.0274"
                                 z3="-0.57692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.876659"
                                 y3="-2.174881"
                                 z3="0.465484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.090725"
                                 y3="-2.304858"
                                 z3="0.508672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H20BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.96749999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H19BN.H/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4;/h5-10,15H,1-4H3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26;35/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4;/rA:36nC3C3C3C3C3C3HC3C3HHC3C3HHHB4CHHHCHHHNCHHHCHHHH0H/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;;s17;/rC:-5.4289,-.4184,.5927;-4.0838,-.6863,.5116;-3.1479,.3383,.1507;-3.6628,1.6664,.0601;-5.0557,1.9086,.1673;-5.9283,.8819,.389;-6.1185,-1.2106,.8603;-1.7491,.099,-.1204;-2.7765,2.7547,-.1488;-5.4149,2.9276,.0655;-6.9947,1.0653,.4557;-1.4381,2.5331,-.279;-.9464,1.2091,-.287;-3.1852,3.7589,-.1977;-.7528,3.3621,-.4195;.1111,1.0705,-.4817;-1.0902,-1.3036,-.5882;.5202,-1.4054,-.6036;.8623,-2.4357,-.7493;.9029,-.8351,-1.4581;1.0072,-1.0123,.2951;-1.8123,-1.9756,-1.8582;-1.528,-1.3943,-2.7438;-1.488,-3.007,-2.0359;-2.9049,-1.9612,-1.8118;-3.5841,-1.9755,.9031;-3.2963,-2.0145,2.3372;-4.2125,-1.9526,2.9413;-2.7796,-2.9488,2.5763;-2.6447,-1.1793,2.6019;-4.371,-3.1257,.4785;-3.7687,-4.0295,.6064;-5.2968,-3.2549,1.0579;-4.6261,-3.0274,-.5769;-1.8767,-2.1749,.4655;-1.0907,-2.3049,.5087;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20BN</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.235845"
                                 y3="-1.157863"
                                 z3="-0.299468">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.919895"
                                 y3="-0.889076"
                                 z3="-0.009981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.43556"
                                 y3="0.459627"
                                 z3="0.037628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a4"
                                 x3="-1.417807"
                                 y3="1.491366"
                                 z3="-0.051923">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a5"
                                 x3="-2.771089"
                                 y3="1.176106"
                                 z3="-0.333605">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.167387"
                                 y3="-0.120705"
                                 z3="-0.494861">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-2.577711"
                                 y3="-2.185784"
                                 z3="-0.337131">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.95872"
                                 y3="0.815805"
                                 z3="0.165814">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.037736"
                                 y3="2.846053"
                                 z3="0.132406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a10"
                                 x3="-3.485737"
                                 y3="1.987905"
                                 z3="-0.42242">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-4.199175"
                                 y3="-0.360536"
                                 z3="-0.725341">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.264228"
                                 y3="3.165059"
                                 z3="0.378472">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.246418"
                                 y3="2.150267"
                                 z3="0.368102">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-1.801901"
                                 y3="3.614719"
                                 z3="0.077574">
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                              </property>
                           </atom>
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                                 id="a15"
                                 x3="0.558453"
                                 y3="4.196599"
                                 z3="0.539602">
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                              </property>
                           </atom>
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                                 id="a16"
                                 x3="2.280779"
                                 y3="2.455463"
                                 z3="0.47951">
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                           </atom>
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                                 x3="2.224698"
                                 y3="-0.107615"
                                 z3="-0.240453">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a18"
                                 x3="3.691314"
                                 y3="0.394148"
                                 z3="0.208171">
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                                 id="a19"
                                 x3="4.451297"
                                 y3="-0.379743"
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                                 x3="3.986249"
                                 y3="1.237996"
                                 z3="-0.426439">
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                                 y3="0.124308"
                                 z3="-2.425334">
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                           </atom>
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                                 x3="2.903197"
                                 y3="-1.474632"
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                                 y3="-1.098078"
                                 z3="-2.009807">
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                                 y3="-1.957458"
                                 z3="0.365051">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-0.088398"
                                 y3="-2.202823"
                                 z3="1.806523">
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                           </atom>
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                                 id="a28"
                                 x3="-1.058654"
                                 y3="-2.6157"
                                 z3="2.11682">
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                              </property>
                           </atom>
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                                 id="a29"
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                                 y3="-2.910657"
                                 z3="2.081459">
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                                 y3="-1.267276"
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                                 x3="-0.158954"
                                 y3="-3.19228"
                                 z3="-0.398192">
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                                 y3="-3.816652"
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                                 z3="-1.464006">
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                           </atom>
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                                 y3="-1.415451"
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                                 y3="-1.254326"
                                 z3="0.688693">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H20BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.96749999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H19BN.H/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4;/h5-10,15H,1-4H3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26;35/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4;/rA:36nC3C3C3C3C3C3HC3C3HHC3C3HHHB4CHHHCHHHNCHHHCHHHH0H/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;;s17;/rC:-2.2358,-1.1579,-.2995;-.9199,-.8891,-.01;-.4356,.4596,.0376;-1.4178,1.4914,-.0519;-2.7711,1.1761,-.3336;-3.1674,-.1207,-.4949;-2.5777,-2.1858,-.3371;.9587,.8158,.1658;-1.0377,2.8461,.1324;-3.4857,1.9879,-.4224;-4.1992,-.3605,-.7253;.2642,3.1651,.3785;1.2464,2.1503,.3681;-1.8019,3.6147,.0776;.5585,4.1966,.5396;2.2808,2.4555,.4795;2.2247,-.1076,-.2405;3.6913,.3941,.2082;4.4513,-.3797,.0558;3.9862,1.238,-.4264;3.7562,.7302,1.2484;2.1512,-.7003,-1.7335;2.3618,.1243,-2.4253;2.9032,-1.4746,-1.9216;1.1705,-1.0981,-2.0098;-.035,-1.9575,.3651;-.0884,-2.2028,1.8065;-1.0587,-2.6157,2.1168;.6993,-2.9107,2.0815;.0822,-1.2673,2.3429;-.159,-3.1923,-.3982;.7168,-3.8167,-.2001;-1.0532,-3.776,-.1355;-.1867,-2.9646,-1.464;1.6527,-1.4155,.4306;2.3902,-1.2543,.6887;</scalar>
                        </formula>
                     </molecule>
                  </module>
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6106377 0.5791726 0.3477964</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.state">
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                  </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                     </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="492">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="492">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   H  1S|2S|3S|4S|5PX|5PY|5PZ|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   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|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  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|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14  H  1S|2S|3S|4S|5PX|5PY|5PZ|15  H  1S|2S|3S|4S|5PX|5PY|5PZ|16  H  1S|2S|3S|4S|5PX|5PY|5PZ|17  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|18  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|19  H  1S|2S|3S|4S|5PX|5PY|5PZ|20  H  1S|2S|3S|4S|5PX|5PY|5PZ|21  H  1S|2S|3S|4S|5PX|5PY|5PZ|22  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|23  H  1S|2S|3S|4S|5PX|5PY|5PZ|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  H  1S|2S|3S|4S|5PX|5PY|5PZ|26  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|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|31  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32  H  1S|2S|3S|4S|5PX|5PY|5PZ|33  H  1S|2S|3S|4S|5PX|5PY|5PZ|34  H  1S|2S|3S|4S|5PX|5PY|5PZ|35  H  1S|2S|3S|4S|5PX|5PY|5PZ|36  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </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="36">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</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="36">C C C C C C H C C H H C C H H H B C H H H C H H H N C H H H C H H H H H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="36">-0.335935 0.159688 -0.095494 0.401448 -0.248374 -0.542954 0.164367 0.232418 -0.195036 0.186126 0.233514 -0.576450 -0.132930 0.208361 0.225997 0.191579 -0.412923 -0.616552 0.173662 0.167915 0.166818 -0.534672 0.190921 0.150422 0.157413 -0.000018 -0.476900 0.186574 0.186722 0.194430 -0.296485 0.191401 0.145723 0.202157 0.173321 0.173746</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5115 -2.5926 1.2224</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2404</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.9232 -86.1749 -103.3750</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8302 3.0833 -2.0580</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.0988 9.6494 -7.5506 -0.8302 3.0833 -2.0580</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.2883 -11.0264 11.1547 -7.5049 -3.4791 -3.1763 -0.2817 -12.3914 6.0939 -2.7624</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2328.8149 -1941.3586 -521.5320 -22.3171 32.9825 -8.5252 6.2700 6.6505 -20.5172 -684.5743 -501.0682 -449.9069 -10.5347 12.7944 8.1283</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="-5.439628"
