<?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-IRENE4676</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">h_naphthalene_prot</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.11892"
                        y3="1.80095"
                        z3="0.2360"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.83427"
                        y3="0.46865"
                        z3="0.11098"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.48986"
                        y3="-0.0485"
                        z3="-0.01327"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.52616"
                        y3="0.94013"
                        z3="-0.01337"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.21331"
                        y3="2.31674"
                        z3="0.1125"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.07763"
                        y3="2.74621"
                        z3="0.23756"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.14435"
                        y3="2.13943"
                        z3="0.3338"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.80866"
                        y3="-1.45131"
                        z3="-0.13254"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.87742"
                        y3="0.53621"
                        z3="-0.13847"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.02904"
                        y3="3.03236"
                        z3="0.10862"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.30789"
                        y3="3.80013"
                        z3="0.33532"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.17926"
                        y3="-0.78987"
                        z3="-0.25768"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.15131"
                        y3="-1.75513"
                        z3="-0.25267"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.65414"
                        y3="1.29362"
                        z3="-0.13747"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.21204"
                        y3="-1.10829"
                        z3="-0.35506"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.42801"
                        y3="-2.79998"
                        z3="-0.34637"/>
                  <atom elementType="B"
                        id="a17"
                        x3="0.2479"
                        y3="-2.69197"
                        z3="-0.11223"/>
                  <atom elementType="N"
                        id="a18"
                        x3="1.97222"
                        y3="-0.4682"
                        z3="0.11436"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.92635"
                        y3="-0.23794"
                        z3="-1.00068"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.44723"
                        y3="0.70736"
                        z3="-0.8576"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.64023"
                        y3="-1.06115"
                        z3="-1.01427"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.36325"
                        y3="-0.22144"
                        z3="-1.93167"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.64147"
                        y3="-0.54762"
                        z3="1.43809"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.37938"
                        y3="-1.34851"
                        z3="1.40495"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.12147"
                        y3="0.40441"
                        z3="1.6606"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.88449"
                        y3="-0.77553"
                        z3="2.18523"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.31838"
                        y3="-3.74961"
                        z3="-0.29218"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.84583"
                        y3="-2.7360"
                        z3="0.96563"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.56736"
                        y3="-1.42312"
                        z3="-0.06822"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 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 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
               </bondArray>
               <formula concise="C12H15BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.9461</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H15BN/c1-14(2)11-8-4-6-9-5-3-7-10(13)12(9)11/h3-8,14H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:29nC3C3C3C3C3C3HC3C3HHC3C3HHHBN4CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s18;/rC:1.1189,1.801,.236;.8343,.4687,.111;-.4899,-.0485,-.0133;-1.5262,.9401,-.0134;-1.2133,2.3167,.1125;.0776,2.7462,.2376;2.1444,2.1394,.3338;-.8087,-1.4513,-.1325;-2.8774,.5362,-.1385;-2.029,3.0324,.1086;.3079,3.8001,.3353;-3.1793,-.7899,-.2577;-2.1513,-1.7551,-.2527;-3.6541,1.2936,-.1375;-4.212,-1.1083,-.3551;-2.428,-2.8,-.3464;.2479,-2.692,-.1122;1.9722,-.4682,.1144;2.9263,-.2379,-1.0007;3.4472,.7074,-.8576;3.6402,-1.0612,-1.0143;2.3632,-.2214,-1.9317;2.6415,-.5476,1.4381;3.3794,-1.3485,1.4049;3.1215,.4044,1.6606;1.8845,-.7755,2.1852;-.3184,-3.7496,-.2922;.8458,-2.736,.9656;1.5674,-1.4231,-.0682;</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=h_naphthalene_prot.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=h_naphthalene_prot.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">h_naphthalene_prot</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 19 19 19 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 19 23 29 20 21 22 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3681 1.4063 1.0843 1.427 1.474 1.4322 1.4435 1.4173 1.4159 1.3662 1.0852 1.0832 1.3818 1.6297 1.3652 1.0849 1.4101 1.0851 1.0849 1.2131 1.2334 1.4855 1.4854 1.0532 1.0887 1.0897 1.0882 1.0895 1.0892 1.0877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">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 27 2 2 2 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">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 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 28 19 23 29 23 29 29 20 21 22 21 22 22 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">120.0399 120.5983 119.3618 123.6393 117.266 119.0939 114.9135 124.3558 120.7307 120.7125 119.5785 119.7089 121.4673 118.3128 120.2199 119.2245 119.7805 120.9949 115.813 126.5551 117.6223 119.724 118.9483 121.3277 120.2262 120.2182 119.5555 123.9263 117.8433 118.2303 111.0527 110.6318 108.9534 113.3051 112.5732 106.2079 112.8187 104.9116 106.2134 110.0732 108.2423 108.1904 110.1283 110.2946 109.8639 108.5027 109.5042 108.0452 110.5039 109.7678 110.4576</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">6 6 7 7 2 2 7 7 1 1 18 18 1 1 1 3 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 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 29 29 29 2 2 2 19 19 19 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 1 1 2 2 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 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">3 18 3 18 5 11 5 11 4 8 4 8 19 23 29 19 23 29 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 27 28 13 15 13 15 8 16 8 16 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.4472 179.8915 179.5986 -0.0626 -0.0342 -179.9099 179.9206 0.0449 0.659 -179.3518 -179.6856 0.3036 -60.8826 68.6399 -175.5281 119.4402 -111.0373 4.7947 -0.424 179.6793 179.5865 -0.3103 -179.562 1.5999 0.4265 -178.4115 -0.0069 -179.9467 179.8898 -0.0501 -0.0025 -179.9916 -179.9004 0.1106 0.252 -179.8738 -179.8092 0.0649 -0.257 179.8835 178.6896 -1.1699 -177.0118 61.8699 4.1687 -116.9496 0.1792 -179.9357 -179.832 0.0531 -0.0434 179.8156 -179.9293 -0.0703 68.3694 -171.2188 -52.2132 -61.0283 59.3834 178.389 -176.2122 -55.8004 63.2052 172.5204 -66.7903 53.5656 -57.7072 62.9821 -176.6621 56.6917 177.381 -62.2632</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 174</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="81">0.00351 0.00412 0.00540 0.00777 0.01187 0.01601 0.01707 0.01857 0.01919 0.02071 0.02130 0.02183 0.02235 0.02248 0.02302 0.02323 0.02390 0.02494 0.02951 0.04041 0.04802 0.05296 0.05874 0.06047 0.06127 0.06175 0.06379 0.14813 0.15848 0.15944 0.15992 0.15996 0.16000 0.16002 0.16006 0.16079 0.16121 0.16352 0.16453 0.16634 0.17540 0.18569 0.19391 0.21915 0.22181 0.22365 0.23271 0.23592 0.23748 0.24356 0.24953 0.25270 0.27421 0.33238 0.34375 0.34614 0.34875 0.34908 0.34958 0.35040 0.35209 0.35376 0.35381 0.35406 0.35446 0.35512 0.35599 0.35643 0.36210 0.37721 0.39052 0.39676 0.41668 0.42079 0.43362 0.43782 0.48398 0.50158 0.50631 0.51041 0.87683</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.04996010e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.58962 2.64740 2.04865 2.68692 2.78598 2.69896 2.74949 2.67184 2.68467 2.58270 2.04859 2.04492 2.63366 2.91236 2.57459 2.04940 2.65422 2.04582 2.04736 2.24710 2.27435 2.82339 2.82416 1.94032 2.05477 2.05781 2.05664 2.05846 2.05534 2.05711 2.10370 2.10068 2.07879 2.15359 2.03709 2.09248 2.00086 2.21208 2.07019 2.11788 2.09666 2.06865 2.11484 2.06790 2.10044 2.07537 2.09316 2.11464 2.04676 2.29020 1.94506 2.11649 2.06232 2.10437 2.07444 2.11206 2.09667 2.16155 2.06104 2.06055 2.06834 2.22816 1.98647 1.97400 1.96994 1.85258 1.96814 1.85291 1.83208 1.90673 1.89197 1.89108 1.92167 1.92237 1.92937 1.89138 1.90764 1.88670 1.92574 1.92634 1.92521 -0.00458 3.12895 -3.14083 -0.00730 -0.00681 3.14082 3.12951 -0.00605 0.01587 -3.13696 -3.11741 0.01295 -1.10745 1.15332 -3.13226 2.02637 -1.99604 0.00156 -0.01669 3.12095 3.13516 -0.01039 -3.10630 0.09220 0.02366 -3.06103 0.00665 -3.13974 -3.13105 0.00575 -0.00844 3.13791 3.12931 -0.00753 0.00567 3.14116 -3.13104 0.00445 -0.02005 3.13215 3.07556 -0.05542 -3.11842 0.04722 0.07751 -3.04004 