<?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-IRENE6285</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">me_biphenylene_hydride</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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,nbo)</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="1.82749"
                        y3="2.4688"
                        z3="-0.22935"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.91272"
                        y3="2.5381"
                        z3="-1.63501"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.58391"
                        y3="4.02086"
                        z3="-1.58016"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.49571"
                        y3="3.91745"
                        z3="-0.16718"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.37967"
                        y3="5.20875"
                        z3="-2.21875"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19325"
                        y3="4.98021"
                        z3="0.61554"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.07198"
                        y3="6.32552"
                        z3="-1.38935"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.44053"
                        y3="5.32729"
                        z3="-3.29368"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.97707"
                        y3="6.22898"
                        z3="-0.01682"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.90248"
                        y3="7.2902"
                        z3="-1.85345"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.73608"
                        y3="7.11161"
                        z3="0.56505"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.21818"
                        y3="1.4255"
                        z3="-2.37343"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.29784"
                        y3="1.41226"
                        z3="-3.45386"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.43078"
                        y3="0.25428"
                        z3="-1.60647"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.67272"
                        y3="-0.66684"
                        z3="-2.12754"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.34772"
                        y3="0.23196"
                        z3="-0.21718"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.03858"
                        y3="1.37553"
                        z3="0.57115"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.53028"
                        y3="-0.71301"
                        z3="0.2872"/>
                  <atom elementType="B"
                        id="a19"
                        x3="2.0167"
                        y3="1.50397"
                        z3="2.19303"/>
                  <atom elementType="N"
                        id="a20"
                        x3="1.09297"
                        y3="4.78712"
                        z3="2.06752"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.43608"
                        y3="2.16679"
                        z3="2.68526"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.70985"
                        y3="3.08262"
                        z3="2.14009"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.4335"
                        y3="2.41028"
                        z3="3.75688"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.26459"
                        y3="1.46431"
                        z3="2.52214"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.68676"
                        y3="0.10946"
                        z3="2.96159"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.46891"
                        y3="-0.64172"
                        z3="2.7780"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.63729"
                        y3="0.24376"
                        z3="4.05007"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.73547"
                        y3="-0.34082"
                        z3="2.64894"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.12426"
                        y3="5.54106"