                                 y3="-0.430791"
                                 z3="0.520129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-4.090919"
                                 y3="-0.69712"
                                 z3="0.488174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.149743"
                                 y3="0.331625"
                                 z3="0.151469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.661375"
                                 y3="1.660141"
                                 z3="0.062154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.05721"
                                 y3="1.900667"
                                 z3="0.124127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.93414"
                                 y3="0.869289"
                                 z3="0.303245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-6.137487"
                                 y3="-1.223365"
                                 z3="0.763549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.745513"
                                 y3="0.096279"
                                 z3="-0.097657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.768364"
                                 y3="2.751602"
                                 z3="-0.100698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-5.414535"
                                 y3="2.920084"
                                 z3="0.021227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-7.002792"
                                 y3="1.049531"
                                 z3="0.332497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.426502"
                                 y3="2.533283"
                                 z3="-0.192264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.936483"
                                 y3="1.208723"
                                 z3="-0.217979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.175882"
                                 y3="3.756533"
                                 z3="-0.145048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.737183"
                                 y3="3.364322"
                                 z3="-0.295088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.124309"
                                 y3="1.073121"
                                 z3="-0.395563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a17"
                                 x3="-1.082821"
                                 y3="-1.270986"
                                 z3="-0.633022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.520539"
                                 y3="-1.37675"
                                 z3="-0.683016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.854793"
                                 y3="-2.40482"
                                 z3="-0.857316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.883037"
                                 y3="-0.791437"
                                 z3="-1.536584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.031134"
                                 y3="-1.000687"
                                 z3="0.209439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.848586"
                                 y3="-1.977569"
                                 z3="-1.847596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.606579"
                                 y3="-1.405617"
                                 z3="-2.752571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.513264"
                                 y3="-3.005191"
                                 z3="-2.023414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.937447"
                                 y3="-1.976564"
                                 z3="-1.756759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a26"
                                 x3="-3.596648"
                                 y3="-1.975541"
                                 z3="0.904041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.276259"
                                 y3="-1.976094"
                                 z3="2.330569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.178061"
                                 y3="-1.883836"
                                 z3="2.953755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.767598"
                                 y3="-2.910206"
                                 z3="2.587039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.607065"
                                 y3="-1.143942"
                                 z3="2.557902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.399015"
                                 y3="-3.130702"
                                 z3="0.532591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.801142"
                                 y3="-4.034538"
                                 z3="0.679937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.316418"
                                 y3="-3.236174"
                                 z3="1.131593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.67232"
                                 y3="-3.067066"
                                 z3="-0.521341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.779318"
                                 y3="-2.27511"
                                 z3="0.51139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.003671"
                                 y3="-2.379034"
                                 z3="0.556015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H20BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.96749999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H18BN.2H/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4;;/h5-10H,1-4H3;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26;35;36/E:(1,2)(3,4);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;;/rA:36nC3C3C3C3C3C3HC3C3HHC3C3HHHBCHHHCHHHNCHHHCHHHH0H0/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;;;/rC:-5.4396,-.4308,.5201;-4.0909,-.6971,.4882;-3.1497,.3316,.1515;-3.6614,1.6601,.0622;-5.0572,1.9007,.1241;-5.9341,.8693,.3032;-6.1375,-1.2234,.7635;-1.7455,.0963,-.0977;-2.7684,2.7516,-.1007;-5.4145,2.9201,.0212;-7.0028,1.0495,.3325;-1.4265,2.5333,-.1923;-.9365,1.2087,-.218;-3.1759,3.7565,-.145;-.7372,3.3643,-.2951;.1243,1.0731,-.3956;-1.0828,-1.271,-.633;.5205,-1.3767,-.683;.8548,-2.4048,-.8573;.883,-.7914,-1.5366;1.0311,-1.0007,.2094;-1.8486,-1.9776,-1.8476;-1.6066,-1.4056,-2.7526;-1.5133,-3.0052,-2.0234;-2.9374,-1.9766,-1.7568;-3.5966,-1.9755,.904;-3.2763,-1.9761,2.3306;-4.1781,-1.8838,2.9538;-2.7676,-2.9102,2.587;-2.6071,-1.1439,2.5579;-4.399,-3.1307,.5326;-3.8011,-4.0345,.6799;-5.3164,-3.2362,1.1316;-4.6723,-3.0671,-.5213;-1.7793,-2.2751,.5114;-1.0037,-2.379,.556;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.375125 0.000000 2.441468 1.434399 0.000000 2.782790 2.433656 1.426428 0.000000 2.395570 2.795487 2.470035 1.417762 0.000000 1.407760 2.425964 2.839892 2.418477 1.365588 0.000000 1.083713 2.131010 3.423339 3.864931 3.366814 2.152308 0.000000 3.782321 2.544329 1.445446 2.478252 3.777876 4.278185 4.666109 0.000000 4.201036 3.740268 2.462788 1.419605 2.452235 3.705187 5.281882 2.845518 0.000000 3.387904 3.879970 3.441855 2.159329 1.085118 2.134311 4.271051 4.631386 2.654331 0.000000 2.161027 3.399122 3.923538 3.407492 2.133809 1.084140 2.469942 5.360290 4.584222 2.473545 0.000000 5.039685 4.242360 2.816915 2.412833 3.698966 4.830446 6.100767 2.459616 1.362586 4.012430 5.794127 0.000000 4.848827 3.752513 2.409214 2.776201 4.192400 5.036216 5.824851 1.380774 2.397920 4.799888 6.093314 1.412530 0.000000 4.806318 4.590565 3.437819 2.161827 2.656330 4.018101 5.864813 3.930097 1.085322 2.395592 4.711810 2.135158 3.392870 0.000000 6.097578 5.325069 3.900911 3.403345 4.580466 5.795823 7.164556 3.425757 2.130472 4.709036 6.708948 1.084601 2.166166 2.474590 0.000000 5.835892 4.656489 3.401246 3.858173 5.272860 6.102023 6.769599 2.130540 3.357350 5.853526 7.164230 2.139724 1.084067 4.260835 2.449871 0.000000 4.584479 3.261143 2.730559 3.965314 5.140858 5.384484 5.244265 1.610959 4.393818 6.062743 6.431414 3.845107 2.518458 5.467629 4.660445 2.647336 0.000000 6.153535 4.806156 4.133507 5.221723 6.519527 6.905092 6.815085 2.765403 5.310299 7.360968 7.969858 4.395472 3.003971 6.348507 4.920378 2.498299 1.607623 0.000000 6.738982 5.402467 4.953997 6.145332 7.379175 7.626028 7.274271 3.687027 6.347316 8.272298 8.665439 5.480097 4.083517 7.397022 6.011113 3.583698 2.256155 1.095003 0.000000 6.658545 5.371106 4.513768 5.405356 6.729927 7.253750 7.400333 3.125352 5.286551 7.474060 8.310772 4.265552 3.008323 6.252618 4.629985 2.313909 2.216075 1.096619 1.750773 0.000000 6.503235 5.138606 4.388410 5.396419 6.744855 7.212534 7.193451 3.001234 5.349022 7.546821 8.292316 4.323226 2.989262 6.360486 4.736538 2.342869 2.291639 1.094809 1.772189 1.764742 0.000000 4.571021 3.481872 3.319887 4.490688 5.405893 5.424249 5.077556 2.715467 5.124715 6.339992 6.362546 4.823491 3.693242 6.127015 5.672856 3.912470 1.600264 2.707394 2.910576 2.994228 3.671304 0.000000 5.133528 4.144435 3.719248 4.641522 5.577971 5.765500 5.738069 3.053451 5.066029 6.395793 6.683151 4.701333 3.702426 5.992469 5.435751 3.833484 2.187449 2.967916 3.263242 2.837962 3.986854 1.097577 0.000000 5.339801 4.275461 4.306102 5.543401 6.421754 6.322111 5.685551 3.658086 6.197804 7.383045 7.219834 5.833981 4.620535 7.212036 6.645307 4.686595 2.264053 2.929990 2.707014 3.298480 3.934162 1.095152 1.760402 0.000000 3.719482 2.829700 3.002356 4.130150 4.802505 4.617648 4.142405 2.910327 5.012652 5.768394 5.481722 5.006927 4.064204 5.960106 5.958415 4.530759 2.280408 3.670200 3.920903 4.006132 4.535185 1.092644 1.757506 1.776928 0.000000 2.435204 1.432344 2.467611 3.732445 4.215032 3.730668 2.653558 2.953394 4.903207 5.296340 4.591246 5.122589 4.298249 5.842457 6.174835 4.982853 3.029568 4.452924 4.806452 5.237015 4.780081 3.259943 4.201904 3.737734 2.741241 0.000000 3.216493 2.386182 3.176485 4.303049 4.803067 4.389827 3.347951 3.540367 5.340424 5.820468 5.199399 5.488240 4.702415 6.245140 6.470010 5.319151 3.753827 4.884321 5.235648 5.801554 4.899413 4.415350 5.380668 4.808779 4.101347 1.462064 0.000000 3.102487 2.737695 3.717326 4.603052 4.806471 4.205795 3.012071 4.375987 5.727496 5.762485 4.843009 6.081074 5.489230 6.513118 7.066668 6.202573 4.777140 5.963228 6.334454 6.853553 5.953733 5.337435 6.277210 5.755935 4.872029 2.132552 1.100054 0.000000 4.190389 3.324780 4.072777 5.297353 5.869647 5.433902 4.186490 4.158269 6.267376 6.897967 6.220880 6.257367 5.309113 7.216398 7.197149 5.755513 3.986766 