0.01305 -3.13438 -3.13341 0.00234 0.00170 3.13269 -3.13410 -0.00311 1.19389 -2.99506 -0.90064 -1.06780 1.02643 3.12085 -3.06468 -0.97046 1.12396 2.99176 -1.19209 0.90382 -1.02765 1.07169 -3.11560 0.98182 3.08115 -1.10613</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">-0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00005 0.00001 -0.00002 0.00002 0.00004 -0.00002 -0.00000 0.00002 0.00002 0.00005 0.00004 0.00008 0.00006 0.00009 0.00006 0.00004 0.00007 -0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00025 -0.00001 -0.00026 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00004 0.00004 -0.00001 0.00023 0.00019 -0.00009 -0.00019 -0.00032 -0.00042 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00005 -0.00001 0.00022 0.00020 0.00020 0.00022 0.00020 0.00020 0.00021 0.00019 0.00019 0.00015 0.00018 0.00013 0.00016 0.00018 0.00013 0.00014 0.00017 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 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 0.00004 -0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00008 0.00008 0.00007 0.00006 -0.00001 -0.00004 0.00000 -0.00002 -0.00009 -0.00004 -0.00009 -0.00004 -0.00015 -0.00012 -0.00014 -0.00015 -0.00012 -0.00014 0.00004 0.00005 -0.00001 0.00000 -0.00008 0.00004 -0.00003 0.00010 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00005 0.00001 -0.00004 -0.00004 -0.00001 -0.00003 -0.00001 0.00006 0.00010 -0.00004 -0.00001 -0.00003 0.00001 0.00010 0.00013 0.00003 -0.00001 0.00007 0.00004 -0.00006 -0.00010 -0.00002 -0.00006 0.00017 0.00016 0.00015 0.00012 0.00011 0.00010 0.00016 0.00015 0.00014 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">-0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00005 0.00003 0.00007 0.00005 0.00001 -0.00000 -0.00002 -0.00002 -0.00007 -0.00003 -0.00004 -0.00000 -0.00007 -0.00006 -0.00005 -0.00010 -0.00008 -0.00008 0.00004 0.00003 -0.00000 -0.00001 -0.00009 -0.00020 -0.00005 -0.00016 0.00002 0.00003 0.00003 0.00004 0.00003 -0.00002 0.00002 -0.00003 -0.00004 -0.00003 -0.00005 -0.00005 0.00010 0.00009 0.00019 0.00018 -0.00011 -0.00019 -0.00022 -0.00030 0.00002 0.00001 0.00006 0.00005 -0.00008 -0.00008 -0.00007 -0.00007 0.00039 0.00035 0.00035 0.00034 0.00030 0.00030 0.00037 0.00034 0.00034 0.00012 0.00013 0.00010 0.00015 0.00017 0.00014 0.00011 0.00013 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.58962 2.64740 2.04864 2.68692 2.78597 2.69896 2.74950 2.67184 2.68467 2.58270 2.04859 2.04492 2.63366 2.91238 2.57459 2.04940 2.65421 2.04582 2.04736 2.24710 2.27436 2.82339 2.82416 1.94033 2.05477 2.05781 2.05664 2.05846 2.05535 2.05712 2.10369 2.10069 2.07879 2.15359 2.03710 2.09246 2.00085 2.21209 2.07019 2.11788 2.09666 2.06864 2.11484 2.06790 2.10044 2.07537 2.09316 2.11463 2.04676 2.29020 1.94507 2.11649 2.06232 2.10437 2.07444 2.11206 2.09667 2.16156 2.06102 2.06056 2.06833 2.22817 1.98646 1.97402 1.96998 1.85256 1.96811 1.85290 1.83207 1.90672 1.89196 1.89110 1.92165 1.92239 1.92936 1.89137 1.90765 1.88671 1.92575 1.92635 1.92517 -0.00453 3.12897 -3.14075 -0.00726 -0.00680 3.14081 3.12950 -0.00608 0.01580 -3.13698 -3.11745 0.01295 -1.10753 1.15327 -3.13232 2.02627 -1.99612 0.00148 -0.01665 3.12098 3.13516 -0.01040 -3.10639 0.09199 0.02361 -3.06119 0.00667 -3.13971 -3.13102 0.00579 -0.00841 3.13789 3.12932 -0.00755 0.00563 3.14113 -3.13109 0.00440 -0.01995 3.13224 3.07575 -0.05524 -3.11853 0.04703 0.07729 -3.04033 0.01307 -3.13437 -3.13335 0.00239 0.00161 3.13261 -3.13418 -0.00318 1.19428 -2.99471 -0.90029 -1.06746 1.02673 3.12115 -3.06431 -0.97012 1.12430 2.99188 -1.19196 0.90392 -1.02749 1.07186 -3.11545 0.98193 3.08128 -1.10603</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">0.000005 0.000001 0.001039 0.000149</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.365865e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 19 19 19 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 19 23 29 20 21 22 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3704 1.4009 1.0841 1.4219 1.4743 1.4282 1.455 1.4139 1.4207 1.3667 1.0841 1.0821 1.3937 1.5412 1.3624 1.0845 1.4046 1.0826 1.0834 1.1891 1.2035 1.4941 1.4945 1.0268 1.0873 1.0889 1.0883 1.0893 1.0876 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">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 27 2 2 2 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">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 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 28 19 23 29 23 29 29 20 21 22 21 22 22 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">120.5331 120.3602 119.106 123.3916 116.7168 119.89 114.6406 126.7431 118.6133 121.3453 120.1295 118.5248 121.1716 118.4817 120.3462 118.91 119.9294 121.1597 117.271 131.2186 111.4438 121.266 118.1621 120.5713 118.8568 121.0121 120.1302 123.8475 118.0887 118.0611 118.5071 127.6639 113.8164 113.102 112.869 106.1448 112.7663 106.1642 104.9702 109.2474 108.4019 108.3509 110.1036 110.1435 110.5448 108.3681 109.2996 108.1002 110.3366 110.3709 110.3062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">6 6 7 7 2 2 7 7 1 1 18 18 1 1 1 3 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 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 29 29 29 2 2 2 19 19 19 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 1 1 2 2 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 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">3 18 3 18 5 11 5 11 4 8 4 8 19 23 29 19 23 29 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 27 28 13 15 13 15 8 16 8 16 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-0.2623 179.2754 -179.9562 -0.4185 -0.3899 179.9554 179.3078 -0.3469 0.9093 -179.7343 -178.6143 0.742 -63.4525 66.0806 -179.4655 116.1023 -114.3647 0.0893 -0.9561 178.8173 179.6314 -0.5952 -177.978 5.2825 1.3556 -175.3839 0.3811 -179.8936 -179.3958 0.3294 -0.4836 179.7891 179.2961 -0.4312 0.3249 179.9751 -179.3953 0.255 -1.1487 179.4589 176.2168 -3.1756 -178.6723 2.7052 4.4412 -174.1813 0.7479 -179.5868 -179.5313 0.134 0.0973 179.4899 -179.571 -0.1784 68.4051 -171.6046 -51.603 -61.1802 58.8101 178.8116 -175.5934 -55.6031 64.3984 171.4154 -68.3016 51.7848 -58.8799 61.4031 -178.5105 56.254 176.537</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.118916"
                                 y3="1.800951"
                                 z3="0.235995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.834269"
                                 y3="0.468651"
                                 z3="0.110984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.489858"
                                 y3="-0.048504"
                                 z3="-0.013272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.526158"
                                 y3="0.940131"
                                 z3="-0.013371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.213311"
                                 y3="2.316738"
                                 z3="0.112504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.077632"
                                 y3="2.746205"
                                 z3="0.237559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.144346"
                                 y3="2.139426"
                                 z3="0.333801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.80866"
                                 y3="-1.451314"
                                 z3="-0.132539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.877424"
                                 y3="0.536207"
                                 z3="-0.138465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.029042"
                                 y3="3.032364"
                                 z3="0.108617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.30789"
                                 y3="3.800126"
                                 z3="0.335319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.179264"
                                 y3="-0.789869"
                                 z3="-0.25768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.151312"
                                 y3="-1.755125"
                                 z3="-0.252668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.654141"
                                 y3="1.293624"
                                 z3="-0.137467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.212037"
                                 y3="-1.108289"
                                 z3="-0.355064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.428006"
                                 y3="-2.799982"
                                 z3="-0.346368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a17"
                                 x3="0.247901"
                                 y3="-2.691966"
                                 z3="-0.112234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="1.97222"
                                 y3="-0.468195"
                                 z3="0.114364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.926351"
                                 y3="-0.237935"
                                 z3="-1.000681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.447228"
                                 y3="0.707363"
                                 z3="-0.857597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.640232"
                                 y3="-1.061145"
                                 z3="-1.01427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.363253"
                                 y3="-0.221438"
                                 z3="-1.931666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.64147"
                                 y3="-0.547621"
                                 z3="1.438089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.379376"
                                 y3="-1.348508"