                        z3="2.82991"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.92344"
                        y3="6.60865"
                        z3="2.74786"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.08007"
                        y3="5.22779"
                        z3="3.87195"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.10038"
                        y3="5.3059"
                        z3="2.41257"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-0.28085"
                        y3="5.03601"
                        z3="2.58281"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.30637"
                        y3="4.7653"
                        z3="3.63763"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.5321"
                        y3="6.08805"
                        z3="2.45512"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.97216"
                        y3="4.4109"
                        z3="2.02124"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.07316"
                        y3="2.31426"
                        z3="2.46216"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
               </bondArray>
               <formula concise="C16H19BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.98889999999994</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/C16H19BN/c1-17(2)13-9-5-7-11-12-8-6-10-14(18(3)4)16(12)15(11)13/h5-10,17H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4/rA:37nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHCHHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s19;/rC:1.8275,2.4688,-.2293;1.9127,2.5381,-1.635;1.5839,4.0209,-1.5802;1.4957,3.9175,-.1672;1.3797,5.2088,-2.2188;1.1932,4.9802,.6155;1.072,6.3255,-1.3894;1.4405,5.3273,-3.2937;.9771,6.229,-.0168;.9025,7.2902,-1.8535;.7361,7.1116,.5651;2.2182,1.4255,-2.3734;2.2978,1.4123,-3.4539;2.4308,.2543,-1.6065;2.6727,-.6668,-2.1275;2.3477,.232,-.2172;2.0386,1.3755,.5712;2.5303,-.713,.2872;2.0167,1.504,2.193;1.093,4.7871,2.0675;3.4361,2.1668,2.6853;3.7098,3.0826,2.1401;3.4335,2.4103,3.7569;4.2646,1.4643,2.5221;1.6868,.1095,2.9616;2.4689,-.6417,2.778;1.6373,.2438,4.0501;.7355,-.3408,2.6489;2.1243,5.5411,2.8299;1.9234,6.6086,2.7479;2.0801,5.2278,3.872;3.1004,5.3059,2.4126;-.2808,5.036,2.5828;-.3064,4.7653,3.6376;-.5321,6.088,2.4551;-.9722,4.4109,2.0212;1.0732,2.3143,2.4622;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.02/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=me_biphenylene_hydride.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=me_biphenylene_hydride.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=1,40=1,96=20/1,7</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=1,40=1,96=20/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">me_biphenylene_hydride</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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 37 29 33 22 23 24 26 27 28 30 31 32 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4099 1.4875 1.3713 1.5198 1.3698 1.4195 1.364 1.3541 1.4247 1.0831 1.4163 1.4682 1.3792 1.0839 1.0843 1.0834 1.416 1.0856 1.392 1.4229 1.0866 1.6271 1.642 1.6261 1.2725 1.4877 1.4882 1.1004 1.0989 1.0984 1.0999 1.0978 1.0979 1.0894 1.089 1.0873 1.0893 1.0891 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 21 21 25 6 6 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 21 25 37 25 37 37 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">90.4173 127.7222 141.8468 89.9368 120.7293 149.3313 88.7559 149.9006 121.3424 90.8875 146.9665 122.146 116.259 123.47 120.271 117.905 118.9264 123.1663 122.6391 118.8278 118.5328 119.7043 120.7996 119.496 124.325 114.4123 121.2626 118.3781 123.017 118.6045 123.5749 117.8538 118.5713 110.5332 121.1216 128.2132 108.605 113.9636 105.7267 112.3262 108.6935 107.1978 113.1298 112.549 112.1929 113.7341 112.3167 110.4463 107.4148 105.726 106.7554 111.2549 111.8909 113.1362 106.3251 106.7693 107.0649 109.2842 108.4487 108.4216 110.2729 110.3968 109.9672 108.3819 109.5057 108.1626 110.3757 110.0045 110.3554</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 17 17 25 25 25 37 37 37 17 17 17 21 21 21 37 37 37 6 6 6 33 33 33 6 6 6 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 