4.884322 5.024014 5.900897 4.871305 4.623892 5.667732 4.778980 4.446247 2.096045 1.094110 1.782505 0.000000 3.561534 2.585584 2.874495 3.899129 4.603924 4.495110 3.961047 3.054900 4.719050 5.552740 5.393160 4.741216 4.003922 5.625313 5.653358 4.593335 3.538567 4.509951 5.023742 5.391649 4.332700 4.547377 5.410228 5.064494 4.406667 2.099068 1.091778 1.781060 1.773784 0.000000 2.893536 2.453409 3.700493 4.870072 5.090652 4.290587 2.591053 4.225127 6.136903 6.156686 4.928898 6.437545 5.602062 7.027749 7.501960 6.244522 3.976725 5.362468 5.482814 6.136263 5.841910 3.674193 4.643910 3.857003 2.951159 1.454705 2.413799 2.732312 2.632659 3.355620 0.000000 3.961966 3.355459 4.446008 5.729796 6.092068 5.360887 3.656254 4.679094 6.908526 7.169638 6.018226 7.038177 6.041880 7.859538 8.067320 6.531006 4.092719 5.253419 5.166900 6.113281 5.725077 3.798950 4.848654 3.688095 3.304348 2.081228 2.690219 3.152433 2.443229 3.648029 1.093656 0.000000 2.873890 2.891821 4.287693 5.277950 5.241117 4.233505 2.204770 5.036632 6.623034 6.256361 4.674363 7.083126 6.384534 7.423588 8.159127 7.106597 4.989906 6.389079 6.536876 7.178380 6.792583 4.741889 5.674554 4.946857 3.948253 2.144431 2.680968 2.538689 2.953143 3.708421 1.100706 1.771282 0.000000 2.936557 2.640794 3.784444 4.869184 5.024255 4.215095 2.682701 4.330411 6.136684 6.057329 4.806923 6.481322 5.686025 6.995886 7.543159 6.337556 4.015330 5.463433 5.576776 6.088612 6.110102 3.304456 4.139754 3.498526 2.392747 2.092896 3.357469 3.704135 3.648917 4.176772 1.090650 1.771447 1.782035 0.000000 4.098715 2.798944 2.966930 4.385219 5.322750 5.214702 4.490366 2.448584 5.159525 6.359646 6.194346 4.872397 3.657791 6.225915 5.791342 3.956893 1.674231 2.742809 2.971316 3.672004 3.100640 2.378685 3.382203 2.651232 2.564155 1.883243 2.374796 3.445607 2.385029 2.480507 2.755958 2.685474 3.717441 3.172253 0.000000 4.845066 3.516325 3.480942 4.860270 5.910462 5.909740 5.266375 2.665482 5.465240 6.915373 6.913355 4.986941 3.670910 6.546387 5.812189 3.754359 1.627220 2.205219 2.334964 3.234053 2.482013 2.579225 3.501111 2.702816 3.041446 2.647161 2.911367 4.008882 2.742014 2.846731 3.477631 3.252982 4.434610 3.884981 0.783850 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20BN</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.306561"
                                 y3="-0.990554"
                                 z3="-0.337766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.980258"
                                 y3="-0.825534"
                                 z3="-0.014257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.397196"
                                 y3="0.483994"
                                 z3="0.037464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.296819"
                                 y3="1.587103"
                                 z3="-0.054885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.66418"
                                 y3="1.378006"
                                 z3="-0.365774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.151156"
                                 y3="0.115549"
                                 z3="-0.549858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-2.727239"
                                 y3="-1.988161"
                                 z3="-0.385148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.019622"
                                 y3="0.736227"
                                 z3="0.172807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.819557"
                                 y3="2.907423"
                                 z3="0.155481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.314383"
                                 y3="2.241688"
                                 z3="-0.459427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-4.192433"
                                 y3="-0.044706"
                                 z3="-0.805628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.497964"
                                 y3="3.126601"
                                 z3="0.425181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.40335"
                                 y3="2.042633"
                                 z3="0.402139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.52413"
                                 y3="3.731218"
                                 z3="0.101957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.864959"
                                 y3="4.130683"
                                 z3="0.608195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.456741"
                                 y3="2.270544"
                                 z3="0.518867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a17"
                                 x3="2.215504"
                                 y3="-0.238049"
                                 z3="-0.291781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.722859"
                                 y3="0.157334"
                                 z3="0.103194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.419584"
                                 y3="-0.668433"
                                 z3="-0.074897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.051306"
                                 y3="0.97661"
                                 z3="-0.547561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.851077"
                                 y3="0.492325"
                                 z3="1.137577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.043155"
                                 y3="-0.897279"
                                 z3="-1.73973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.278467"
                                 y3="-0.117075"
                                 z3="-2.474975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.741052"
                                 y3="-1.722015"
                                 z3="-1.91892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.030483"
                                 y3="-1.242796"
                                 z3="-1.961053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a26"
                                 x3="-0.18964"
                                 y3="-1.949505"
                                 z3="0.389749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.230051"
                                 y3="-2.12577"
                                 z3="1.840586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.227665"
                                 y3="-2.431252"
                                 z3="2.189249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.492948"
                                 y3="-2.89339"
                                 z3="2.132321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.041348"
                                 y3="-1.189817"
                                 z3="2.332841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.438147"
                                 y3="-3.199823"
                                 z3="-0.311048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.381114"
                                 y3="-3.891354"
                                 z3="-0.094993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.376655"
                                 y3="-3.690055"
                                 z3="-0.010333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.463246"
                                 y3="-3.021612"
                                 z3="-1.386748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.658625"
                                 y3="-1.604968"
                                 z3="0.498451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.389859"
                                 y3="-1.476117"
                                 z3="0.749677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H20BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.96749999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H18BN.2H/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4;;/h5-10H,1-4H3;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26;35;36/E:(1,2)(3,4);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;;/rA:36nC3C3C3C3C3C3HC3C3HHC3C3HHHBCHHHCHHHNCHHHCHHHH0H0/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;;;/rC:-2.3066,-.9906,-.3378;-.9803,-.8255,-.0143;-.3972,.484,.0375;-1.2968,1.5871,-.0549;-2.6642,1.378,-.3658;-3.1512,.1155,-.5499;-2.7272,-1.9882,-.3851;1.0196,.7362,.1728;-.8196,2.9074,.1555;-3.3144,2.2417,-.4594;-4.1924,-.0447,-.8056;.498,3.1266,.4252;1.4034,2.0426,.4021;-1.5241,3.7312,.102;.865,4.1307,.6082;2.4567,2.2705,.5189;2.2155,-.238,-.2918;3.7229,.1573,.1032;4.4196,-.6684,-.0749;4.0513,.9766,-.5476;3.8511,.4923,1.1376;2.0432,-.8973,-1.7397;2.2785,-.1171,-2.475;2.7411,-1.722,-1.9189;1.0305,-1.2428,-1.9611;-.1896,-1.9495,.3897;-.2301,-2.1258,1.8406;-1.2277,-2.4313,2.1892;.4929,-2.8934,2.1323;.0413,-1.1898,2.3328;-.4381,-3.1998,-.311;.3811,-3.8914,-.095;-1.3767,-3.6901,-.0103;-.4632,-3.0216,-1.3867;1.6586,-1.605,.4985;2.3899,-1.4761,.7497;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6093430 0.5789316 0.3491499</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <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=111111111111111111111111111111111111</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 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   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  0 Test12= 2.49D-14 1.00D-09 XBig12= 1.44D-01 6.74D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    53 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  1 Test12= 2.49D-14 1.00D-09 XBig12= 1.18D-02 2.06D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  2 Test12= 2.49D-14 1.00D-09 XBig12= 3.91D-04 3.18D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  3 Test12= 2.49D-14 1.00D-09 XBig12= 4.74D-06 2.20D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  4 Test12= 2.49D-14 1.00D-09 XBig12= 3.86D-08 1.82D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  5 Test12= 2.49D-14 1.00D-09 XBig12= 3.06D-10 1.43D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">103 vectors produced by pass  6 Test12= 2.49D-14 1.00D-09 XBig12= 2.14D-12 9.47D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">41 vectors produced by pass  7 Test12= 2.49D-14 1.00D-09 XBig12= 1.35D-14 9.65D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 2.49D-14 1.00D-09 XBig12= 9.30D-17 1.01D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 8.05D-16</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   775 with   111 vectors.</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.