                                 z3="1.40495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.121468"
                                 y3="0.404408"
                                 z3="1.660596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.88449"
                                 y3="-0.775528"
                                 z3="2.185233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.318377"
                                 y3="-3.749605"
                                 z3="-0.29218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.845833"
                                 y3="-2.736001"
                                 z3="0.965631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.567361"
                                 y3="-1.423121"
                                 z3="-0.06822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 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 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H15BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.9461</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C12H15BN/c1-14(2)11-8-4-6-9-5-3-7-10(13)12(9)11/h3-8,14H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:29nC3C3C3C3C3C3HC3C3HHC3C3HHHBN4CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s18;/rC:1.1189,1.801,.236;.8343,.4687,.111;-.4899,-.0485,-.0133;-1.5262,.9401,-.0134;-1.2133,2.3167,.1125;.0776,2.7462,.2376;2.1443,2.1394,.3338;-.8087,-1.4513,-.1325;-2.8774,.5362,-.1385;-2.029,3.0324,.1086;.3079,3.8001,.3353;-3.1793,-.7899,-.2577;-2.1513,-1.7551,-.2527;-3.6541,1.2936,-.1375;-4.212,-1.1083,-.3551;-2.428,-2.8,-.3464;.2479,-2.692,-.1122;1.9722,-.4682,.1144;2.9264,-.2379,-1.0007;3.4472,.7074,-.8576;3.6402,-1.0611,-1.0143;2.3633,-.2214,-1.9317;2.6415,-.5476,1.4381;3.3794,-1.3485,1.4049;3.1215,.4044,1.6606;1.8845,-.7755,2.1852;-.3184,-3.7496,-.2922;.8458,-2.736,.9656;1.5674,-1.4231,-.0682;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0351283 0.6669028 0.4430875</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="10">O|O|O|O|O|V|V|V|V|V</array>
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="413">1.10438 0.88463 0.23504 0.23769 0.16934 0.75559 0.52868 0.52788 0.43331 0.45439 0.26540 0.13932 0.35260 0.11738 0.16137 -0.11219 -0.00116 0.00408 0.00455 0.01261 0.02135 0.01484 1.10446 0.88466 0.20458 0.22520 0.19997 0.75175 0.48745 0.51097 0.49759 0.41668 0.11886 0.11992 0.39380 -0.11939 -0.03541 0.15545 -0.03004 0.00635 0.01059 0.01111 0.02197 0.03386 1.10446 0.88485 0.22485 0.23372 0.16949 0.76119 0.52178 0.53946 0.44411 0.36654 0.19425 0.18505 0.34912 -0.24532 0.15458 -0.14190 -0.01369 0.00460 0.01045 0.01128 0.02143 0.02312 1.10441 0.88485 0.23288 0.23264 0.16930 0.76147 0.53406 0.53341 0.44483 0.37289 0.20037 0.15676 0.35863 0.07025 0.17247 -0.14037 -0.03756 0.00452 0.00992 0.01001 0.02274 0.02463 1.10444 0.88461 0.24277 0.23100 0.16300 0.76083 0.53539 0.52724 0.41981 0.46501 0.20678 0.18327 0.34030 0.05814 -0.05720 -0.02856 0.02734 0.00406 0.00808 0.00709 0.01722 0.02192 1.10439 0.88468 0.23882 0.23308 0.16854 0.75581 0.53198 0.52778 0.43450 0.44624 0.15259 0.25416 0.35215 0.24828 -0.07562 0.13327 0.02169 0.00385 0.01010 0.00458 0.02044 0.01939 0.27088 0.48566 0.02300 -0.02464 0.01416 0.00552 0.00582 1.10451 0.88485 0.23243 0.22267 0.16791 0.75132 0.52676 0.52383 0.43339 0.45466 0.25916 0.18275 0.38232 0.38645 -0.42675 -0.26000 -0.00472 0.00367 0.00774 0.00691 0.01967 0.01669 1.10446 0.88461 0.23127 0.24511 0.15923 0.76437 0.52867 0.53911 0.41103 0.44780 0.19452 0.20849 0.33284 -0.04406 0.03947 0.01976 0.02658 0.00397 0.00653 0.00879 0.01684 0.02280 0.27040 0.48886 0.01717 -0.01787 0.01027 0.00912 0.00529 0.27029 0.48765 -0.00113 -0.05496 0.00454 0.01466 0.00564 1.10440 0.88466 0.23273 0.24026 0.16706 0.75669 0.52880 0.53298 0.43118 0.45556 0.24074 0.15516 0.35536 0.21694 0.05644 0.08194 0.01176 0.00376 0.00438 0.00913 0.02038 0.01978 1.10452 0.88461 0.23988 0.23607 0.15362 0.76831 0.53519 0.53592 0.39852 0.46100 0.15555 0.26487 0.33081 -0.12765 -0.05462 0.19228 0.01175 0.00379 0.01146 0.00412 0.02181 0.01940 0.27027 0.48713 0.00960 -0.03591 0.01008 0.00941 0.00511 0.27010 0.48813 0.00247 -0.05253 0.01410 0.00496 0.00549 0.27193 0.48367 0.01739 -0.05811 0.00484 0.01467 0.00511 1.13292 0.85413 0.12783 0.20339 0.10271 0.67277 0.29236 0.44363 0.24291 0.49162 0.16340 0.20111 0.15657 0.23808 -0.00204 0.07768 0.03986 0.01114 0.01092 0.00604 0.01080 0.01794 1.09543 0.89593 0.25871 0.26795 0.25605 0.86079 0.60720 0.61875 0.60415 0.68042 0.39099 0.40339 0.38226 -0.49433 -0.08815 0.10238 -0.01966 0.00949 0.00947 0.00574 0.00612 0.00831 1.10438 0.88481 0.20734 0.23405 0.19635 0.74109 0.50030 0.54971 0.47966 0.53383 0.24559 0.35335 0.21451 0.06594 0.00125 0.01836 -0.03843 0.01293 0.01907 0.00367 0.00619 0.01406 0.27023 0.46508 0.00604 0.01023 0.00657 0.01193 0.00370 0.26996 0.46793 -0.00097 0.00268 0.00851 0.00952 0.00366 0.26958 0.47019 -0.01641 -0.00248 0.00582 0.00471 0.01119 1.10439 0.88479 0.22182 0.23501 0.18013 0.74345 0.52794 0.55202 0.44966 0.52740 0.29511 0.35274 0.16048 0.10322 0.01319 0.01288 -0.04426 0.01561 0.01722 0.00531 0.00517 0.01261 0.26996 0.46656 -0.00084 -0.00167 0.00895 0.00968 0.00306 0.26965 0.46382 0.00184 0.01463 0.00649 0.01167 0.00388 0.26945 0.46724 -0.01614 0.01443 0.00845 0.00515 0.00831 0.25528 0.53892 0.14137 0.00535 0.00404 0.00847 0.00148 0.24875 0.52865 0.15526 -0.04681 0.00220 0.00304 0.00844 0.25647 0.41441 -0.02009 -0.20303 0.01212 0.02573 0.00751</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.0126 -0.3407 0.1362</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0238</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.8853 -65.6130 -80.7979</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6273 1.7443 1.8761</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.5467 -3.1810 -18.3658 -3.6273 1.7443 1.8761</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.5610 31.3219 -5.4046 2.6902 -6.6030 -5.2207 28.8131 -5.8997 -2.1639 0.1964</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1523.8280 -1218.9908 -243.0689 -18.6758 -39.1401 4.5447 -6.1792 -60.1563 -35.9265 -457.4689 -351.4131 -281.8303 -1.8307 -17.8499 -9.9630</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.111228"
                                 y3="1.795395"
                                 z3="0.271427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.839624"
                                 y3="0.456731"
                                 z3="0.16133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.475573"
                                 y3="-0.066362"
                                 z3="0.026035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.508103"
                                 y3="0.919835"
                                 z3="-0.007634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.213177"
                                 y3="2.297731"
                                 z3="0.10842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.073533"
                                 y3="2.736324"
                                 z3="0.249497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.133999"
                                 y3="2.140545"
                                 z3="0.371806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.846988"
                                 y3="-1.468291"
                                 z3="-0.090469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.864348"
                                 y3="0.527241"
                                 z3="-0.165008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.033157"
                                 y3="3.006212"
                                 z3="0.078671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.299076"
                                 y3="3.790986"
                                 z3="0.337904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.21026"
                                 y3="-0.783979"
                                 z3="-0.296225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.199719"
                                 y3="-1.758719"
                                 z3="-0.258093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.622779"
                                 y3="1.302225"
                                 z3="-0.182805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.244466"
                                 y3="-1.078057"
                                 z3="-0.422572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.490111"
                                 y3="-2.797959"
                                 z3="-0.355247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a17"
                                 x3="-0.002028"
                                 y3="-2.753809"
                                 z3="0.002481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="1.995903"
                                 y3="-0.457731"
                                 z3="0.177844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.918077"
                                 y3="-0.257729"
                                 z3="-0.98054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.414131"
                                 y3="0.704808"
                                 z3="-0.881763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.654087"
                                 y3="-1.06027"
                                 z3="-0.976554">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.329457"
                                 y3="-0.283858"
                                 z3="-1.895583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.710049"
                                 y3="-0.467375"
                                 z3="1.490618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.446927"