29 33 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 37 21 25 37 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">0.3718 179.9491 -178.5211 1.0562 -0.3981 179.5341 178.1843 -1.8834 -1.249 174.9013 -179.4568 -3.3064 -0.3897 179.1486 -179.6773 -0.1391 179.9412 -0.0849 -0.8875 179.0864 0.3694 -179.587 -179.3595 0.6842 -179.637 0.3983 -0.1775 179.8578 179.3389 -1.1909 -0.7411 178.7291 -0.2239 179.9552 179.742 -0.079 0.3317 -179.7549 -179.1143 0.7991 115.7064 -115.8238 -64.853 63.6168 0.1519 -179.7626 179.9733 0.0588 179.7327 -0.4717 -0.2924 179.5031 0.1957 -179.7808 179.9908 0.0143 0.6133 -175.1917 -179.4104 4.7846 -77.2787 156.6878 39.2166 98.1315 -27.902 -145.3732 49.8081 172.0764 -68.8711 176.7873 -60.9444 58.1081 -64.7632 57.5051 176.5576 63.7183 -177.509 -56.4709 -60.3346 58.4381 179.4762 -179.662 -60.8893 60.1488 68.3313 -171.4238 -52.0477 -60.3224 59.9226 179.2986 173.6248 -65.9146 54.3889 -57.4174 63.0432 -176.6533</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 135 out of a maximum of 222</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00181 0.00254 0.00339 0.00428 0.00586 0.00982 0.01100 0.01206 0.01351 0.01458 0.01718 0.01787 0.01937 0.01961 0.02016 0.02047 0.02067 0.02095 0.02149 0.02185 0.02243 0.02306 0.02778 0.03152 0.03802 0.04337 0.04799 0.04902 0.05042 0.05367 0.06203 0.06452 0.06920 0.07140 0.07385 0.11286 0.11444 0.12722 0.13477 0.13656 0.14438 0.15152 0.15385 0.15575 0.15639 0.15811 0.15824 0.15988 0.16021 0.16041 0.16121 0.16366 0.16376 0.16597 0.17512 0.17967 0.18363 0.19340 0.20405 0.20734 0.22065 0.22236 0.22498 0.22808 0.23066 0.23648 0.24035 0.24740 0.25823 0.26612 0.28634 0.30133 0.31652 0.32684 0.33130 0.33385 0.33582 0.33764 0.33886 0.33956 0.34187 0.34435 0.34561 0.34889 0.35102 0.35228 0.35353 0.35478 0.35576 0.35608 0.35870 0.36142 0.37022 0.38610 0.39349 0.40624 0.41279 0.42570 0.43110 0.44433 0.45580 0.46903 0.48642 0.49629 0.66580</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-6.52852586e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">2.67884 2.90508 2.62023 2.82935 2.58141 2.67063 2.58694 2.62140 2.66328 2.04791 2.69769 2.64180 2.61272 2.05146 2.04603 2.04976 2.66950 2.05346 2.61809 2.70628 2.05176 3.10053 3.10984 3.10679 2.34845 2.72867 2.74717 2.07312 2.08016 2.08231 2.08359 2.07793 2.07957 2.08776 2.06415 2.06363 2.06508 2.08575 2.05241 1.54956 2.16766 2.56382 1.58908 2.15651 2.53695 1.58057 2.52978 2.17168 1.56351 2.60845 2.11109 2.00688 2.15343 2.12286 2.00393 2.15714 2.12208 2.12424 2.08901 2.06983 2.14758 2.07961 2.05593 2.15884 1.99711 2.12721 2.08407 2.11853 2.08050 2.18997 2.04475 2.04837 1.93531 2.22999 2.11673 1.91062 1.96101 1.88553 1.91578 1.91792 1.87223 2.06509 2.02510 1.97078 1.98774 1.94574 1.93408 1.86688 1.85989 1.86281 1.96665 1.92328 1.98984 1.85699 1.86431 1.85453 1.97795 1.89171 1.93329 1.88121 1.89539 1.88126 1.91384 1.94207 1.93470 1.89997 1.86396 1.90736 0.02106 3.13306 -3.06733 0.04467 -0.02230 3.14113 3.03866 -0.08110 -0.05443 3.03537 -3.09851 -0.00871 -0.02290 3.06094 -3.12111 -0.03727 -3.13493 -0.00197 -0.04540 3.08756 0.02111 -3.13342 -3.08027 0.04838 -3.08998 0.04666 -0.01842 3.11822 3.07420 -0.05938 -0.04193 3.10768 -0.01319 -3.13899 3.13326 0.00746 0.01177 3.14063 -3.13767 -0.00880 3.02041 -0.83561 -0.11264 2.31453 0.01647 -3.11255 -3.14074 0.01342 3.13288 -0.02208 -0.01717 3.11106 0.00755 -3.11865 3.13581 0.00961 0.02994 -3.06375 -3.12707 0.06242 -0.85694 -2.99019 1.23120 2.22803 0.09478 -1.96702 0.97387 3.08830 -1.12276 3.13395 -1.03480 1.03732 -1.09424 1.02018 3.09231 1.04896 3.12011 -1.07975 -1.08136 0.98978 3.07311 3.11860 -1.09343 0.98989 1.22166 -2.97416 -0.91365 -1.22650 0.86086 2.92137 2.78548 -1.39473 0.73173 -1.03277 1.07021 -3.08652</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="204">-0.00002 -0.00001 0.00008 -0.00000 -0.00003 -0.00005 0.00004 0.00001 -0.00003 0.00001 0.00002 0.00017 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00007 -0.00004 0.00001 0.00004 -0.00006 0.00006 0.00001 0.00011 -0.00004 -0.00007 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00003 0.00002 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00008 -0.00005 0.00003 -0.00011 0.00007 0.00002 0.00001 -0.00003 -0.00005 -0.00005 0.00010 0.00001 0.00000 -0.00001 -0.00000 0.00004 -0.00004 -0.00003 -0.00001 0.00005 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00014 -0.00004 0.00007 -0.00002 0.00007 0.00007 -0.00006 -0.00002 0.00000 0.00012 -0.00003 -0.00006 0.00005 -0.00007 -0.00003 0.00010 0.00002 -0.00009 -0.00002 0.00000 -0.00002 -0.00003 0.00006 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00010 -0.00010 -0.00006 0.00006 0.00002 -0.00007 0.00001 -0.00007 0.00002 0.00008 -0.00001 0.00006 -0.00002 -0.00006 -0.00030 -0.00004 -0.00028 0.00008 0.00005 -0.00004 -0.00007 -0.00001 0.00003 0.00014 0.00018 -0.00007 -0.00003 -0.00006 -0.00001 0.00005 0.00000 0.00002 -0.00003 0.00008 0.00026 -0.00003 0.00016 0.00001 -0.00007 0.00006 -0.00002 0.00005 0.00006 -0.00013 -0.00012 -0.00018 -0.00029 0.00002 -0.00009 -0.00005 -0.00006 0.00003 0.00002 -0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00006 0.00028 0.00001 0.00023 0.00011 0.00027 0.00016 -0.00014 0.00001 -0.00010 0.00024 0.00038 0.00029 0.00008 0.00022 0.00013 0.00020 0.00034 0.00025 -0.00003 0.00003 -0.00004 0.00020 0.00025 0.00018 0.00008 0.00013 0.00006 -0.00009 -0.00006 -0.00005 0.00003 0.00006 0.00007 0.00026 0.00023 0.00026 0.00012 0.00010 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="204">0.00004 0.00003 -0.00009 -0.00002 0.00005 0.00003 -0.00004 0.00001 -0.00003 -0.00001 -0.00004 -0.00014 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00009 -0.00001 -0.00001 0.00001 -0.00007 -0.00001 -0.00008 -0.00001 0.00014 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00009 0.00019 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00007 0.00005 -0.00002 0.00009 -0.00007 -0.00001 -0.00004 0.00004 0.00003 0.00006 -0.00010 -0.00002 0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00009 0.00012 0.00010 -0.00003 0.00006 -0.00016 0.00004 0.00003 -0.00016 -0.00009 0.00007 -0.00003 -0.00004 0.00008 0.00001 -0.00010 -0.00002 0.00009 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00004 0.00002 -0.00001 0.00006 0.00000 0.00002 -0.00009 0.00001 0.00011 -0.00004 0.00006 -0.00001 -0.00009 0.00007 -0.00001 0.00008 -0.00006 -0.00001 -0.00015 -0.00001 0.00014 -0.00015 -0.00000 0.00002 -0.00015 0.00020 0.00002 0.00001 0.00006 -0.00009 -0.00004 -0.00015 -0.00016 0.00003 0.00003 0.00012 0.00005 0.00003 -0.00005 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00007 0.00006 0.00033 0.00015 0.00025 0.00007 -0.00000 0.00000 -0.00004 -0.00003 0.00013 0.00010 -0.00004 -0.00006 0.00004 -0.00002 0.00001 -0.00005 -0.00012 0.00000 -0.00006 0.00006 -0.00012 -0.00010 -0.00004 -0.00027 -0.00025 -0.00019 -0.00008 -0.00014 -0.00010 -0.00001 -0.00007 -0.00003 -0.00019 -0.00025 -0.00020 -0.00005 -0.00011 -0.00003 0.00000 -0.00006 0.00002 0.00004 -0.00001 0.00007 0.00004 0.00001 0.00005 0.00015 0.00012 0.00015 0.00019 0.00020 0.00012 0.00009 0.00011 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00000 0.00002 -0.00005 -0.00000 -0.00002 0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 0.00004 -0.00001 0.00003 -0.00005 -0.00000 -0.00000 0.00003 -0.00005 0.00007 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00006 0.00014 -0.00003 0.00001 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00024 0.00008 0.00017 -0.00005 0.00013 -0.00008 -0.00002 0.00001 -0.00015 0.00003 0.00005 -0.00009 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00009 -0.00004 -0.00006 0.00007 -0.00007 -0.00007 0.00012 -0.00011 0.00007 0.00007 -0.00010 0.00013 -0.00004 0.00002 -0.00035 -0.00005 -0.00043 0.00007 0.00019 -0.00020 -0.00008 0.00001 -0.00012 0.00033 0.00021 -0.00007 0.00003 -0.00015 -0.00005 -0.00010 -0.00015 0.00005 -0.00000 0.00020 0.00031 0.00000 0.00011 0.00000 -0.00005 0.00005 0.00001 0.00005 0.00005 -0.00006 -0.00006 0.00016 -0.00014 0.00027 -0.00002 -0.00005 -0.00006 -0.00001 -0.00001 0.00009 0.00007 -0.00003 -0.00005 0.00002 0.00001 -0.00000 -0.00001 -0.00006 0.00028 -0.00005 0.00029 -0.00000 0.00017 0.00012 -0.00041 -0.00024 -0.00029 0.00016 0.00024 0.00019 0.00007 0.00015 0.00010 0.00002 0.00009 0.00005 -0.00008 -0.00009 -0.00007 0.00020 0.00020 0.00021 0.00012 0.00012 0.00013 -0.00004 -0.00005 -0.00000 0.00018 0.00018 0.00022 0.00044 0.00043 0.00038 0.00022 0.00020 