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">244.665 12.776 243.771 15.594 6.289 154.812</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">6 6 6 6 6 6 1 6 6 1 1 6 6 1 1 1 5 6 1 1 1 6 1 1 1 7 6 1 1 1 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045385 0.000026652 0.000006630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000044346 -0.000009278 0.000019961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070582 0.000010316 -0.000039036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041438 -0.000016531 0.000021295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015442 0.000013955 -0.000000966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022051 -0.000024766 -0.000013805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004018 -0.000039861 0.000014394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000044523 0.000018558 -0.000025071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001231 -0.000001116 -0.000005564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023221 -0.000007644 -0.000009421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009655 0.000002936 -0.000003764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004273 0.000003470 0.000018269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002661 -0.000010352 -0.000003487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014332 0.000001398 -0.000003224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002334 -0.000001168 -0.000001083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003866 -0.000000408 -0.000008018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041340 0.000026918 0.000022607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012859 -0.000019960 0.000009916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002320 0.000007701 -0.000001848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004731 0.000011513 -0.000001150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000548 0.000006864 0.000007955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008370 -0.000015300 -0.000013161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015180 0.000023171 -0.000006886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009283 -0.000000274 0.000005573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003998 0.000003324 0.000023858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000051409 0.000025816 -0.000022861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014551 0.000001253 0.000003583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010481 -0.000001158 -0.000000252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031725 -0.000020921 0.000039202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006894 0.000002900 0.000010361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020080 -0.000004272 -0.000000548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009048 0.000011531 0.000014454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010782 0.000015084 -0.000006043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019704 0.000009946 -0.000009679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004710273 0.000731693 -0.000265745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004685170 -0.000781992 0.000223552</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.004710273</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000648663</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-625.057828650</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT314316.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-01-18T19:37:40.000</scalar>
               </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="16">1 2 3 4 5 6 8 9 12 13 17 18 22 26 27 31</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </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="492">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="492">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   H  1S|2S|3S|4S|5PX|5PY|5PZ|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   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|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  H  1S|2S|3S|4S|5PX|5PY|5PZ|12  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|13  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14  H  1S|2S|3S|4S|5PX|5PY|5PZ|15  H  1S|2S|3S|4S|5PX|5PY|5PZ|16  H  1S|2S|3S|4S|5PX|5PY|5PZ|17  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|18  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|19  H  1S|2S|3S|4S|5PX|5PY|5PZ|20  H  1S|2S|3S|4S|5PX|5PY|5PZ|21  H  1S|2S|3S|4S|5PX|5PY|5PZ|22  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|23  H  1S|2S|3S|4S|5PX|5PY|5PZ|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  H  1S|2S|3S|4S|5PX|5PY|5PZ|26  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|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|31  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32  H  1S|2S|3S|4S|5PX|5PY|5PZ|33  H  1S|2S|3S|4S|5PX|5PY|5PZ|34  H  1S|2S|3S|4S|5PX|5PY|5PZ|35  H  1S|2S|3S|4S|5PX|5PY|5PZ|36  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="492">1.10436 0.88466 0.23370 0.23091 0.17890 0.75094 0.51944 0.52281 0.44838 0.45187 0.16920 0.23902 0.36612 0.08519 -0.16051 0.12967 0.09549 0.00501 0.01006 0.00510 0.01907 0.01682 1.10451 0.88468 0.22946 0.21393 0.18191 0.75627 0.51938 0.50461 0.45378 0.41020 0.12669 0.12350 0.35173 0.02950 -0.01716 0.06387 -0.15790 0.00754 0.01174 0.01375 0.03149 0.02975 1.10445 0.88482 0.23057 0.22813 0.17062 0.75799 0.53319 0.52634 0.44211 0.41891 0.17780 0.18014 0.37145 -0.04496 -0.02275 -0.01452 0.09496 0.00444 0.01013 0.00920 0.02091 0.02509 1.10441 0.88483 0.23159 0.23361 0.16974 0.76002 0.53056 0.53398 0.44230 0.37795 0.17130 0.18085 0.34274 -0.13424 -0.15099 -0.10976 -0.05334 0.00520 0.01060 0.01104 0.02292 0.02313 1.10440 0.88466 0.22767 0.23923 0.17339 0.75461 0.51997 0.52766 0.43862 0.45898 0.19545 0.21230 0.35879 0.04776 0.04615 -0.00019 0.02386 0.00470 0.00753 0.00793 0.01715 0.02108 1.10440 0.88467 0.22740 0.24066 0.17218 0.75407 0.51591 0.53458 0.43713 0.44370 0.25832 0.15429 0.36330 0.26834 0.07877 0.03878 0.02614 0.00398 0.00479 0.01250 0.02104 0.01752 0.27262 0.49152 0.05259 -0.00539 0.00585 0.01353 0.00607 1.10451 0.88471 0.22549 0.23828 0.16136 0.75421 0.52816 0.54114 0.41332 0.48651 0.16776 0.22971 0.35549 -0.12663 -0.02518 -0.12748 -0.13169 0.00416 0.00811 0.00880 0.01920 0.01551 1.10440 0.88465 0.24037 0.22740 0.17208 0.75607 0.52912 0.52015 0.43543 0.45046 0.20352 0.20725 0.36021 -0.01770 -0.00835 -0.01166 0.04556 0.00476 0.00882 0.00639 0.01575 0.02289 0.27218 0.49446 0.04219 -0.02062 0.00810 0.01072 0.00592 0.27231 0.49533 0.02520 -0.05087 0.01384 0.00443 0.00634 1.10440 0.88465 0.24065 0.22949 0.17019 0.75483 0.53224 0.52058 0.43316 0.45152 0.16894 0.24022 0.36274 0.30025 0.02313 0.10576 0.02252 0.00416 0.01071 0.00512 0.01966 0.01961 1.10444 0.88465 0.23015 0.23896 0.16673 0.75649 0.52252 0.52959 0.42417 0.46712 0.26017 0.16306 0.36853 -0.01251 0.02457 -0.05743 0.00401 0.00403 0.00393 0.01099 0.02181 0.01932 0.27226 0.49372 0.03881 -0.03985 0.00856 0.01031 0.00580 0.27246 0.49577 0.02868 -0.04731 0.00540 0.01306 0.00601 0.27454 0.48636 0.05445 -0.03769 0.01468 0.00463 0.00584 1.13275 0.85439 0.19306 0.10252 0.14963 0.64096 0.42583 0.26287 0.35210 0.26899 0.09646 0.10737 0.12565 0.32861 0.13770 0.00598 0.03675 0.02441 0.02639 0.03182 0.02726 0.02578 1.10424 0.88491 0.22487 0.21160 0.21118 0.72360 0.53026 0.49889 0.49900 0.52031 0.37065 0.37737 0.34897 0.11853 -0.03840 0.02660 -0.00874 0.00867 0.00346 0.00775 0.00371 0.00893 0.26971 0.48142 0.05885 -0.00630 0.00892 0.00934 0.00523 0.26766 0.48215 0.05196 -0.00027 0.00700 0.00945 0.00769 0.27030 0.47816 0.06323 -0.00030 0.00607 0.00559 0.01160 1.10424 0.88490 0.21206 0.21156 0.22433 0.72745 0.49950 0.50154 0.52767 0.49296 0.35166 0.35176 0.36693 0.07843 -0.00984 0.02387 -0.05335 0.00543 0.00428 0.00806 0.00538 0.00923 0.26681 0.48520 0.05255 -0.02150 0.00545 0.00892 0.00965 0.26971 0.48542 0.06197 0.00740 0.00803 0.00929 0.00630 0.27143 0.47577 0.08173 -0.01939 0.01200 0.00592 0.00637 1.09536 0.89601 0.32245 0.23504 0.23230 0.83893 0.69790 0.55544 0.55305 0.72804 0.59980 0.33846 0.33927 -0.40451 -0.00326 -0.04676 -0.08403 0.00945 0.00490 0.00816 0.00438 0.00770 1.10439 0.88484 0.22331 0.22672 0.18470 0.73964 0.52710 0.53188 0.45671 0.49206 0.35806 0.36251 0.14881 0.14652 0.03751 0.02048 -0.02995 0.01886 0.01669 0.01230 0.00736 0.00998 0.27167 0.47756 0.05393 -0.00585 0.01166 0.00528 0.00385 0.27299 0.47765 0.03963 0.00256 0.00852 0.00876 0.00373 0.27245 0.47069 0.03140 0.01549 0.00540 0.01116 0.00481 1.10436 0.88487 0.22187 0.19644 0.21830 0.73677 0.52355 0.47928 0.51623 0.49968 0.34000 0.21344 0.30292 0.04200 0.00091 -0.01756 -0.01942 0.01661 0.00383 0.01212 0.01021 0.02234 0.27283 0.48082 0.04103 -0.00501 0.00938 0.00705 0.00469 0.27244 0.48118 0.07477 0.00761 0.01101 0.00548 0.00479 0.27291 0.47323 0.03469 -0.00075 0.00494 0.00366 0.01292 0.23997 0.44411 0.22781 -0.05344 0.02082 0.00363 0.00280 0.25875 0.52722 0.09709 -0.04232 0.01194 0.00273 0.00362</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">C C C C C C H C C H H C C H H H B C H H H C H H H N C H H H C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.306213 0.126792 -0.109010 0.411537 -0.271698 -0.562465 0.163205 0.264534 -0.157578 0.187063 0.233412 -0.604520 -0.135310 0.210384 0.225944 0.197194 -0.357294 -0.636375 0.172823 0.174372 0.165354 -0.528054 0.192914 0.151865 0.166177 0.071898 -0.480461 0.181907 0.186179 0.188601 -0.308774 0.189197 0.142723 0.198398 0.114303 0.140975</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">54 55 56 57 58 59 60 61 62 63</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">-0.370764 -0.359617 -0.320568 -0.318016 -0.281730 0.014106 0.037752 0.044098 0.046783 0.048098</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.391673 1.209631 1.276044 1.429930 1.306007 1.234878 0.159195 1.141079 0.141873 0.237537</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.221576667642D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3351 -2.0058 1.0810</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6409</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.0035 -86.8258 -103.1718</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1429 2.8981 -1.9457</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3365 8.8412 -7.5048 0.1429 2.8981 -1.9457</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.1524 -5.7222 10.2987 -7.9693 -0.5267 -4.1173 -0.1856 -11.3544 6.6490 -1.7698</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2311.4773 -1942.4132 -532.8300 -8.2217 35.5057 -5.7117 6.6144 3.2372 -20.4207 -682.9047 -495.0699 -452.8562 -8.9847 15.5926 10.1319</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="429">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="58">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-625.0578287</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.164E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.742E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.2513911,5.0561545,-5.3075456,1.647795,-0.310547,-3.8339326</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5963417 -0.513161 0.6786783</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-5.43962833"
                        y3="-0.43079078"
                        z3="0.52012857">
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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">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000336 0.000000760 0.000000269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000630 0.000001402 -0.000001304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000908 -0.000000678 0.000006904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000368 0.000000267 0.000000707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000178 0.000000352 0.000000749</array>
                     </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>
                     <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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                        id="a2"
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                        id="a36"
                        x3="-1.00367054"