                                 y3="-1.269441"
                                 z3="1.474637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.199199"
                                 y3="0.492383"
                                 z3="1.640801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.975142"
                                 y3="-0.643538"
                                 z3="2.274122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.543117"
                                 y3="-3.801128"
                                 z3="-0.153549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.173734"
                                 y3="-2.845254"
                                 z3="0.242732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.612305"
                                 y3="-1.404869"
                                 z3="0.077618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 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 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H15BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.9461</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C12H15BN/c1-14(2)11-8-4-6-9-5-3-7-10(13)12(9)11/h3-8,14H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:29nC3C3C3C3C3C3HC3C3HHC3C3HHHBN4CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s18;/rC:1.1112,1.7954,.2714;.8396,.4567,.1613;-.4756,-.0664,.026;-1.5081,.9198,-.0076;-1.2132,2.2977,.1084;.0735,2.7363,.2495;2.134,2.1405,.3718;-.847,-1.4683,-.0905;-2.8643,.5272,-.165;-2.0332,3.0062,.0787;.2991,3.791,.3379;-3.2103,-.784,-.2962;-2.1997,-1.7587,-.2581;-3.6228,1.3022,-.1828;-4.2445,-1.0781,-.4226;-2.4901,-2.798,-.3552;-.002,-2.7538,.0025;1.9959,-.4577,.1778;2.9181,-.2577,-.9805;3.4141,.7048,-.8818;3.6541,-1.0603,-.9766;2.3295,-.2839,-1.8956;2.71,-.4674,1.4906;3.4469,-1.2694,1.4746;3.1992,.4924,1.6408;1.9751,-.6435,2.2741;-.5431,-3.8011,-.1535;1.1737,-2.8453,.2427;1.6123,-1.4049,.0776;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.370369 0.000000 2.458515 1.421856 0.000000 2.775856 2.398925 1.428229 0.000000 2.383647 2.757912 2.477859 1.413877 0.000000 1.400942 2.406494 2.864700 2.422256 1.366708 0.000000 1.084096 2.134229 3.435093 3.859925 3.361201 2.148356 0.000000 3.823248 2.571726 1.454966 2.479331 3.789007 4.317607 4.703582 0.000000 4.195700 3.718989 2.468827 1.420667 2.436342 3.699055 5.279621 2.838564 0.000000 3.374965 3.841817 3.445221 2.153160 1.084065 2.130766 4.266204 4.632147 2.625939 0.000000 2.155550 3.382400 3.946705 3.410103 2.137612 1.082126 2.468208 5.399719 4.572986 2.474345 0.000000 5.064648 4.260315 2.845582 2.425614 3.694457 4.844961 6.128639 2.468942 1.362414 3.986435 5.800678 0.000000 4.886153 3.784408 2.432587 2.777717 4.190750 5.062681 5.863629 1.393674 2.382438 4.779720 6.115424 1.404551 0.000000 4.781252 4.554814 3.438248 2.156098 2.623361 3.988264 5.843875 3.922920 1.084497 2.344961 4.673972 2.129620 3.376410 0.000000 6.117338 5.342705 3.928019 3.413419 4.567999 5.800543 7.188550 3.435903 2.132615 4.671444 6.702961 1.082602 2.161329 2.471786 0.000000 5.870372 4.684762 3.415459 3.860980 5.273671 6.129134 6.804397 2.130253 3.351597 5.838279 7.188478 2.139676 1.083414 4.257251 2.457714 0.000000 4.691155 3.322828 2.728951 3.970394 5.195784 5.496207 5.352917 1.541153 4.357318 6.108120 6.560299 3.776534 2.426510 5.440182 4.581167 2.514055 0.000000 2.422392 1.474277 2.506872 3.769635 4.230318 3.728623 2.609163 3.029068 4.970891 5.314326 4.577821 5.237872 4.414278 5.898907 6.299802 5.087747 3.048681 0.000000 3.007897 2.476749 3.544950 4.682336 4.978300 4.309150 2.862750 4.053813 5.892173 6.024114 4.998956 6.188840 5.382075 6.771457 7.230926 6.007683 3.965320 1.494075 0.000000 2.796889 2.788847 4.067997 5.003871 4.992980 4.070184 2.295977 4.848261 6.321753 5.990980 4.551445 6.814829 6.162243 7.096728 7.876774 6.885250 4.941059 2.117932 1.087338 0.000000 4.022240 3.393711 4.364302 5.613184 6.011955 5.360755 3.791300 4.605573 6.757869 7.070680 6.043061 6.903510 5.938945 7.691827 7.917976 6.415353 4.146537 2.108379 1.088944 1.783834 0.000000 3.240881 2.645556 3.407068 4.442983 4.819843 4.337287 3.325205 3.840719 5.534292 5.809874 5.071023 5.787619 5.036867 6.393621 6.783581 5.649918 3.890904 2.107272 1.088329 1.783763 1.789435 0.000000 3.027009 2.473755 3.529022 4.686354 4.994796 4.330737 2.895655 4.019226 5.899513 6.046272 5.027442 6.192181 5.369486 6.785023 7.238681 5.990034 3.846778 1.494481 2.488745 2.738236 2.707337 3.412461 0.000000 4.036883 3.391530 4.351075 5.616261 6.025599 5.378374 3.816808 4.574583 6.763778 7.089517 6.067047 6.905778 5.926750 7.703332 7.924239 6.397911 4.033099 2.108558 2.707608 3.074305 2.468806 3.684901 1.089292 0.000000 2.816496 2.785265 4.052606 5.005872 5.007649 4.091551 2.336972 4.818005 6.326829 6.011418 4.581380 6.816329 6.149925 7.107797 7.882382 6.868683 4.844555 2.119170 2.741009 2.540600 3.077044 3.723576 1.087638 1.786897 0.000000 3.271930 2.638917 3.375357 4.447870 4.848372 4.374779 3.375672 3.773053 5.544434 5.848687 5.120854 5.789197 5.008514 6.415544 6.792974 5.611916 3.677337 2.104599 3.410396 3.721335 3.682311 4.200161 1.088577 1.788039 1.785980 0.000000 5.851370 4.487815 3.739691 4.820786 6.141147 6.578828 6.538075 2.353390 4.911519 6.972376 7.654476 4.029540 2.631862 5.960653 4.602985 2.199503 1.189116 4.211264 5.021897 6.040990 5.079976 4.863903 4.939664 4.998088 5.971503 4.712281 0.000000 4.641159 3.319844 3.238736 4.629345 5.671480 5.688981 5.079071 2.467867 5.276939 6.674633 6.694309 4.874293 3.579326 6.355250 5.737814 3.712624 1.203537 2.525953 3.351778 4.345896 3.290133 3.531124 3.093832 3.027901 4.146918 3.101025 2.004572 0.000000 3.245047 2.017324 2.480624 3.892102 4.657633 4.421181 3.595646 2.465846 4.881837 5.722502 5.365560 4.876719 3.843103 5.899346 5.887169 4.354065 2.105079 1.026773 2.034864 2.935596 2.323554 2.380020 2.020027 2.309944 2.925977 2.352851 3.231305 1.514700 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0351516 0.6559506 0.4381265</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">6 6 6 6 6 6 1 6 6 1 1 6 6 1 1 1 5 7 6 1 1 1 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393605 0.001176492 -0.000939035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004332141 -0.000487254 -0.001716530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006373392 0.006411717 0.003637435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005296394 -0.000363412 0.001928703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001476419 -0.000989262 -0.000226264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001766292 -0.000962132 0.000394914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000327556 0.000230588 0.000021365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029829775 0.001344483 -0.020915849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002364916 -0.003507078 -0.000247491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000484819 -0.000394275 -0.000016453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055043 -0.000754434 0.000089237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002068775 -0.002124159 0.004844641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002806389 -0.010618689 -0.006624748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000210925 -0.000769159 -0.000903112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001681439 -0.000602133 0.000391119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001106657 0.000384140 -0.002432651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.082616640 -0.003582138 0.061670528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005898224 -0.010422447 -0.007755829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004800811 0.001007734 -0.005142765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000438891 -0.000534281 0.000345096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000630973 0.000788465 0.000170178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000502 0.000732098 -0.000527883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000805750 -0.004412088 0.003948654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000533351 0.000398422 0.000190261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001235113 -0.000726289 -0.001195577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000162088 0.000936402 0.000939082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016525301 0.004772263 -0.017880469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023123270 0.003151459 -0.024437504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009489629 0.019914968 0.012390946</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082616640</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013154541</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-545.655674330</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT55118.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-13T11:12:47.