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">2.67886 2.90509 2.62022 2.82933 2.58142 2.67060 2.58694 2.62143 2.66323 2.04791 2.69767 2.64184 2.61276 2.05146 2.04604 2.04977 2.66951 2.05347 2.61816 2.70632 2.05176 3.10056 3.10979 3.10679 2.34844 2.72870 2.74712 2.07320 2.08015 2.08233 2.08358 2.07793 2.07956 2.08777 2.06417 2.06365 2.06506 2.08581 2.05255 1.54953 2.16767 2.56384 1.58909 2.15654 2.53692 1.58057 2.52978 2.17168 1.56352 2.60843 2.11110 2.00690 2.15340 2.12288 2.00392 2.15716 2.12208 2.12423 2.08904 2.06982 2.14758 2.07961 2.05593 2.15881 1.99709 2.12725 2.08410 2.11852 2.08049 2.18998 2.04474 2.04837 1.93530 2.22999 2.11672 1.91039 1.96109 1.88570 1.91573 1.91805 1.87215 2.06506 2.02511 1.97062 1.98777 1.94578 1.93399 1.86689 1.85990 1.86279 1.96665 1.92328 1.98985 1.85698 1.86430 1.85453 1.97792 1.89175 1.93330 1.88120 1.89537 1.88127 1.91384 1.94216 1.93466 1.89991 1.86403 1.90728 0.02099 3.13317 -3.06743 0.04475 -0.02224 3.14103 3.03879 -0.08113 -0.05441 3.03502 -3.09856 -0.00913 -0.02283 3.06113 -3.12130 -0.03734 -3.13491 -0.00208 -0.04506 3.08777 0.02105 -3.13339 -3.08043 0.04832 -3.09008 0.04651 -0.01837 3.11822 3.07439 -0.05907 -0.04193 3.10779 -0.01318 -3.13903 3.13331 0.00746 0.01182 3.14068 -3.13773 -0.00886 3.02057 -0.83574 -0.11236 2.31451 0.01642 -3.11261 -3.14075 0.01341 3.13297 -0.02200 -0.01721 3.11101 0.00757 -3.11864 3.13581 0.00960 0.02988 -3.06347 -3.12712 0.06272 -0.85694 -2.99002 1.23132 2.22762 0.09454 -1.96731 0.97403 3.08853 -1.12257 3.13403 -1.03466 1.03742 -1.09423 1.02028 3.09235 1.04888 3.12002 -1.07982 -1.08116 0.98998 3.07332 3.11873 -1.09332 0.99002 1.22162 -2.97421 -0.91365 -1.22632 0.86103 2.92159 2.78592 -1.39430 0.73210 -1.03255 1.07041 -3.08637</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">0.000039 0.000005 0.001783 0.000326</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.962432e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 37 29 33 22 23 24 26 27 28 30 31 32 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4176 1.5373 1.3866 1.4972 1.366 1.4132 1.3689 1.3872 1.4093 1.0837 1.4276 1.398 1.3826 1.0856 1.0827 1.0847 1.4126 1.0866 1.3854 1.4321 1.0857 1.6407 1.6457 1.644 1.2427 1.444 1.4537 1.097 1.1008 1.1019 1.1026 1.0996 1.1005 1.1048 1.0923 1.092 1.0928 1.1037 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 21 21 25 6 6 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 21 25 37 25 37 37 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">88.7831 124.198 146.8959 91.0476 123.5591 145.3565 90.5597 144.9456 124.4281 89.5823 149.4529 120.9567 114.9859 123.3825 121.631 114.8169 123.5953 121.5862 121.7098 119.6916 118.5926 123.0471 119.1526 117.7964 123.6922 114.4258 121.8801 119.4087 121.3829 119.2041 125.4762 117.1555 117.3628 110.885 127.769 121.2796 109.4706 112.3578 108.0331 109.7662 109.8886 107.2708 118.3208 116.0296 112.9171 113.8889 111.4826 110.8146 106.9643 106.5639 106.7311 112.6807 110.1961 114.0097 106.3975 106.8171 106.2566 113.3283 108.3872 110.7695 107.7853 108.5978 107.7881 109.655 111.2723 110.8502 108.8603 106.7972 109.2834</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 17 17 25 25 25 37 37 37 17 17 17 21 21 21 37 37 37 6 6 6 33 33 33 6 6 6 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 29 33 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 37 21 25 37 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">1.2064 179.5109 -175.7448 2.5596 -1.278 179.9732 174.1022 -4.6466 -3.1185 173.914 -177.5314 -0.4989 -1.3121 175.3788 -178.8262 -2.1353 -179.618 -0.1127 -2.6011 176.9042 1.2098 -179.5317 -176.4867 2.7718 -177.0429 2.6737 -1.0556 178.661 176.1386 -3.4021 -2.4024 178.057 -0.7555 -179.8508 179.5224 0.4271 0.6742 179.9447 -179.775 -0.5045 173.0568 -47.8768 -6.4537 132.6127 0.9439 -178.336 -179.9512 0.769 179.5009 -1.2648 -0.9839 178.2504 0.4328 -178.6854 179.6686 0.5504 1.7156 -175.5399 -179.1678 3.5767 -49.0988 -171.3252 70.5424 127.6569 5.4304 -112.7019 55.7987 176.9465 -64.3297 179.5624 -59.2898 59.434 -62.6956 58.4522 177.1761 60.1011 178.769 -61.8651 -61.9576 56.7103 176.0762 178.6829 -62.6491 56.7167 69.9962 -170.4071 -52.3484 -70.2733 49.3235 167.3822 159.5962 -79.9121 41.9248 -59.1732 61.3185</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">20</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">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.827486"