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.96749999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H18BN.2H/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4;;/h5-10H,1-4H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26;35;36/E:(1,2)(3,4);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;;/rA:36nC3C3C3C3C3C3HC3C3HHC3C3HHHBCHHHCHHHNCHHHCHHHH0H0/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;;;/rC:-5.4396,-.4308,.5201;-4.0909,-.6971,.4882;-3.1497,.3316,.1515;-3.6614,1.6601,.0622;-5.0572,1.9007,.1241;-5.9341,.8693,.3032;-6.1375,-1.2234,.7635;-1.7455,.0963,-.0977;-2.7684,2.7516,-.1007;-5.4145,2.9201,.0212;-7.0028,1.0495,.3325;-1.4265,2.5333,-.1923;-.9365,1.2087,-.218;-3.1759,3.7565,-.145;-.7372,3.3643,-.2951;.1243,1.0731,-.3956;-1.0828,-1.271,-.633;.5205,-1.3768,-.683;.8548,-2.4048,-.8573;.883,-.7914,-1.5366;1.0311,-1.0007,.2094;-1.8486,-1.9776,-1.8476;-1.6066,-1.4056,-2.7526;-1.5133,-3.0052,-2.0234;-2.9374,-1.9766,-1.7568;-3.5966,-1.9755,.904;-3.2763,-1.9761,2.3306;-4.1781,-1.8838,2.9538;-2.7676,-2.9102,2.587;-2.6071,-1.1439,2.5579;-4.399,-3.1307,.5326;-3.8011,-4.0345,.6799;-5.3164,-3.2362,1.1316;-4.6723,-3.0671,-.5213;-1.7793,-2.2751,.5114;-1.0037,-2.379,.556;</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-IRENE5961</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">me_naphthalene_ts1</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20BN)]</scalar>
               </parameter>
               <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="-5.439628"
                        y3="-0.430791"
                        z3="0.520129">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-4.090919"
                        y3="-0.69712"
                        z3="0.488174">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.149743"
                        y3="0.331625"
                        z3="0.151469">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.661375"
                        y3="1.660141"
                        z3="0.062154">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.05721"
                        y3="1.900667"
                        z3="0.124127">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.93414"
                        y3="0.869289"
                        z3="0.303245">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-6.137487"
                        y3="-1.223365"
                        z3="0.763549">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.745513"
                        y3="0.096279"
                        z3="-0.097657">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.768364"
                        y3="2.751602"
                        z3="-0.100698">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-5.414535"
                        y3="2.920084"
                        z3="0.021227">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="-7.002792"
                        y3="1.049531"
                        z3="0.332497">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.426502"
                        y3="2.533283"
                        z3="-0.192264">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.936483"
                        y3="1.208723"
                        z3="-0.217979">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.175882"
                        y3="3.756533"
                        z3="-0.145048">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.737183"
                        y3="3.364322"
                        z3="-0.295088">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="0.124309"
                        y3="1.073121"
                        z3="-0.395563">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a17"
                        x3="-1.082821"
                        y3="-1.270986"
                        z3="-0.633022">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="0.520539"
                        y3="-1.37675"
                        z3="-0.683016">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="0.854793"
                        y3="-2.40482"
                        z3="-0.857316">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="0.883037"
                        y3="-0.791437"
                        z3="-1.536584">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="1.031134"
                        y3="-1.000687"
                        z3="0.209439">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.848586"
                        y3="-1.977569"
                        z3="-1.847596">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.606579"
                        y3="-1.405617"
                        z3="-2.752571">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.513264"
                        y3="-3.005191"
                        z3="-2.023414">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.937447"
                        y3="-1.976564"
                        z3="-1.756759">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a26"
                        x3="-3.596648"
                        y3="-1.975541"
                        z3="0.904041">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.276259"
                        y3="-1.976094"
                        z3="2.330569">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.178061"
                        y3="-1.883836"
                        z3="2.953755">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.767598"
                        y3="-2.910206"
                        z3="2.587039">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.607065"
                        y3="-1.143942"
                        z3="2.557902">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.399015"
                        y3="-3.130702"
                        z3="0.532591">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.801142"
                        y3="-4.034538"
                        z3="0.679937">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.316418"
                        y3="-3.236174"
                        z3="1.131593">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.67232"
                        y3="-3.067066"
                        z3="-0.521341">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.779318"
                        y3="-2.27511"
                        z3="0.51139">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.003671"
                        y3="-2.379034"
                        z3="0.556015">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
               </bondArray>
               <formula concise="C14H20BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.96749999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H18BN.2H/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4;;/h5-10H,1-4H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26;35;36/E:(1,2)(3,4);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;;/rA:36nC3C3C3C3C3C3HC3C3HHC3C3HHHBCHHHCHHHNCHHHCHHHH0H0/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;;;/rC:-5.4396,-.4308,.5201;-4.0909,-.6971,.4882;-3.1497,.3316,.1515;-3.6614,1.6601,.0622;-5.0572,1.9007,.1241;-5.9341,.8693,.3032;-6.1375,-1.2234,.7635;-1.7455,.0963,-.0977;-2.7684,2.7516,-.1007;-5.4145,2.9201,.0212;-7.0028,1.0495,.3325;-1.4265,2.5333,-.1923;-.9365,1.2087,-.218;-3.1759,3.7565,-.145;-.7372,3.3643,-.2951;.1243,1.0731,-.3956;-1.0828,-1.271,-.633;.5205,-1.3767,-.683;.8548,-2.4048,-.8573;.883,-.7914,-1.5366;1.0311,-1.0007,.2094;-1.8486,-1.9776,-1.8476;-1.6066,-1.4056,-2.7526;-1.5133,-3.0052,-2.0234;-2.9374,-1.9766,-1.7568;-3.5966,-1.9755,.904;-3.2763,-1.9761,2.3306;-4.1781,-1.8838,2.9538;-2.7676,-2.9102,2.587;-2.6071,-1.1439,2.5579;-4.399,-3.1307,.5326;-3.8011,-4.0345,.6799;-5.3164,-3.2362,1.1316;-4.6723,-3.0671,-.5213;-1.7793,-2.2751,.5114;-1.0037,-2.379,.556;</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_naphthalene_ts1</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 17 18 18 18 22 22 22 26 26 27 27 27 31 31 31 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 35 36 19 20 21 23 24 25 27 31 28 29 30 32 33 34 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3751 1.4078 1.0837 1.4344 1.4323 1.4264 1.4454 1.4178 1.4196 1.3656 1.0851 1.0841 1.3808 1.611 1.3626 1.0853 1.4125 1.0846 1.0841 1.6076 1.6003 1.6742 1.6272 1.095 1.0966 1.0948 1.0976 1.0952 1.0926 1.4621 1.4547 1.1001 1.0941 1.0918 1.0937 1.1007 1.0907 0.7838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 8 18 18 18 22 22 17 17 17 19 19 20 17 17 17 23 23 24 2 2 27 26 26 26 28 28 29 26 26 26 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 35 36 22 35 36 35 36 19 20 21 20 21 21 23 24 25 24 25 25 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">121.3195 119.68 118.9345 120.67 120.3026 118.8067 116.5717 124.1334 119.2949 120.5575 119.8431 119.5976 120.6527 118.6487 120.6979 119.4803 119.7117 120.728 116.9401 126.5198 114.444 120.2656 118.7108 121.0229 119.5446 120.6298 119.7551 123.4111 119.1332 117.3703 118.4535 115.4759 96.3576 110.8002 115.1256 113.3725 85.9523 93.1479 106.0939 111.7873 108.5888 114.6574 106.0404 108.0528 107.2771 106.8698 112.9325 114.4162 106.8035 106.726 108.6228 111.0535 116.3774 111.6974 111.9046 109.3242 109.7057 108.6587 108.6988 108.4797 108.683 113.3812 109.7935 107.6454 108.3851 108.8208</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">6 6 7 7 2 2 7 7 1 1 26 26 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 3 13 13 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 35 35 35 36 36 36 8 8 8 18 18 18 35 35 35 36 36 36 2 2 2 31 31 31 2 2 2 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">3 26 3 26 5 11 5 11 4 8 4 8 27 31 27 31 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 35 36 18 22 35 36 13 15 13 15 8 16 8 16 19 20 21 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-3.8051 170.7326 179.1804 -6.2819 -3.3416 179.8855 173.6947 -3.0783 9.4224 -170.4773 -165.1959 14.9044 -90.7869 38.4909 83.8517 -146.8705 -8.3482 172.1478 171.5566 -7.9474 -170.8446 26.6185 9.2583 -153.2786 1.6187 -178.0705 -178.8761 1.4347 0.9942 -178.6956 -178.5146 1.7956 4.3974 -178.8632 -175.9198 0.8196 -4.0393 179.4143 160.5988 -15.9476 -173.0953 44.4236 -52.1391 -76.205 23.9943 -118.4868 144.9505 120.8846 4.3975 -178.6621 -175.92 1.0204 -2.8475 173.7555 -179.815 -3.2119 167.9723 -75.3878 44.5569 -49.4197 67.2201 -172.8351 56.1702 172.8101 -67.2451 56.4686 173.1084 -66.9468 76.4517 -166.3989 -41.4488 -67.2908 49.8587 174.8087 175.0235 -67.827 57.123 -160.3958 -43.2463 81.7038 67.7913 -171.7835 -52.9423 -63.9313 56.4938 175.335 165.8889 -74.4537 47.4937 -65.1431 54.5142 176.4616</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">saddle point</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="102">-0.00477 0.00087 0.00225 0.00416 0.00449 0.00603 0.00925 0.01212 0.01464 0.01679 0.01775 0.01847 0.01919 0.02163 0.02328 0.02342 0.02368 0.02462 0.02483 0.02563 0.02579 0.02676 0.02734 0.02783 0.02854 0.03046 0.03221 0.03422 0.03531 0.04162 0.05147 0.06129 0.06186 0.06199 0.06262 0.09067 0.10457 0.10660 0.10745 0.10861 0.11139 0.11187 0.11414 0.11671 0.12041 0.12356 0.12401 0.12757 0.12832 0.13319 0.13814 0.15101 0.16311 0.16808 0.17130 0.17515 0.18171 0.18741 0.18923 0.19046 0.19416 0.20196 0.20432 0.20911 0.21216 0.22441 0.22773 0.24207 0.26380 0.27967 0.29868 0.30897 0.31707 0.31971 0.33172 0.33335 0.33482 0.33568 0.33657 0.33721 0.34018 0.34257 0.34437 0.34483 0.34831 0.35901 0.36037 0.36061 0.36188 0.36648 0.36822 0.37022 0.37406 0.39474 0.40742 