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">C C C C C C H C C H H C C H H H B N C H H H C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.311069 0.029632 0.196566 -0.123115 -0.122555 -0.470693 0.219606 0.123787 -0.152190 0.216762 0.273311 -0.510088 -0.151209 0.244313 0.267278 0.260493 -0.495759 0.138621 -0.348010 0.226230 0.238709 0.257420 -0.375919 0.244299 0.228021 0.243108 0.045089 0.100462 0.506898</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-10.37529 -10.37475 -10.36929 -10.36655 -10.36215 -10.35997 -10.35452 -10.35203 -6.92281 -1.20147 -1.05726 -1.00484 -0.95601 -0.92517 -0.92324 -0.90461 -0.86817 -0.80494 -0.79795 -0.76506 -0.73999 -0.69575 -0.67820 -0.66407 -0.66164 -0.65644 -0.63064 -0.60677 -0.59023 -0.58931 -0.57827 -0.57407 -0.56293 -0.55939 -0.55071 -0.54385 -0.53004 -0.49973 -0.49401 -0.47882 -0.47115 -0.44710 -0.39723 -0.37303</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="360">-0.08731 -0.03570 -0.02640 -0.00516 0.00916 0.01121 0.01656 0.02493 0.02653 0.02868 0.03055 0.04367 0.04511 0.04926 0.04996 0.05721 0.06801 0.07091 0.07339 0.07552 0.07927 0.08408 0.09190 0.09372 0.10079 0.10373 0.10702 0.11023 0.11651 0.11831 0.12272 0.12577 0.12980 0.13274 0.13421 0.13757 0.13798 0.14319 0.14391 0.14879 0.15089 0.15458 0.15707 0.16236 0.16470 0.16974 0.17213 0.17289 0.18069 0.18468 0.18602 0.18806 0.19138 0.19269 0.19966 0.20246 0.20949 0.21203 0.21653 0.22541 0.22672 0.23152 0.23526 0.24219 0.24445 0.24844 0.25027 0.25284 0.25790 0.26068 0.26512 0.26857 0.27012 0.27835 0.28425 0.28605 0.28889 0.29113 0.29707 0.30663 0.31192 0.31775 0.31990 0.32445 0.32884 0.33538 0.34061 0.34830 0.35073 0.36641 0.36919 0.37856 0.38738 0.39533 0.40706 0.41619 0.42639 0.43804 0.44347 0.45693 0.48088 0.49486 0.50769 0.51118 0.52434 0.52907 0.53545 0.55275 0.56188 0.56303 0.57483 0.58008 0.58369 0.58972 0.59539 0.60960 0.61526 0.61907 0.62808 0.63049 0.63661 0.64293 0.64500 0.65463 0.65910 0.65990 0.66292 0.67501 0.67738 0.68004 0.69876 0.70990 0.71215 0.72069 0.72515 0.73217 0.74130 0.75491 0.75908 0.77004 0.77292 0.79560 0.80132 0.81063 0.82056 0.82870 0.83302 0.84664 0.85357 0.86806 0.87214 0.88691 0.88985 0.90124 0.90611 0.90956 0.93235 0.93598 0.94698 0.95059 0.95527 0.96323 0.97203 0.97546 0.98516 1.01171 1.02078 1.03377 1.03697 1.04388 1.06536 1.07713 1.09684 1.11334 1.12211 1.13033 1.14136 1.14975 1.16557 1.17830 1.19621 1.20706 1.23986 1.27000 1.30316 1.33537 1.36808 1.37701 1.39858 1.40775 1.44110 1.45627 1.46452 1.48389 1.50320 1.50913 1.52786 1.53071 1.54507 1.54570 1.55106 1.57024 1.58321 1.59685 1.59864 1.60694 1.61759 1.63405 1.64686 1.65645 1.66082 1.67108 1.67347 1.68589 1.69053 1.69331 1.72769 1.74101 1.74774 1.76379 1.77214 1.77587 1.79384 1.80851 1.81279 1.82597 1.83215 1.85061 1.88412 1.89701 1.90438 1.91084 1.92303 1.93399 1.94919 1.95805 1.96296 1.97799 1.98789 1.99660 2.00812 2.01456 2.04227 2.05015 2.05670 2.06291 2.08727 2.11249 2.12988 2.14472 2.15341 2.17436 2.18326 2.20562 2.21085 2.21834 2.23043 2.24435 2.28534 2.29630 2.31164 2.37405 2.37991 2.40253 2.42279 2.46229 2.47573 2.49049 2.49753 2.51386 2.52315 2.53715 2.54495 2.57520 2.59767 2.62009 2.63064 2.63950 2.66248 2.67120 2.68283 2.70559 2.70967 2.72267 2.72555 2.73739 2.74918 2.75469 2.76102 2.76798 2.77265 2.78682 2.79064 2.80914 2.81879 2.83458 2.84964 2.85529 2.86930 2.87239 2.88342 2.90978 2.95470 2.96004 2.96392 2.99292 3.00695 3.01943 3.02471 3.08025 3.09417 3.11099 3.12556 3.16327 3.25862 3.29018 3.30644 3.38235 3.41015 3.43331 3.43685 3.44712 3.45967 3.49767 3.56148 3.58528 3.62608 3.64652 3.68929 3.77915 3.78349 3.79638 3.85485 3.88300 3.97067 4.05025 4.09689 4.10474 4.18126 4.23627 4.44709 4.77120 4.77808 4.85100 4.87844 4.93303 14.75522 23.61228 23.86007 23.98108 23.98159 24.00433 24.01512 24.02361 24.07640 24.14706 24.18330 24.27162 24.27783 35.58460</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">45 46 47 48 49 50 51 52 53 54</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">-0.47882 -0.47115 -0.44710 -0.39723 -0.37303 -0.08731 -0.03570 -0.02640 -0.00516 0.00916</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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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">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">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  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">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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <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">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">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
                               dictRef="x:label"
                               size="413">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  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|19  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20  H  1S|2S|3S|4S|5PX|5PY|5PZ|21  H  1S|2S|3S|4S|5PX|5PY|5PZ|22  H  1S|2S|3S|4S|5PX|5PY|5PZ|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  H  1S|2S|3S|4S|5PX|5PY|5PZ|26  H  1S|2S|3S|4S|5PX|5PY|5PZ|27  H  1S|2S|3S|4S|5PX|5PY|5PZ|28  H  1S|2S|3S|4S|5PX|5PY|5PZ|29  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                  </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">C C C C C C H C C H H C C H H H B N C H H H C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.339416 -0.039395 0.316113 -0.224246 -0.122572 -0.486251 0.214190 0.178547 -0.228475 0.217655 0.273399 -0.416530 -0.235512 0.244160 0.267398 0.275518 -0.313808 0.312041 -0.315877 0.217489 0.239502 0.251784 -0.298584 0.246459 0.232897 0.239396 0.001047 0.053890 0.239181</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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">45 46 47 48 49 50 51 52 53 54</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">-0.478819 -0.471147 -0.447096 -0.397233 -0.373026 -0.087305 -0.035704 -0.026403 -0.005156 0.009156</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.337622 1.247792 1.100629 1.154719 1.177561 1.049371 1.138243 1.275995 0.198601 0.150405</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.432115233674D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.3067 -0.0413 0.6304</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3441</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.3508 -65.6705 -80.2328</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4002 3.3813 0.7306</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.7339 -3.5858 -18.1481 -2.4002 3.3813 0.7306</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">43.4821 32.9857 -9.3792 0.9977 -6.0622 -5.9491 29.1364 -6.1734 -1.4482 -1.7918</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1540.3860 -1218.9088 -243.4957 -33.0764 -39.3217 -7.9570 -14.0840 -71.1137 -37.1761 -464.4143 -354.7439 -279.5089 -3.9283 -15.2125 -14.1309</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-545.6556743</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.448E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.36E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.1586562,-2.6659576,-13.4926986,-1.7845101,2.5139281,0.5432133</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H15B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1589646 -0.0709249 0.1345717</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.1112282"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004928 -0.000005659 0.000007824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001749 0.000000291 0.000001052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001065 0.000002654 -0.000003174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001447 -0.000000745 -0.000003435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003385 0.000003828 -0.000001958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000231 -0.000000654 0.000004005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000239 -0.000001655 0.000006323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007257 0.000001289 -0.000007646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000185 0.000004431 -0.000010277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003413 0.000002566 0.000000230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003236 0.000000072 0.000005640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002745 0.000003757 -0.000010523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001804 0.000007728 -0.000009351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002187 0.000004023 -0.000006747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000275 0.000005833 -0.000016805</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000802 0.000002394 -0.000009470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000171 -0.000002917 -0.000005805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007722 0.000004615 0.000003663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002719 -0.000000080 0.000004181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006426 -0.000003147 0.000013784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003032 -0.000004072 0.000006763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006906 0.000000791 0.000007705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001703 -0.000007046 0.000003180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006123 -0.000005155 0.000006252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003422 -0.000003820 0.000011872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008004 -0.000004839 0.000006812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003330 0.000001118 -0.000007976</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000323 -0.000005191 0.000006062</array>
                     </property>
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                        id="a26"
                        x3="1.97514236"
                        y3="-0.64353769"
                        z3="2.27412216"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.54311659"
                        y3="-3.80112762"
                        z3="-0.15354896"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.17373411"
                        y3="-2.84525426"
                        z3="0.24273183"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.61230468"
                        y3="-1.40486893"