                                 y3="2.468796"
                                 z3="-0.229345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.912723"
                                 y3="2.538095"
                                 z3="-1.635006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.583905"
                                 y3="4.020861"
                                 z3="-1.580162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.495714"
                                 y3="3.917451"
                                 z3="-0.167177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.37967"
                                 y3="5.208753"
                                 z3="-2.218754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.193245"
                                 y3="4.980209"
                                 z3="0.615535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.071984"
                                 y3="6.32552"
                                 z3="-1.389352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.440532"
                                 y3="5.327292"
                                 z3="-3.293676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.977074"
                                 y3="6.228983"
                                 z3="-0.01682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.902478"
                                 y3="7.290204"
                                 z3="-1.853449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.736081"
                                 y3="7.111612"
                                 z3="0.56505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.21818"
                                 y3="1.4255"
                                 z3="-2.37343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.297841"
                                 y3="1.412255"
                                 z3="-3.453862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.43078"
                                 y3="0.254276"
                                 z3="-1.606473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.672717"
                                 y3="-0.666837"
                                 z3="-2.127538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.347723"
                                 y3="0.231956"
                                 z3="-0.217176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.038581"
                                 y3="1.375529"
                                 z3="0.57115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.530275"
                                 y3="-0.713006"
                                 z3="0.2872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a19"
                                 x3="2.016699"
                                 y3="1.503966"
                                 z3="2.193033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="1.092971"
                                 y3="4.787119"
                                 z3="2.067516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.436079"
                                 y3="2.166788"
                                 z3="2.685259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.709846"
                                 y3="3.082619"
                                 z3="2.14009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.433501"
                                 y3="2.41028"
                                 z3="3.756881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.26459"
                                 y3="1.464308"
                                 z3="2.522137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.686761"
                                 y3="0.10946"
                                 z3="2.961588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.46891"
                                 y3="-0.641721"
                                 z3="2.777998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.637288"