0.42667 0.44588 0.49396 0.51102 0.52022 0.52440 0.80493</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R23       R22       D43       A36       D42</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.66105   0.46146  -0.19662  -0.18472  -0.18405</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D47       D46       D77       D44       D75</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 78.10 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">0.00032929 0.00000011</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">2.59861 2.66028 2.04792 2.71062 2.70674 2.69556 2.73150 2.67918 2.68266 2.58059 2.05058 2.04873 2.60929 3.04427 2.57491 2.05096 2.66930 2.04960 2.04859 3.03797 3.02406 3.16384 3.07500 2.06926 2.07231 2.06889 2.07412 2.06954 2.06480 2.76290 2.74899 2.07880 2.06757 2.06316 2.06671 2.08003 2.06103 1.48126 2.11742 2.08881 2.07580 2.10609 2.09968 2.07357 2.03456 2.16654 2.08209 2.10413 2.09166 2.08737 2.10579 2.07081 2.10658 2.08532 2.08936 2.10710 2.04099 2.20819 1.99742 2.09903 2.07189 2.11225 2.08645 2.10539 2.09012 2.15393 2.07927 2.04850 2.06740 2.01543 1.68176 1.93383 2.00932 1.97872 1.50015 1.62574 1.85169 1.95106 1.89523 2.00115 1.85075 1.88588 1.87234 1.86523 1.97104 1.99694 1.86407 1.86272 1.89583 1.93825 2.03117 1.94949 1.95310 1.90807 1.91473 1.89645 1.89715 1.89333 1.89688 1.97887 1.91626 1.87877 1.89168 1.89928 -0.06641 2.97985 3.12729 -0.10964 -0.05832 3.13959 3.03154 -0.05373 0.16445 -2.97539 -2.88321 0.26013 -1.58453 0.67179 1.46349 -2.56337 -0.14570 3.00455 2.99423 -0.13871 -2.98180 0.46458 0.16159 -2.67522 0.02825 -3.10792 -3.12198 0.02504 0.01735 -3.11883 -3.11567 0.03134 0.07675 -3.12175 -3.07038 0.01431 -0.07050 3.13137 2.80298 -0.27834 -3.02108 0.77534 -0.91000 -1.33003 0.41878 -2.06798 2.52986 2.10983 0.07675 -3.11824 -3.07038 0.01781 -0.04970 3.03261 -3.13836 -0.05606 2.93167 -1.31577 0.77767 -0.86254 1.17321 -3.01654 0.98036 3.01611 -1.17365 0.98556 3.02131 -1.16844 1.33433 -2.90421 -0.72342 -1.17445 0.87020 3.05099 3.05474 -1.18380 0.99699 -2.79943 -0.75479 1.42600 1.18318 -2.99819 -0.92402 -1.11581 0.98600 3.06017 2.89531 -1.29946 0.82892 -1.13696 0.95145 3.07984</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="196">-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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00012 -0.00017 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00005 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 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 0.00013 0.00003 -0.00007 -0.00008 -0.00004 -0.00006 -0.00006 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00006 -0.00002 0.00002 0.00002 0.00000 0.00006 0.00004 -0.00005 -0.00007 -0.00010 -0.00011 0.00023 0.00024 0.00027 0.00028 0.00005 0.00005 0.00007 0.00006 -0.00005 -0.00010 -0.00006 -0.00012 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00007 0.00006 0.00010 0.00004 0.00007 -0.00001 0.00004 -0.00002 0.00001 -0.00007 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00023 -0.00026 -0.00024 -0.00010 -0.00013 -0.00011 -0.00024 -0.00027 -0.00025 -0.00012 -0.00016 -0.00013 0.00093 0.00087 0.00088 0.00085 0.00079 0.00080 0.00095 0.00090 0.00090 0.00094 0.00088 0.00088 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00023 -0.00023 -0.00023 -0.00022 -0.00022 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">-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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00012 -0.00017 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00005 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 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 0.00013 0.00003 -0.00007 -0.00008 -0.00004 -0.00006 -0.00006 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00006 -0.00002 0.00002 0.00002 0.00000 0.00006 0.00004 -0.00005 -0.00007 -0.00010 -0.00011 0.00023 0.00024 0.00027 0.00028 0.00005 0.00005 0.00007 0.00006 -0.00005 -0.00010 -0.00006 -0.00012 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00007 0.00006 0.00010 0.00004 0.00007 -0.00001 0.00004 -0.00002 0.00001 -0.00007 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00023 -0.00026 -0.00024 -0.00010 -0.00013 -0.00011 -0.00024 -0.00027 -0.00025 -0.00012 -0.00016 -0.00013 0.00093 0.00087 0.00088 0.00085 0.00079 0.00080 0.00095 0.00090 0.00090 0.00094 0.00088 0.00088 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00023 -0.00023 -0.00023 -0.00022 -0.00022 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">2.59861 2.66028 2.04792 2.71062 2.70675 2.69556 2.73150 2.67918 2.68267 2.58059 2.05058 2.04873 2.60928 3.04426 2.57491 2.05096 2.66930 2.04960 2.04859 3.03798 3.02407 3.16396 3.07483 2.06926 2.07231 2.06889 2.07412 2.06954 2.06479 2.76289 2.74900 2.07880 2.06758 2.06316 2.06671 2.08004 2.06103 1.48131 2.11743 2.08881 2.07580 2.10609 2.09966 2.07358 2.03456 2.16653 2.08209 2.10413 2.09166 2.08737 2.10579 2.07081 2.10657 2.08532 2.08937 2.10710 2.04099 2.20820 1.99743 2.09903 2.07189 2.11224 2.08645 2.10539 2.09012 2.15393 2.07927 2.04849 2.06741 2.01556 1.68179 1.93376 2.00924 1.97868 1.50009 1.62568 1.85170 1.95105 1.89522 2.00118 1.85074 1.88587 1.87235 1.86523 1.97101 1.99698 1.86404 1.86274 1.89582 1.93826 2.03116 1.94949 1.95312 1.90806 1.91472 1.89644 1.89715 1.89333 1.89688 1.97887 1.91625 1.87876 1.89167 1.89929 -0.06639 2.97991 3.12727 -0.10962 -0.05830 3.13959 3.03160 -0.05369 0.16440 -2.97546 -2.88331 0.26002 -1.58430 0.67203 1.46376 -2.56310 -0.14565 3.00459 2.99429 -0.13865 -2.98185 0.46448 0.16153 -2.67533 0.02824 -3.10793 -3.12198 0.02503 0.01734 -3.11884 -3.11569 0.03132 0.07672 -3.12175 -3.07040 0.01430 -0.07048 3.13138 2.80305 -0.27827 -3.02098 0.77538 -0.90993 -1.33004 0.41882 -2.06800 2.52987 2.10977 0.07672 -3.11825 -3.07041 0.01780 -0.04967 3.03264 -3.13835 -0.05604 2.93144 -1.31603 0.77742 -0.86264 1.17308 -3.01665 0.98012 3.01583 -1.17390 0.98544 3.02116 -1.16858 1.33527 -2.90333 -0.72254 -1.17360 0.87099 3.05178 3.05569 -1.18291 0.99789 -2.79850 -0.75391 1.42688 1.18317 -2.99820 -0.92403 -1.11582 0.98599 3.06016 2.89507 -1.29970 0.82870 -1.13718 0.95123 3.07962</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">0.000011 0.000002 0.001761 0.000329</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">-1.022841e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 17 18 18 18 22 22 22 26 26 27 27 27 31 31 31 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 35 36 19 20 21 23 24 25 27 31 28 29 30 32 33 34 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3751 1.4078 1.0837 1.4344 1.4323 1.4264 1.4454 1.4178 1.4196 1.3656 1.0851 1.0841 1.3808 1.611 1.3626 1.0853 1.4125 1.0846 1.0841 1.6076 1.6003 1.6742 1.6272 1.095 1.0966 1.0948 1.0976 1.0952 1.0926 1.4621 1.4547 1.1001 1.0941 1.0918 1.0937 1.1007 1.0907 0.7838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 8 18 18 18 22 22 17 17 17 19 19 20 17 17 17 23 23 24 2 2 27 26 26 26 28 28 29 26 26 26 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 35 36 22 35 36 35 36 19 20 21 20 21 21 23 24 25 24 25 25 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">121.3195 119.68 118.9345 120.67 120.3026 118.8067 116.5717 124.1334 119.2949 120.5575 119.8431 119.5976 120.6527 118.6487 120.6979 119.4803 119.7117 120.728 116.9401 126.5198 114.444 120.2656 118.7108 121.0229 119.5446 120.6298 119.7551 123.4111 119.1332 117.3703 118.4535 115.4759 96.3576 110.8002 115.1256 113.3725 85.9523 93.1479 106.0939 111.7873 108.5888 114.6574 106.0404 108.0528 107.2771 106.8698 112.9325 114.4162 106.8035 106.726 108.6228 111.0535 116.3774 111.6974 111.9046 109.3242 109.7057 108.6587 108.6988 108.4797 108.683 113.3812 109.7935 107.6454 108.3851 108.8208</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">6 6 7 7 2 2 7 7 1 1 26 26 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 3 13 13 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 35 35 35 36 36 36 8 8 8 18 18 18 35 35 35 36 36 36 2 2 2 31 31 31 2 2 2 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">3 26 3 26 5 11 5 11 4 8 4 8 27 31 27 31 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 35 36 18 22 35 36 13 15 13 15 8 16 8 16 19 20 21 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-3.8051 170.7326 179.1804 -6.2819 -3.3416 179.8855 173.6947 -3.0783 9.4224 -170.4773 -165.1959 14.9044 -90.7869 38.4909 83.8517 -146.8705 -8.3482 172.1478 171.5566 -7.9474 -170.8446 26.6185 9.2583 -153.2786 1.6187 -178.0705 -178.8761 1.4347 0.9942 -178.6956 -178.5146 1.7956 4.3974 -178.8632 -175.9198 0.8196 -4.0393 179.4143 160.5988 -15.9476 -173.0953 44.4236 -52.1391 -76.205 23.9943 -118.4868 144.9505 120.8846 4.3975 -178.6621 -175.92 1.0204 -2.8475 173.7555 -179.815 -3.2119 167.9723 -75.3878 44.5569 -49.4197 67.2201 -172.8351 56.1702 172.8101 -67.2451 56.4686 173.1084 -66.9468 76.4517 -166.3989 -41.4488 -67.2908 49.8587 174.8087 175.0235 -67.827 57.123 -160.3958 -43.2463 81.7038 67.7913 -171.7835 -52.9423 -63.9313 56.4938 175.335 165.8889 -74.4537 47.4937 -65.1431 54.5142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="666">0.000000 1.375125 0.000000 2.441468 1.434399 0.000000 2.782790 2.433656 1.426428 0.000000 2.395570 2.795487 2.470035 1.417762 0.000000 1.407760 2.425964 2.839892 2.418477 1.365588 0.000000 1.083713 2.131010 3.423339 3.864931 3.366814 2.152308 0.000000 3.782321 2.544329 1.445446 2.478252 3.777876 4.278185 4.666109 0.000000 4.201036 3.740268 2.462788 1.419605 2.452235 3.705187 5.281882 2.845518 0.000000 3.387904 3.879970 3.441855 2.159329 1.085118 2.134311 4.271051 4.631386 2.654331 0.000000 2.161027 3.399122 3.923538 3.407492 2.133809 1.084140 2.469942 5.360290 4.584222 2.473545 0.000000 5.039685 4.242360 2.816915 2.412833 3.698966 4.830446 6.100767 2.459616 1.362586 4.012430 5.794127 0.000000 4.848827 3.752513 2.409214 2.776201 4.192400 5.036216 5.824851 1.380774 2.397920 4.799888 6.093314 1.412530 0.000000 4.806318 4.590565 3.437819 2.161827 2.656330 4.018101 5.864813 3.930097 1.085322 2.395592 4.711810 2.135158 3.392870 0.000000 6.097578 5.325069 3.900911 3.403345 4.580466 5.795823 7.164556 3.425757 2.130472 4.709036 6.708948 1.084601 2.166166 2.474590 0.000000 5.835892 4.656489 3.401246 3.858173 5.272860 6.102023 6.769599 2.130540 3.357350 5.853526 7.164230 2.139724 1.084067 4.260835 2.449871 0.000000 4.584479 3.261143 2.730559 3.965314 5.140858 5.384484 5.244265 1.610959 4.393818 6.062743 6.431414 3.845107 2.518458 5.467629 4.660445 2.647336 0.000000 6.153535 4.806156 4.133507 5.221723 6.519527 6.905092 6.815085 2.765403 5.310299 7.360968 7.969858 4.395472 3.003971 6.348507 4.920378 2.498299 1.607623 0.000000 6.738982 5.402467 4.953997 6.145332 7.379175 7.626028 7.274271 3.687027 6.347316 8.272298 8.665439 5.480097 4.083517 7.397022 6.011113 3.583698 2.256155 1.095003 0.000000 6.658545 5.371106 4.513768 5.405356 6.729927 7.253750 7.400333 3.125352 5.286551 7.474060 8.310772 4.265552 3.008323 6.252618 4.629985 2.313909 2.216075 1.096619 1.750773 0.000000 6.503235 5.138606 4.388410 5.396419 6.744855 7.212534 7.193451 3.001234 5.349022 7.546821 8.292316 4.323226 2.989262 6.360486 4.736538 2.342869 2.291639 1.094809 1.772189 1.764742 0.000000 4.571021 3.481872 3.319887 4.490688 5.405893 5.424249 5.077556 2.715467 5.124715 6.339992 6.362546 4.823491 3.693242 6.127015 5.672856 3.912470 1.600264 2.707394 2.910576 2.994228 3.671304 0.000000 5.133528 4.144435 3.719248 4.641522 5.577971 5.765500 5.738069 3.053451 5.066029 6.395793 6.683151 4.701333 3.702426 5.992469 5.435751 3.833484 2.187449 2.967916 3.263242 2.837962 3.986854 1.097577 0.000000 5.339801 4.275461 4.306102 5.543401 