                        z3="0.07761805"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 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 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.9461</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H15BN/c1-14(2)11-8-4-6-9-5-3-7-10(13)12(9)11/h3-8,14H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:29nC3C3C3C3C3C3HC3C3HHC3C3HHHBN4CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s18;/rC:1.1112,1.7954,.2714;.8396,.4567,.1613;-.4756,-.0664,.026;-1.5081,.9198,-.0076;-1.2132,2.2977,.1084;.0735,2.7363,.2495;2.134,2.1405,.3718;-.847,-1.4683,-.0905;-2.8643,.5272,-.165;-2.0332,3.0062,.0787;.2991,3.791,.3379;-3.2103,-.784,-.2962;-2.1997,-1.7587,-.2581;-3.6228,1.3022,-.1828;-4.2445,-1.0781,-.4226;-2.4901,-2.798,-.3552;-.002,-2.7538,.0025;1.9959,-.4577,.1778;2.9181,-.2577,-.9805;3.4141,.7048,-.8818;3.6541,-1.0603,-.9766;2.3295,-.2839,-1.8956;2.71,-.4674,1.4906;3.4469,-1.2694,1.4746;3.1992,.4924,1.6408;1.9751,-.6435,2.2741;-.5431,-3.8011,-.1535;1.1737,-2.8453,.2427;1.6123,-1.4049,.0776;</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-IRENE4676</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">h_naphthalene_prot</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">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/GenECPFreq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.111228"
                        y3="1.795395"
                        z3="0.271427">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.839624"
                        y3="0.456731"
                        z3="0.16133">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.475573"
                        y3="-0.066362"
                        z3="0.026035">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.508103"
                        y3="0.919835"
                        z3="-0.007634">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.213177"
                        y3="2.297731"
                        z3="0.10842">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="0.073533"
                        y3="2.736324"
                        z3="0.249497">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="2.133999"
                        y3="2.140545"
                        z3="0.371806">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.846988"
                        y3="-1.468291"
                        z3="-0.090469">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.864348"
                        y3="0.527241"
                        z3="-0.165008">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.033157"
                        y3="3.006212"
                        z3="0.078671">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="0.299076"
                        y3="3.790986"
                        z3="0.337904">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.21026"
                        y3="-0.783979"
                        z3="-0.296225">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.199719"
                        y3="-1.758719"
                        z3="-0.258093">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.622779"
                        y3="1.302225"
                        z3="-0.182805">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.244466"
                        y3="-1.078057"
                        z3="-0.422572">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.490111"
                        y3="-2.797959"
                        z3="-0.355247">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a17"
                        x3="-0.002028"
                        y3="-2.753809"
                        z3="0.002481">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a18"
                        x3="1.995903"
                        y3="-0.457731"
                        z3="0.177844">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="2.918077"
                        y3="-0.257729"
                        z3="-0.98054">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="3.414131"
                        y3="0.704808"
                        z3="-0.881763">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="3.654087"
                        y3="-1.06027"
                        z3="-0.976554">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="2.329457"
                        y3="-0.283858"
                        z3="-1.895583">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="2.710049"
                        y3="-0.467375"
                        z3="1.490618">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="3.446927"
                        y3="-1.269441"
                        z3="1.474637">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="3.199199"
                        y3="0.492383"
                        z3="1.640801">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="1.975142"
                        y3="-0.643538"
                        z3="2.274122">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.543117"
                        y3="-3.801128"
                        z3="-0.153549">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="1.173734"
                        y3="-2.845254"
                        z3="0.242732">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="1.612305"
                        y3="-1.404869"
                        z3="0.077618">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 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 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
               </bondArray>
               <formula concise="C12H15BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.9461</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H15BN/c1-14(2)11-8-4-6-9-5-3-7-10(13)12(9)11/h3-8,14H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:29nC3C3C3C3C3C3HC3C3HHC3C3HHHBN4CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s18;/rC:1.1112,1.7954,.2714;.8396,.4567,.1613;-.4756,-.0664,.026;-1.5081,.9198,-.0076;-1.2132,2.2977,.1084;.0735,2.7363,.2495;2.134,2.1405,.3718;-.847,-1.4683,-.0905;-2.8643,.5272,-.165;-2.0332,3.0062,.0787;.2991,3.791,.3379;-3.2103,-.784,-.2962;-2.1997,-1.7587,-.2581;-3.6228,1.3022,-.1828;-4.2445,-1.0781,-.4226;-2.4901,-2.798,-.3552;-.002,-2.7538,.0025;1.9959,-.4577,.1778;2.9181,-.2577,-.9805;3.4141,.7048,-.8818;3.6541,-1.0603,-.9766;2.3295,-.2839,-1.8956;2.71,-.4674,1.4906;3.4469,-1.2694,1.4746;3.1992,.4924,1.6408;1.9751,-.6435,2.2741;-.5431,-3.8011,-.1535;1.1737,-2.8453,.2427;1.6123,-1.4049,.0776;</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">h_naphthalene_prot</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 19 19 19 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 19 23 29 20 21 22 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3704 1.4009 1.0841 1.4219 1.4743 1.4282 1.455 1.4139 1.4207 1.3667 1.0841 1.0821 1.3937 1.5412 1.3624 1.0845 1.4046 1.0826 1.0834 1.1891 1.2035 1.4941 1.4945 1.0268 1.0873 1.0889 1.0883 1.0893 1.0876 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">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 27 2 2 2 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">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 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 28 19 23 29 23 29 29 20 21 22 21 22 22 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">120.5331 120.3602 119.106 123.3916 116.7168 119.89 114.6406 126.7431 118.6133 121.3453 120.1295 118.5248 121.1716 118.4817 120.3462 118.91 119.9294 121.1597 117.271 131.2186 111.4438 121.266 118.1621 120.5713 118.8568 121.0121 120.1302 123.8475 118.0887 118.0611 118.5071 127.6639 113.8164 113.102 112.869 106.1448 112.7663 106.1642 104.9702 109.2474 108.4019 108.3509 110.1036 110.1435 110.5448 108.3681 109.2996 108.1002 110.3366 110.3709 110.3062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">6 6 7 7 2 2 7 7 1 1 18 18 1 1 1 3 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 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 29 29 29 2 2 2 19 19 19 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 1 1 2 2 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 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">3 18 3 18 5 11 5 11 4 8 4 8 19 23 29 19 23 29 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 27 28 13 15 13 15 8 16 8 16 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.2623 179.2754 -179.9562 -0.4185 -0.3899 179.9554 179.3078 -0.3469 0.9093 -179.7343 -178.6143 0.742 -63.4525 66.0806 -179.4655 116.1023 -114.3647 0.0893 -0.9561 178.8173 179.6314 -0.5952 -177.978 5.2825 1.3556 -175.3839 0.3811 -179.8936 -179.3958 0.3294 -0.4836 179.7891 179.2961 -0.4312 0.3249 179.9751 -179.3953 0.255 -1.1487 179.4589 176.2168 -3.1756 -178.6723 2.7052 4.4412 -174.1813 0.7479 -179.5868 -179.5313 0.134 0.0973 179.4899 -179.571 -0.1784 68.4051 -171.6046 -51.603 -61.1802 58.8101 178.8116 -175.5934 -55.6031 64.3984 171.4154 -68.3016 51.7848 -58.8799 61.4031 -178.5105 56.254 176.537 -63.3766</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00296 0.00308 0.00379 0.00788 0.00980 0.01475 0.01627 0.01786 0.01861 0.02075 0.02288 0.02331 0.02403 0.02454 0.02606 0.02735 0.02821 0.02929 0.03038 0.04317 0.04610 0.04698 0.04747 0.04854 0.05266 0.05377 0.05820 0.09327 0.11170 0.11391 0.12038 0.12165 0.12287 0.12548 0.12810 0.13015 0.13674 0.15128 0.16403 0.17245 0.18106 0.18430 0.18708 0.18934 0.19171 0.19964 0.20095 0.20473 0.20735 0.21462 0.22678 0.24796 0.26526 0.27507 0.28284 0.29651 0.32018 0.32620 0.34394 0.35258 0.35350 0.35450 0.35539 0.35810 0.36020 0.36167 0.36328 0.36539 0.36596 0.36631 0.36817 0.37711 0.40081 0.41307 0.41912 0.45465 0.48451 0.51032 0.52307 0.52594 0.97177</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 67.95 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">0.00016763 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.58962 2.64740 2.04865 2.68692 2.78598 2.69896 2.74949 2.67184 2.68467 2.58270 2.04859 2.04492 2.63366 2.91236 2.57459 2.04940 2.65422 2.04582 2.04736 2.24710 2.27435 2.82339 2.82416 1.94032 2.05477 2.05781 2.05664 2.05846 2.05534 2.05711 2.10370 2.10068 2.07879 2.15359 2.03709 2.09248 2.00086 2.21208 2.07019 2.11788 2.09666 2.06865 2.11484 2.06790 2.10044 2.07537 2.09316 2.11464 2.04676 2.29020 1.94506 2.11649 2.06232 2.10437 2.07444 2.11206 2.09667 2.16155 2.06104 2.06055 2.06834 2.22816 1.98647 1.97400 1.96994 1.85258 1.96814 1.85291 1.83208 1.90673 1.89197 1.89108 1.92167 1.92237 1.92937 1.89138 1.90764 1.88670 1.92574 1.92634 1.92521 -0.00458 3.12895 -3.14083 -0.00730 -0.00681 3.14082 3.12951 -0.00605 0.01587 -3.13696 -3.11741 0.01295 -1.10745 1.15332 -3.13226 2.02637 -1.99604 0.00156 -0.01669 3.12095 3.13516 -0.01039 -3.10630 0.09220 0.02366 -3.06103 0.00665 -3.13974 -3.13105 0.00575 -0.00844 3.13791 3.12931 -0.00753 0.00567 3.14116 -3.13104 0.00445 -0.02005 3.13215 3.07556 -0.05542 -3.11842 0.04722 0.07751 -3.04004 0.01305 -3.13438 -3.13341 0.00234 0.00170 3.13269 -3.13410 -0.00311 1.19389 -2.99506 -0.90064 -1.06780 1.02643 3.12085 -3.06468 -0.97046 1.12396 2.99176 -1.19209 0.90382 -1.02765 1.07169 -3.11560 0.98182 3.08115 -1.10613</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">-0.00001 0.00001 -0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00006 -0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00002 0.00010 0.00006 -0.00000 -0.00000 -0.00004 -0.00004 -0.00006 -0.00003 -0.00003 0.00001 -0.00010 -0.00008 -0.00009 -0.00013 -0.00011 -0.00012 0.00002 0.00001 -0.00001 -0.00002 -0.00006 -0.00019 -0.00002 -0.00016 0.00003 0.00004 0.00004 0.00006 0.00002 -0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00006 -0.00005 0.00008 0.00008 0.00019 0.00019 -0.00007 -0.00012 -0.00020 -0.00025 0.00002 0.00003 0.00006 0.00007 -0.00008 -0.00008 -0.00009 -0.00009 0.00052 0.00047 0.00047 0.00045 0.00040 0.00040 0.00052 0.00047 0.00047 0.00010 0.00012 0.00012 0.00015 0.00016 0.00017 0.00009 0.00011 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">-0.00001 0.00001 -0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00006 -0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00002 0.00010 0.00006 -0.00000 -0.00000 -0.00004 -0.00004 -0.00006 -0.00003 -0.00003 0.00001 -0.00010 -0.00008 -0.00009 -0.00013 -0.00011 -0.00012 0.00002 0.00001 -0.00001 -0.00002 -0.00006 -0.00019 -0.00002 -0.00016 0.00003 0.00004 0.00004 0.00006 0.00002 -0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00006 -0.00005 0.00008 0.00008 0.00019 0.00019 -0.00007 -0.00012 -0.00020 -0.00025 0.00002 0.00003 0.00006 0.00007 -0.00008 -0.00008 -0.00009 -0.00009 0.00052 0.00047 0.00047 0.00045 0.00040 0.00040 0.00052 0.00047 0.00047 0.00010 0.00012 0.00012 0.00015 0.00016 0.00017 0.00009 0.00011 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.58961 2.64741 2.04864 2.68692 2.78595 2.69896 2.74950 2.67185 2.68467 2.58270 2.04859 2.04492 2.63366 2.91238 2.57459 2.04940 2.65421 2.04582 2.04736 2.24710 2.27436 2.82339 2.82416 1.94033 2.05478 2.05782 2.05663 2.05846 2.05534 2.05712 2.10369 2.10070 2.07878 2.15359 2.03711 2.09245 2.00086 2.21208 2.07019 2.11787 2.09666 2.06865 2.11484 2.06790 2.10044 2.07538 2.09316 2.11463 2.04676 2.29020 1.94507 2.11649 2.06232 2.10437 2.07444 2.11206 2.09667 2.16155 2.06102 2.06056 2.06833 2.22818 1.98645 1.97402 1.97000 1.85257 1.96811 1.85290 1.83204 1.90671 1.89196 1.89110 1.92164 1.92241 1.92937 1.89135 1.90767 1.88670 1.92575 1.92634 1.92520 -0.00452 3.12896 -3.14073 -0.00724 -0.00681 3.14081 3.12947 -0.00610 0.01581 -3.13699 -3.11743 0.01296 -1.10755 1.15325 -3.13235 2.02623 -1.99615 0.00143 -0.01667 3.12096 3.13515 -0.01041 -3.10636 0.09200 0.02363 -3.06119 0.00668 -3.13969 -3.13100 0.00581 -0.00842 3.13790 3.12932 -0.00755 0.00563 3.14112 -3.13109 0.00440 -0.01997 3.13222 3.07575 -0.05524 -3.11849 0.04710 0.07731 -3.04028 0.01308 -3.13435 -3.13335 0.00241 0.00162 3.13261 -3.13419 -0.00320 1.19442 -2.99460 -0.90017 -1.06735 1.02683 3.12125 -3.06416 -0.96999 1.12443 2.99186 -1.19197 0.90394 -1.02750 1.07185 -3.11543 0.98191 3.08126 -1.10602</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">0.000005 0.000001 0.000829 0.000168</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">-5.527384e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 18 18 18 19 19 19 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 19 23 29 20 21 22 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3704 1.4009 1.0841 1.4219 1.4743 1.4282 1.455 1.4139 1.4207 1.3667 1.0841 1.0821 1.3937 1.5412 1.3624 1.0845 1.4046 1.0826 1.0834 1.1891 1.2035 1.4941 1.4945 1.0268 1.0873 1.0889 1.0883 1.0893 1.0876 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">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 27 2 2 2 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">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 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 28 19 23 29 23 29 29 20 21 22 21 22 22 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">120.5331 120.3602 119.106 123.3916 116.7168 119.89 114.6406 126.7431 118.6133 121.3453 120.1295 118.5248 121.1716 118.4817 120.3462 118.91 119.9294 121.1597 117.271 131.2186 111.4438 121.266 118.1621 120.5713 118.8568 121.0121 120.1302 123.8475 118.0887 118.0611 118.5071 127.6639 113.8164 113.102 112.869 106.1448 112.7663 106.1642 104.9702 109.2474 108.4019 108.3509 110.1036 110.1435 110.5448 108.3681 109.2996 108.1002 110.3366 110.3709 110.3062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">6 6 7 7 2 2 7 7 1 1 18 18 1 1 1 3 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 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 29 29 29 2 2 2 19 19 19 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 1 1 2 2 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 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">3 18 3 18 5 11 5 11 4 8 4 8 19 23 29 19 23 29 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 27 28 13 15 13 15 8 16 8 16 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-0.2623 179.2754 -179.9562 -0.4185 -0.3899 179.9554 179.3078 -0.3469 0.9093 -179.7343 -178.6143 0.742 -63.4525 66.0806 -179.4655 116.1023 -114.3647 0.0893 -0.9561 178.8173 179.6314 -0.5952 -177.978 5.2825 1.3556 -175.3839 0.3811 -179.8936 -179.3958 0.3294 -0.4836 179.7891 179.2961 -0.4312 0.3249 179.9751 -179.3953 0.255 -1.1487 179.4589 176.2168 -3.1756 -178.6723 2.7052 4.4412 -174.1813 0.7479 -179.5868 -179.5313 0.134 0.0973 179.4899 -179.571 -0.1784 68.4051 -171.6046 -51.603 -61.1802 58.8101 178.8116 -175.5934 -55.6031 64.3984 171.4154 -68.3016 51.7848 -58.8799 61.4031 -178.5105 56.254 176.537</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="435">0.000000 1.370369 0.000000 2.458515 1.421856 0.000000 2.775856 2.398925 1.428229 0.000000 2.383647 2.757912 2.477859 1.413877 0.000000 1.400942 2.406494 2.864700 2.422256 1.366708 0.000000 1.084096 2.134229 3.435093 3.859925 3.361201 2.148356 0.000000 3.823248 2.571726 1.454966 2.479331 3.789007 4.317607 4.703582 0.000000 4.195700 3.718989 2.468827 1.420667 2.436342 3.699055 5.279621 2.838564 0.000000 3.374965 3.841817 3.445221 2.153160 1.084065 2.130766 4.266204 4.632147 2.625939 0.000000 2.155550 3.382400 3.946705 3.410103 2.137612 1.082126 2.468208 5.399719 4.572986 2.474345 0.000000 5.064648 4.260315 2.845582 2.425614 3.694457 4.844961 6.128639 2.468942 1.362414 3.986435 5.800678 0.000000 4.886153 3.784408 2.432587 2.777717 4.190750 5.062681 5.863629 1.393674 2.382438 4.779720 6.115424 1.404551 0.000000 4.781252 4.554814 3.438248 2.156098 2.623361 3.988264 5.843875 3.922920 1.084497 2.344961 4.673972 2.129620 3.376410 0.000000 6.117338 5.342705 3.928019 3.413419 4.567999 5.800543 7.188550 3.435903 2.132615 4.671444 6.702961 1.082602 2.161329 2.471786 0.000000 5.870372 4.684762 3.415459 3.860980 5.273671 6.129134 6.804397 2.130253 3.351597 5.838279 7.188478 2.139676 1.083414 4.257251 2.457714 0.000000 4.691155 3.322828 2.728951 3.970394 5.195784 5.496207 5.352917 1.541153 4.357318 6.108120 6.560299 3.776534 2.426510 5.440182 4.581167 2.514055 0.000000 2.422392 1.474277 2.506872 3.769635 4.230318 3.728623 2.609163 3.029068 4.970891 5.314326 4.577821 5.237872 4.414278 5.898907 6.299802 5.087747 3.048681 0.000000 3.007897 2.476749 3.544950 4.682336 4.978300 4.309150 2.862750 4.053813 5.892173 6.024114 4.998956 6.188840 5.382075 6.771457 7.230926 6.007683 3.965320 1.494075 0.000000 2.796889 2.788847 4.067997 5.003871 4.992980 4.070184 2.295977 4.848261 6.321753 5.990980 4.551445 6.814829 6.162243 7.096728 7.876774 6.885250 4.941059 2.117932 1.087338 0.000000 4.022240 3.393711 4.364302 5.613184 6.011955 5.360755 3.791300 4.605573 6.757869 7.070680 6.043061 6.903510 5.938945 7.691827 7.917976 6.415353 4.146537 2.108379 1.088944 1.783834 0.000000 3.240881 2.645556 3.407068 4.442983 4.819843 4.337287 3.325205 3.840719 5.534292 5.809874 5.071023 5.787619 5.036867 6.393621 6.783581 5.649918 3.890904 2.107272 1.088329 1.783763 1.789435 0.000000 3.027009 2.473755 3.529022 4.686354 4.994796 4.330737 2.895655 4.019226 5.899513 6.046272 5.027442 6.192181 5.369486 6.785023 7.238681 5.990034 3.846778 1.494481 2.488745 2.738236 2.707337 3.412461 0.000000 4.036883 3.391530 4.351075 5.616261 6.025599 5.378374 3.816808 4.574583 6.763778 7.089517 6.067047 6.905778 5.926750 7.703332 7.924239 6.397911 4.033099 2.108558 2.707608 3.074305 2.468806 3.684901 1.089292 0.000000 2.816496 2.785265 4.052606 5.005872 5.007649 4.091551 2.336972 4.818005 6.326829 6.011418 4.581380 6.816329 6.149925 7.107797 7.882382 6.868683 4.844555 2.119170 2.741009 2.540600 3.077044 3.723576 1.087638 1.786897 0.000000 3.271930 2.638917 3.375357 4.447870 4.848372 4.374779 3.375672 3.773053 5.544434 5.848687 5.120854 5.789197 5.008514 6.415544 6.792974 5.611916 3.677337 2.104599 3.410396 3.721335 3.682311 4.200161 1.088577 1.788039 1.785980 0.000000 5.851370 4.487815 3.739691 4.820786 6.141147 6.578828 6.538075 2.353390 4.911519 6.972376 7.654476 4.029540 2.631862 5.960653 4.602985 2.199503 1.189116 4.211264 5.021897 6.040990 5.079976 4.863903 4.939664 4.998088 5.971503 4.712281 