6.421754 6.322111 5.685551 3.658086 6.197804 7.383045 7.219834 5.833981 4.620535 7.212036 6.645307 4.686595 2.264053 2.929990 2.707014 3.298480 3.934162 1.095152 1.760402 0.000000 3.719482 2.829700 3.002356 4.130150 4.802505 4.617648 4.142405 2.910327 5.012652 5.768394 5.481722 5.006927 4.064204 5.960106 5.958415 4.530759 2.280408 3.670200 3.920903 4.006132 4.535185 1.092644 1.757506 1.776928 0.000000 2.435204 1.432344 2.467611 3.732445 4.215032 3.730668 2.653558 2.953394 4.903207 5.296340 4.591246 5.122589 4.298249 5.842457 6.174835 4.982853 3.029568 4.452924 4.806452 5.237015 4.780081 3.259943 4.201904 3.737734 2.741241 0.000000 3.216493 2.386182 3.176485 4.303049 4.803067 4.389827 3.347951 3.540367 5.340424 5.820468 5.199399 5.488240 4.702415 6.245140 6.470010 5.319151 3.753827 4.884321 5.235648 5.801554 4.899413 4.415350 5.380668 4.808779 4.101347 1.462064 0.000000 3.102487 2.737695 3.717326 4.603052 4.806471 4.205795 3.012071 4.375987 5.727496 5.762485 4.843009 6.081074 5.489230 6.513118 7.066668 6.202573 4.777140 5.963228 6.334454 6.853553 5.953733 5.337435 6.277210 5.755935 4.872029 2.132552 1.100054 0.000000 4.190389 3.324780 4.072777 5.297353 5.869647 5.433902 4.186490 4.158269 6.267376 6.897967 6.220880 6.257367 5.309113 7.216398 7.197149 5.755513 3.986766 4.884322 5.024014 5.900897 4.871305 4.623892 5.667732 4.778980 4.446247 2.096045 1.094110 1.782505 0.000000 3.561534 2.585584 2.874495 3.899129 4.603924 4.495110 3.961047 3.054900 4.719050 5.552740 5.393160 4.741216 4.003922 5.625313 5.653358 4.593335 3.538567 4.509951 5.023742 5.391649 4.332700 4.547377 5.410228 5.064494 4.406667 2.099068 1.091778 1.781060 1.773784 0.000000 2.893536 2.453409 3.700493 4.870072 5.090652 4.290587 2.591053 4.225127 6.136903 6.156686 4.928898 6.437545 5.602062 7.027749 7.501960 6.244522 3.976725 5.362468 5.482814 6.136263 5.841910 3.674193 4.643910 3.857003 2.951159 1.454705 2.413799 2.732312 2.632659 3.355620 0.000000 3.961966 3.355459 4.446008 5.729796 6.092068 5.360887 3.656254 4.679094 6.908526 7.169638 6.018226 7.038177 6.041880 7.859538 8.067320 6.531006 4.092719 5.253419 5.166900 6.113281 5.725077 3.798950 4.848654 3.688095 3.304348 2.081228 2.690219 3.152433 2.443229 3.648029 1.093656 0.000000 2.873890 2.891821 4.287693 5.277950 5.241117 4.233505 2.204770 5.036632 6.623034 6.256361 4.674363 7.083126 6.384534 7.423588 8.159127 7.106597 4.989906 6.389079 6.536876 7.178380 6.792583 4.741889 5.674554 4.946857 3.948253 2.144431 2.680968 2.538689 2.953143 3.708421 1.100706 1.771282 0.000000 2.936557 2.640794 3.784444 4.869184 5.024255 4.215095 2.682701 4.330411 6.136684 6.057329 4.806923 6.481322 5.686025 6.995886 7.543159 6.337556 4.015330 5.463433 5.576776 6.088612 6.110102 3.304456 4.139754 3.498526 2.392747 2.092896 3.357469 3.704135 3.648917 4.176772 1.090650 1.771447 1.782035 0.000000 4.098715 2.798944 2.966930 4.385219 5.322750 5.214702 4.490366 2.448584 5.159525 6.359646 6.194346 4.872397 3.657791 6.225915 5.791342 3.956893 1.674231 2.742809 2.971316 3.672004 3.100640 2.378685 3.382203 2.651232 2.564155 1.883243 2.374796 3.445607 2.385029 2.480507 2.755958 2.685474 3.717441 3.172253 0.000000 4.845066 3.516325 3.480942 4.860270 5.910462 5.909740 5.266375 2.665482 5.465240 6.915373 6.913355 4.986941 3.670910 6.546387 5.812189 3.754359 1.627220 2.205219 2.334964 3.234053 2.482013 2.579225 3.501111 2.702816 3.041446 2.647161 2.911367 4.008882 2.742014 2.846731 3.477631 3.252982 4.434610 3.884981 0.783850 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20BN</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.306561"
                                 y3="-0.990554"
                                 z3="-0.337766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.980258"
                                 y3="-0.825534"
                                 z3="-0.014257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.397196"
                                 y3="0.483994"
                                 z3="0.037464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.296819"
                                 y3="1.587103"
                                 z3="-0.054885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.66418"
                                 y3="1.378006"
                                 z3="-0.365774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.151156"
                                 y3="0.115549"
                                 z3="-0.549858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-2.727239"
                                 y3="-1.988161"
                                 z3="-0.385148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.019622"
                                 y3="0.736227"
                                 z3="0.172807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.819557"
                                 y3="2.907423"
                                 z3="0.155481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.314383"
                                 y3="2.241688"
                                 z3="-0.459427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-4.192433"
                                 y3="-0.044706"
                                 z3="-0.805628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.497964"
                                 y3="3.126601"
                                 z3="0.425181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.40335"
                                 y3="2.042633"
                                 z3="0.402139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.52413"
                                 y3="3.731218"
                                 z3="0.101957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.864959"
                                 y3="4.130683"
                                 z3="0.608195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.456741"
                                 y3="2.270544"
                                 z3="0.518867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a17"
                                 x3="2.215504"
                                 y3="-0.238049"
                                 z3="-0.291781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.722859"
                                 y3="0.157334"
                                 z3="0.103194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.419584"
                                 y3="-0.668433"
                                 z3="-0.074897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.051306"
                                 y3="0.97661"
                                 z3="-0.547561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.851077"
                                 y3="0.492325"
                                 z3="1.137577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.043155"
                                 y3="-0.897279"
                                 z3="-1.73973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.278467"
                                 y3="-0.117075"
                                 z3="-2.474975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.741052"
                                 y3="-1.722015"
                                 z3="-1.91892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.030483"
                                 y3="-1.242796"
                                 z3="-1.961053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a26"
                                 x3="-0.18964"
                                 y3="-1.949505"
                                 z3="0.389749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.230051"
                                 y3="-2.12577"
                                 z3="1.840586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.227665"
                                 y3="-2.431252"
                                 z3="2.189249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.492948"
                                 y3="-2.89339"
                                 z3="2.132321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.041348"
                                 y3="-1.189817"
                                 z3="2.332841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.438147"
                                 y3="-3.199823"
                                 z3="-0.311048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.381114"
                                 y3="-3.891354"
                                 z3="-0.094993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.376655"
                                 y3="-3.690055"
                                 z3="-0.010333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.463246"
                                 y3="-3.021612"
                                 z3="-1.386748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.658625"
                                 y3="-1.604968"
                                 z3="0.498451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.389859"
                                 y3="-1.476117"
                                 z3="0.749677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H20BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.96749999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H18BN.2H/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4;;/h5-10H,1-4H3;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26;35;36/E:(1,2)(3,4);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;;/rA:36nC3C3C3C3C3C3HC3C3HHC3C3HHHBCHHHCHHHNCHHHCHHHH0H0/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;;;/rC:-2.3066,-.9906,-.3378;-.9803,-.8255,-.0143;-.3972,.484,.0375;-1.2968,1.5871,-.0549;-2.6642,1.378,-.3658;-3.1512,.1155,-.5499;-2.7272,-1.9882,-.3851;1.0196,.7362,.1728;-.8196,2.9074,.1555;-3.3144,2.2417,-.4594;-4.1924,-.0447,-.8056;.498,3.1266,.4252;1.4034,2.0426,.4021;-1.5241,3.7312,.102;.865,4.1307,.6082;2.4567,2.2705,.5189;2.2155,-.238,-.2918;3.7229,.1573,.1032;4.4196,-.6684,-.0749;4.0513,.9766,-.5476;3.8511,.4923,1.1376;2.0432,-.8973,-1.7397;2.2785,-.1171,-2.475;2.7411,-1.722,-1.9189;1.0305,-1.2428,-1.9611;-.1896,-1.9495,.3897;-.2301,-2.1258,1.8406;-1.2277,-2.4313,2.1892;.4929,-2.8934,2.1323;.0413,-1.1898,2.3328;-.4381,-3.1998,-.311;.3811,-3.8914,-.095;-1.3767,-3.6901,-.0103;-.4632,-3.0216,-1.3867;1.6586,-1.605,.4985;2.3899,-1.4761,.7497;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6093430 0.5789316 0.3491499</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">-625.057828650</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=111111111111111111111111111111111111</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   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  0 Test12= 2.49D-14 1.00D-09 XBig12= 1.22D+02 4.04D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    53 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  1 Test12= 2.49D-14 1.00D-09 XBig12= 1.10D+01 4.22D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  2 Test12= 2.49D-14 1.00D-09 XBig12= 3.06D-01 1.07D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  3 Test12= 2.49D-14 1.00D-09 XBig12= 3.50D-03 7.57D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  4 Test12= 2.49D-14 1.00D-09 XBig12= 2.73D-05 3.85D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">108 vectors produced by pass  5 Test12= 2.49D-14 1.00D-09 XBig12= 1.78D-07 2.61D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">106 vectors produced by pass  6 Test12= 2.49D-14 1.00D-09 XBig12= 1.13D-09 1.87D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">38 vectors produced by pass  7 Test12= 2.49D-14 1.00D-09 XBig12= 6.30D-12 1.57D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.49D-14 1.00D-09 XBig12= 3.64D-14 1.31D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  9 Test12= 2.49D-14 1.00D-09 XBig12= 2.18D-16 1.24D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   796 with   111 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      223.38 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">54 55 56 57 58 59 60 61 62 63</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">-0.370764 -0.359617 -0.320568 -0.318016 -0.281730 0.014106 0.037752 0.044098 0.046783 0.048098</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.391673 1.209631 1.276045 1.429929 1.306007 1.234878 0.159195 1.141079 0.141873 0.237537</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.221576668714D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT60266.