0.000000 4.641159 3.319844 3.238736 4.629345 5.671480 5.688981 5.079071 2.467867 5.276939 6.674633 6.694309 4.874293 3.579326 6.355250 5.737814 3.712624 1.203537 2.525953 3.351778 4.345896 3.290133 3.531124 3.093832 3.027901 4.146918 3.101025 2.004572 0.000000 3.245047 2.017324 2.480624 3.892102 4.657633 4.421181 3.595646 2.465846 4.881837 5.722502 5.365560 4.876719 3.843103 5.899346 5.887169 4.354065 2.105079 1.026773 2.034864 2.935596 2.323554 2.380020 2.020027 2.309944 2.925977 2.352851 3.231305 1.514700 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0351516 0.6559506 0.4381265</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">-545.655674330</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=11111111111111111111111111111</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    90 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  0 Test12= 1.96D-14 1.11D-09 XBig12= 1.14D+02 5.49D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    87 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  1 Test12= 1.96D-14 1.11D-09 XBig12= 1.08D+01 5.74D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  2 Test12= 1.96D-14 1.11D-09 XBig12= 2.99D-01 1.12D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  3 Test12= 1.96D-14 1.11D-09 XBig12= 3.06D-03 5.93D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  4 Test12= 1.96D-14 1.11D-09 XBig12= 2.17D-05 5.75D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">87 vectors produced by pass  5 Test12= 1.96D-14 1.11D-09 XBig12= 1.32D-07 3.42D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">84 vectors produced by pass  6 Test12= 1.96D-14 1.11D-09 XBig12= 8.28D-10 3.61D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">32 vectors produced by pass  7 Test12= 1.96D-14 1.11D-09 XBig12= 4.37D-12 2.18D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 1.96D-14 1.11D-09 XBig12= 2.43D-14 1.13D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   641 with    90 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      183.09 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">45 46 47 48 49 50 51 52 53 54</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">-0.478819 -0.471147 -0.447096 -0.397233 -0.373026 -0.087305 -0.035704 -0.026403 -0.005156 0.009156</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.337622 1.247792 1.100629 1.154719 1.177561 1.049371 1.138243 1.275995 0.198601 0.150405</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.432115237919D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT29467S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-13T11:17:14.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4   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">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">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   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>
                           <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">7   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">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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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">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">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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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>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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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">6D-2</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  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">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </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="413">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="413">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  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|19  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20  H  1S|2S|3S|4S|5PX|5PY|5PZ|21  H  1S|2S|3S|4S|5PX|5PY|5PZ|22  H  1S|2S|3S|4S|5PX|5PY|5PZ|23  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  H  1S|2S|3S|4S|5PX|5PY|5PZ|26  H  1S|2S|3S|4S|5PX|5PY|5PZ|27  H  1S|2S|3S|4S|5PX|5PY|5PZ|28  H  1S|2S|3S|4S|5PX|5PY|5PZ|29  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="413">1.10438 0.88461 0.23558 0.23858 0.16842 0.75607 0.52918 0.52897 0.43150 0.45295 0.26484 0.13600 0.35135 0.14855 0.16350 -0.10789 -0.00472 0.00403 0.00459 0.01252 0.02144 0.01496 1.10445 0.88465 0.20407 0.22640 0.19933 0.75083 0.48655 0.51394 0.49693 0.42239 0.11640 0.11358 0.39136 -0.09238 -0.03562 0.18923 -0.01691 0.00626 0.01061 0.01099 0.02286 0.03349 1.10447 0.88484 0.22656 0.23177 0.16831 0.76128 0.52388 0.53849 0.44131 0.37183 0.19691 0.20361 0.34556 -0.35609 0.12252 -0.12875 -0.02378 0.00457 0.01068 0.01120 0.02125 0.02347 1.10440 0.88485 0.23205 0.23398 0.16984 0.76127 0.53299 0.53444 0.44598 0.37365 0.19992 0.15868 0.35894 0.08076 0.24290 -0.12834 -0.03363 0.00456 0.00943 0.01024 0.02309 0.02427 1.10444 0.88460 0.24286 0.23173 0.16290 0.76116 0.53538 0.52782 0.41953 0.46422 0.21168 0.17923 0.33954 0.05178 -0.06106 -0.01567 0.02384 0.00410 0.00797 0.00723 0.01740 0.02190 1.10439 0.88466 0.23931 0.23413 0.16812 0.75597 0.53252 0.52875 0.43383 0.44657 0.15250 0.25259 0.34994 0.26114 -0.06643 0.12858 0.02104 0.00389 0.01001 0.00468 0.02072 0.01938 0.27108 0.48544 0.02386 -0.02003 0.01415 0.00555 0.00577 1.10441 0.88488 0.23529 0.22532 0.17140 0.74518 0.53921 0.52901 0.44456 0.45312 0.22700 0.15834 0.40652 0.42036 -0.41091 -0.35154 -0.01423 0.00367 0.00606 0.00617 0.02077 0.01684 1.10449 0.88458 0.23103 0.24665 0.15638 0.76716 0.52920 0.54102 0.40427 0.44465 0.19515 0.21396 0.32569 0.04170 0.04703 0.01179 0.02439 0.00405 0.00663 0.00888 0.01681 0.02296 0.27074 0.48849 0.01648 -0.01812 0.01040 0.00906 0.00530 0.27059 0.48758 -0.00164 -0.05481 0.00456 0.01472 0.00560 1.10438 0.88465 0.23395 0.24122 0.16813 0.75583 0.52917 0.53418 0.43397 0.45602 0.23701 0.15334 0.35506 0.14234 0.04171 0.07781 0.01051 0.00376 0.00455 0.00853 0.02075 0.01967 1.10458 0.88455 0.24051 0.23817 0.14721 0.77384 0.53776 0.53853 0.38375 0.46543 0.15282 0.26500 0.31886 -0.02545 -0.05776 0.19517 0.01095 0.00391 0.01170 0.00440 0.02170 0.01987 0.27088 0.48678 0.00845 -0.03479 0.00984 0.00971 0.00497 0.27061 0.48779 0.00143 -0.05196 0.01427 0.00489 0.00557 0.27247 0.48140 0.01086 -0.06511 0.00501 0.01492 0.00493 1.13287 0.85371 0.19977 0.21803 0.03509 0.67471 0.39539 0.43715 0.09537 0.50329 0.21185 0.18045 0.06877 0.16135 0.01685 0.05833 0.01058 0.00620 0.00522 0.00802 0.02478 0.01602 1.09540 0.89594 0.25740 0.27589 0.25341 0.85748 0.60515 0.63156 0.60105 0.67840 0.39352 0.40817 0.38086 -0.59417 -0.11053 0.07231 -0.05198 0.00951 0.00925 0.00508 0.00620 0.00806 1.10439 0.88481 0.20870 0.23422 0.19316 0.74205 0.50347 0.54972 0.47422 0.53174 0.25378 0.34633 0.20930 0.06133 -0.00429 0.01040 -0.04275 0.01318 0.01895 0.00354 0.00611 0.01353 0.27105 0.46596 0.00961 0.01377 0.00638 0.01212 0.00362 0.26999 0.46892 0.00194 -0.00219 0.00889 0.00940 0.00355 0.26936 0.47171 -0.01547 0.00078 0.00613 0.00477 0.01095 1.10439 0.88480 0.21976 0.23521 0.18087 0.74247 0.52371 0.55145 0.45187 0.53232 0.29214 0.35391 0.16866 0.02576 -0.00164 0.01327 -0.03573 0.01518 0.01769 0.00456 0.00526 0.01268 0.26999 0.46691 0.00409 -0.00919 0.00899 0.00961 0.00315 0.27077 0.46598 0.00172 0.00654 0.00655 0.01189 0.00365 0.26936 0.47055 -0.00790 0.00681 0.00798 0.00493 0.00886 0.26345 0.55375 0.14436 0.02268 0.00423 0.00957 0.00091 0.26505 0.59135 0.12451 -0.04990 0.00939 0.00450 0.00120 0.25983 0.38828 0.06687 -0.00204 0.01132 0.02944 0.00712</matrix>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">C C C C C C H C C H H C C H H H B N C H H H C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.339416 -0.039395 0.316113 -0.224246 -0.122572 -0.486251 0.214190 0.178547 -0.228475 0.217655 0.273399 -0.416530 -0.235512 0.244160 0.267398 0.275518 -0.313808 0.312041 -0.315877 0.217489 0.239502 0.251784 -0.298584 0.246459 0.232897 0.239396 0.001047 0.053890 0.239181</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 8 9 12 13 17 18 19 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">C C C C C C C C C C B N C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.125226 -0.039395 0.316113 -0.224246 0.095083 -0.212852 0.178547 0.015685 -0.149132 0.040006 -0.258870 0.551222 0.392899 0.420168</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">221.177 4.326 224.955 11.958 6.823 103.134</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">208.567 6.098 214.905 10.077 6.519 111.417</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">-7.4291 -0.0004 -0.0002 0.0002 22.9612 29.7703 85.2784 117.0266 124.0693</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">79.0323 116.3724 121.6614 178.1164 185.4313 203.0281 251.2843 281.5180 308.0752 317.0524 354.3645 394.8311 434.6355 479.0531 483.5654 500.6916 507.2247 539.5538 571.4279 607.3490 662.9857 677.2643 781.8633 793.4286 804.6145 817.4867 855.5702 901.0768 931.3766 946.0047 976.7098 1000.8717 1016.1833 1019.4052 1032.5003 1041.2677 1056.1296 1082.3872 1126.7487 1136.7598 1184.9046 1192.7176 1195.2574 1205.1906 1237.9068 1257.4123 1267.2116 1294.3366 1358.4079 1372.8885 1391.8936 1411.7957 1451.1292 1460.1960 1463.0635 1483.3451 1496.2144 1501.7875 1504.5802 1509.2506 1513.2033 1531.8323 1572.4094 1635.3145 1661.2600 1707.1182 2532.2599 2660.5574 3090.9321 3098.3189 3193.3888 3197.0441 3201.9753 3202.7486 3202.7647 3208.6716 3211.5812 3217.6278 3228.2725 3232.8150 3344.1633</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H15BN/c1-14(2)11-8-4-6-9-5-3-7-10(13)12(9)11/h3-8,14H,13H2,1-2H3">
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         </module>
      </module>
   </module>
</module>