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-01-18T19:46:15.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-14.44704 -10.32523 -10.30984 -10.30934 -10.29970 -10.29793 -10.28991 -10.28789 -10.28751 -10.28700 -10.28458 -10.28170 -10.27223 -10.24125 -10.23625 -6.83826 -1.05206 -0.97312 -0.92358 -0.87124 -0.84361 -0.82659 -0.81635 -0.79463 -0.75967 -0.75279 -0.71166 -0.70949 -0.66622 -0.63310 -0.60525 -0.60040 -0.58334 -0.56264 -0.55613 -0.55086 -0.52317 -0.51550 -0.50120 -0.49571 -0.49189 -0.48618 -0.47799 -0.47581 -0.46150 -0.46043 -0.45247 -0.44759 -0.44446 -0.42926 -0.42068 -0.41335 -0.38422 -0.37076 -0.35962 -0.32057 -0.31802 -0.28173</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="429">0.01411 0.03775 0.04410 0.04678 0.04810 0.05516 0.06115 0.06129 0.06880 0.07488 0.07813 0.07970 0.08116 0.08673 0.09682 0.10047 0.10206 0.10451 0.10632 0.11712 0.11776 0.12176 0.13203 0.13552 0.13866 0.14102 0.14535 0.14992 0.15186 0.15344 0.16061 0.16257 0.16737 0.16950 0.17085 0.17826 0.18037 0.18075 0.18802 0.19047 0.19218 0.19435 0.19689 0.19915 0.20211 0.20534 0.20636 0.20946 0.21293 0.21616 0.21770 0.22096 0.22372 0.22804 0.23048 0.23229 0.23542 0.23875 0.24161 0.24357 0.24718 0.24967 0.25136 0.25906 0.26094 0.26321 0.26937 0.27016 0.27268 0.28116 0.28614 0.28915 0.29023 0.29442 0.30065 0.30426 0.30912 0.31066 0.31209 0.31403 0.32408 0.32684 0.32854 0.33415 0.33900 0.33992 0.34862 0.35233 0.35496 0.36077 0.36260 0.36676 0.36991 0.37451 0.38021 0.38411 0.38748 0.38882 0.39237 0.39948 0.40452 0.40630 0.40870 0.41422 0.43065 0.43765 0.44006 0.44610 0.45358 0.46054 0.46178 0.46640 0.46895 0.49307 0.50139 0.50423 0.50868 0.54786 0.56184 0.56581 0.57390 0.57850 0.58522 0.59793 0.60284 0.60811 0.61409 0.62392 0.64104 0.64474 0.64868 0.65570 0.65984 0.66418 0.66855 0.67202 0.68601 0.69172 0.69350 0.69578 0.70206 0.70962 0.71458 0.71988 0.72880 0.73184 0.73939 0.74953 0.75495 0.75885 0.76134 0.76677 0.77696 0.78424 0.78999 0.79206 0.79456 0.80720 0.81250 0.81900 0.82189 0.83030 0.83510 0.84378 0.84951 0.85919 0.86727 0.87210 0.87811 0.88353 0.89159 0.89358 0.90221 0.90899 0.91901 0.92151 0.93787 0.93983 0.94482 0.95250 0.96723 0.98317 0.99292 0.99979 1.00981 1.01129 1.02069 1.02950 1.03258 1.03869 1.04820 1.05135 1.06882 1.07173 1.09079 1.09979 1.11460 1.13148 1.15022 1.15737 1.16128 1.17207 1.18667 1.19049 1.20422 1.21820 1.22086 1.23102 1.24723 1.25670 1.27442 1.28720 1.31002 1.33079 1.35438 1.38614 1.38855 1.41202 1.44471 1.45343 1.47069 1.48257 1.48909 1.51226 1.53766 1.55400 1.55990 1.56941 1.57101 1.57792 1.58316 1.59221 1.60403 1.61781 1.62342 1.62636 1.64543 1.65125 1.66206 1.66247 1.68351 1.69249 1.69432 1.70429 1.71071 1.71509 1.72159 1.72946 1.73888 1.74682 1.75815 1.76650 1.78341 1.79227 1.80584 1.81505 1.82286 1.82761 1.83353 1.84236 1.84333 1.84860 1.85823 1.86032 1.88295 1.88910 1.90882 1.91164 1.93848 1.94676 1.96221 1.97001 1.98701 1.99711 2.00315 2.01140 2.02262 2.03039 2.04189 2.04799 2.05783 2.06678 2.08163 2.09262 2.09607 2.10101 2.10758 2.12555 2.13935 2.15435 2.16000 2.18224 2.18281 2.19373 2.22593 2.22700 2.24013 2.27030 2.27361 2.28062 2.28819 2.29856 2.30759 2.31132 2.33827 2.36076 2.40047 2.42569 2.42805 2.44260 2.44993 2.49547 2.51015 2.52921 2.53960 2.55301 2.56526 2.57441 2.58198 2.59319 2.60070 2.60837 2.61694 2.62133 2.63104 2.63432 2.64643 2.65856 2.67697 2.68791 2.70482 2.71423 2.71845 2.74746 2.75204 2.76940 2.77765 2.78944 2.79465 2.80406 2.81682 2.82023 2.82600 2.83424 2.83694 2.84279 2.84809 2.85622 2.86064 2.87402 2.87475 2.88881 2.89785 2.90584 2.90973 2.93236 2.94867 2.95317 2.96005 2.98303 2.99706 3.00537 3.01555 3.07992 3.08492 3.09624 3.11372 3.12196 3.15690 3.18382 3.21906 3.24585 3.27654 3.30603 3.34761 3.36451 3.40165 3.44779 3.47098 3.47844 3.50473 3.52123 3.54772 3.60602 3.64882 3.65127 3.70125 3.71094 3.73472 3.77662 3.81869 3.85747 3.87053 3.88852 3.90153 3.91005 3.92781 3.95124 3.96095 3.98796 4.06674 4.07967 4.16293 4.16559 4.17503 4.26273 4.30452 4.46757 4.52461 4.92621 4.94092 4.96144 5.09100 14.77000 23.70519 23.95275 24.06777 24.09241 24.09438 24.10197 24.11124 24.15166 24.15449 24.17776 24.25840 24.26738 24.33915 24.34367 35.73436</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">54 55 56 57 58 59 60 61 62 63</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">-0.37076 -0.35962 -0.32057 -0.31802 -0.28173 0.01411 0.03775 0.04410 0.04678 0.04810</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="492">0.00127 0.00168 0.00409 -0.00834 -0.00398 -0.00021 -0.00680 0.00371 0.00054 0.00427 0.00212 0.00263 0.00645 -0.01321 -0.00629 -0.00037 -0.01126 0.00599 0.00078 0.00687 0.00716 -0.02764 -0.00503 0.05420 0.00200 -0.02299 -0.00156 -0.01964 0.00011 0.01381 -0.01129 0.00148 -0.00609 0.00213 0.00390 0.00320 -0.01553 0.00772 0.00678 0.01315 0.00547 0.03865 -0.09262 -0.03667 0.08246 0.07565 -0.01369 0.08068 0.00015 -0.03337 -0.00689 -0.00647 -0.01792 0.03650 0.01821 0.00215 0.04350 -0.01688 0.00214 -0.02176 0.00757 -0.03947 -0.00146 0.07524 -0.00202 -0.03364 0.00100 -0.02872 -0.00192 0.01915 -0.01540 0.00368 -0.00710 0.00053 0.00527 0.00467 -0.01853 0.00928 0.00255 0.01597 0.00770 0.06313 -0.14589 -0.06201 0.12893 0.11924 -0.02314 0.12370 0.00023 -0.05203 0.01342 -0.00539 0.00501 0.04267 0.02651 0.00733 -0.04754 -0.07278 -0.05549 -0.04864 0.01961 -0.02759 0.01206 0.06455 -0.00680 -0.05782 -0.04587 -0.07556 0.02057 0.04625 -0.01793 -0.00388 -0.00936 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                           <scalar dataType="xsd:string" dictRef="x:label">7   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   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">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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                     </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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">C C C C C C H C C H H C C H H H B C H H H C H H H N C H H H C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.306213 0.126791 -0.109010 0.411538 -0.271699 -0.562465 0.163205 0.264534 -0.157578 0.187063 0.233412 -0.604520 -0.135310 0.210384 0.225944 0.197194 -0.357294 -0.636375 0.172823 0.174372 0.165354 -0.528054 0.192914 0.151865 0.166177 0.071898 -0.480461 0.181907 0.186179 0.188601 -0.308774 0.189197 0.142723 0.198398 0.114303 0.140975</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="16">1 2 3 4 5 6 8 9 12 13 17 18 22 26 27 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C C C C C C C C C B C C N C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.143008 0.126791 -0.109010 0.411538 -0.084636 -0.329053 0.264534 0.052806 -0.378576 0.061883 -0.102016 -0.123825 -0.017098 0.071898 0.076226 0.221544</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">263.794 9.014 255.831 15.449 6.225 150.514</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">245.370 10.723 242.411 17.719 5.673 156.088</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">-315.8298 -10.8255 -6.8546 -4.7054 0.0005 0.0006 0.0006 45.5559 90.4386</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">-315.8289 45.4958 90.4338 110.6937 136.8219 158.5092 162.2982 197.9621 199.3131 231.2156 253.7955 261.1679 275.9656 284.2082 309.9474 329.1533 363.9130 397.5370 419.8698 466.9055 488.4223 504.2034 518.5175 531.8519 550.9932 564.0512 621.5820 635.9189 688.0043 704.0442 736.8287 753.3275 778.6894 797.4164 801.6157 805.5008 829.7729 854.8629 864.0552 914.7230 926.3872 943.7617 963.9632 984.0003 1002.6302 1013.6420 1053.4691 1072.1573 1076.6638 1088.2232 1118.9421 1130.5960 1147.7045 1180.9239 1190.0315 1199.4791 1226.6995 1237.4466 1248.4804 1257.1594 1273.9493 1333.6105 1337.5180 1344.5847 1372.2940 1393.8633 1414.1441 1446.9406 1464.2717 1465.7052 1471.2754 1474.7637 1482.6418 1483.6537 1489.6276 1496.2720 1501.7572 1513.3836 1526.1544 1561.4013 1643.1285 1665.3433 1687.1794 2984.8653 2992.3247 3024.2415 3026.5430 3080.2214 3082.1432 3089.4618 3093.9119 3103.6874 3123.4768 3131.6646 3141.9688 3179.7250 3184.0897 3195.0198 3200.2358 3208.4060 3214.1291 3768.8167</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">1.4252 3.4060 2.4309 3.0065 2.7805 3.8083 1.8995 1.3916 3.1156 2.2634 1.2290 1.1338 2.0059 1.1692 2.9459 2.8663 3.2773 2.5174 2.6931 2.7399 3.2348 2.1949 3.3397 2.6768 4.7593 1.9341 3.1453 3.0318 2.1530 1.4374 1.0938 3.6457 1.3365 1.3651 1.9998 2.6738 2.4892 1.5088 2.6172 2.6478 1.6164 1.4693 1.8087 2.5797 1.3271 1.3440 3.5666 2.5662 1.5728 2.6449 1.3390 1.8321 2.0790 1.4253 1.4552 1.2983 2.1974 1.6876 1.2337 2.6524 1.9232 1.5713 1.4519 1.7182 3.2524 4.2895 3.2260 1.1588 1.0554 1.8163 1.0555 1.2433 1.0506 1.0530 1.0628 1.0774 1.2817 1.6604 1.0833 4.3252 6.2764 5.4188 6.3061 1.0519 1.0473 1.0382 1.0390 1.0838 1.0893 1.0976 1.0974 1.1015 1.0987 1.1025 1.1014 1.0864 1.0868 1.0920 1.0925 1.0960 1.0962 1.0090</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0838 0.0042 0.0117 0.0217 0.0307 0.0564 0.0295 0.0321 0.0729 0.0713 0.0466 0.0456 0.0900 0.0556 0.1667 0.1830 0.2557 0.2344 0.2797 0.3519 0.4547 0.3288 0.5290 0.4461 0.8513 0.3625 0.7160 0.7224 0.6004 0.4198 0.3499 1.2190 0.4775 0.5114 0.7571 1.0221 1.0098 0.6496 1.1513 1.3053 0.8173 0.7710 0.9902 1.4716 0.7860 0.8136 2.3321 1.7380 1.0742 1.8454 0.9878 1.3798 1.6135 1.1711 1.2142 1.1006 1.9482 1.5226 1.1330 2.4699 1.8390 1.6465 1.5304 1.8302 3.6087 4.9101 3.8011 1.4294 1.3333 2.2990 1.3461 1.5933 1.3607 1.3656 1.3895 1.4211 1.7031 2.2406 1.4866 6.2127 9.9840 8.8545 10.5763 5.5216 5.5248 5.5946 5.6075 6.0586 6.0967 6.1726 6.1893 6.2517 6.3153 6.3703 6.4064 6.4715 6.4920 6.5679 6.5920 6.6473 6.6719 8.4440</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">234.4551 0.9293 0.4765 2.6923 2.2687 2.9316 3.5099 0.5845 0.9616 3.7700 1.1804 0.7152 0.3141 0.8488 2.6886 0.2247 7.2878 3.0364 1.6345 0.3649 2.6331 4.7918 5.5107 22.9634 1.0210 28.9292 6.3983 6.2918 20.4626 86.3417 18.8263 4.4804 5.5237 3.5627 58.5824 32.5097 12.4408 6.3758 19.9352 8.5716 4.7552 9.8746 55.8655 9.2028 0.5230 0.8470 41.0246 46.8206 7.8142 44.9396 22.4371 4.2365 76.4027 35.0793 37.4643 10.2894 3.9622 13.0403 8.6625 20.6742 32.1656 38.2397 35.9769 36.5313 25.5915 10.9786 15.2782 1.4295 1.3957 4.7650 3.8356 0.2839 2.7781 4.3100 3.5752 25.4501 5.5056 28.4762 23.6951 25.4329 18.0845 3.2111 6.6258 85.9477 102.7453 19.2081 25.2308 54.4035 16.9868 11.4817 55.8714 41.8952 41.3393 18.2215 21.5059 1.3657 1.2442 17.5651 28.2687 35.0608 17.8608 495.7820</array>
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</module>