                                 y3="0.24376"
                                 z3="4.050065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.735474"
                                 y3="-0.340815"
                                 z3="2.648941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.124258"
                                 y3="5.54106"
                                 z3="2.829911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.923441"
                                 y3="6.608652"
                                 z3="2.747859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.08007"
                                 y3="5.227792"
                                 z3="3.871954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.100377"
                                 y3="5.305895"
                                 z3="2.412567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-0.280849"
                                 y3="5.036006"
                                 z3="2.582809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.306368"
                                 y3="4.7653"
                                 z3="3.637625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.532103"
                                 y3="6.088046"
                                 z3="2.455117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.972164"
                                 y3="4.410896"
                                 z3="2.021245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.073158"
                                 y3="2.314257"
                                 z3="2.462159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="C16H19BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.98889999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H19BN/c1-17(2)13-9-5-7-11-12-8-6-10-14(18(3)4)16(12)15(11)13/h5-10,17H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4/rA:37nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHCHHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s19;/rC:1.8275,2.4688,-.2293;1.9127,2.5381,-1.635;1.5839,4.0209,-1.5802;1.4957,3.9175,-.1672;1.3797,5.2088,-2.2188;1.1932,4.9802,.6155;1.072,6.3255,-1.3894;1.4405,5.3273,-3.2937;.9771,6.229,-.0168;.9025,7.2902,-1.8534;.7361,7.1116,.5651;2.2182,1.4255,-2.3734;2.2978,1.4123,-3.4539;2.4308,.2543,-1.6065;2.6727,-.6668,-2.1275;2.3477,.232,-.2172;2.0386,1.3755,.5712;2.5303,-.713,.2872;2.0167,1.504,2.193;1.093,4.7871,2.0675;3.4361,2.1668,2.6853;3.7098,3.0826,2.1401;3.4335,2.4103,3.7569;4.2646,1.4643,2.5221;1.6868,.1095,2.9616;2.4689,-.6417,2.778;1.6373,.2438,4.0501;.7355,-.3408,2.6489;2.1243,5.5411,2.8299;1.9234,6.6087,2.7479;2.0801,5.2278,3.872;3.1004,5.3059,2.4126;-.2808,5.036,2.5828;-.3064,4.7653,3.6376;-.5321,6.088,2.4551;-.9722,4.4109,2.0212;1.0732,2.3143,2.4622;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.409947 0.000000 2.071942 1.519778 0.000000 1.487461 2.056950 1.419506 0.000000 3.415502 2.785197 1.364038 2.426911 0.000000 2.724570 3.398015 2.427766 1.354098 2.849593 0.000000 4.097648 3.887387 2.368528 2.733506 1.424692 2.417465 0.000000 4.208427 3.279294 2.159502 3.430116 1.083150 3.932372 2.181453 0.000000 3.861007 4.137224 2.772740 2.373768 2.459973 1.416347 1.379192 3.430106 0.000000 5.171008 4.863214 3.350766 3.817185 2.166471 3.393598 1.083851 2.493347 2.122489 0.000000 4.835077 5.209778 3.856615 3.363906 3.432877 2.180465 2.133180 4.309271 1.084290 2.430786 0.000000 2.416239 1.369833 2.787019 3.405779 3.878147 4.756087 5.127609 4.083573 5.492486 6.032927 6.569867 0.000000 3.425642 2.173492 3.290180 4.209717 4.096575 5.523624 5.468556 4.011004 6.062883 6.249692 7.146567 1.083446 0.000000 2.676667 2.342013 3.860706 4.045340 5.101624 5.366866 6.225229 5.437163 6.351172 7.204234 7.389897 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0.000000 4.373883 5.467648 6.443327 5.514274 7.770587 6.157082 8.237758 8.576241 7.565921 9.317695 8.247061 5.556391 6.563853 4.475249 4.909832 3.122349 3.020705 2.492573 2.269505 5.645378 2.971824 3.977129 3.347142 2.779441 1.099880 0.000000 4.827040 6.136764 6.780029 5.594746 8.000976 5.867463 8.178914 8.933731 7.266246 9.221919 7.754024 6.557075 7.623033 5.711932 6.329619 4.325992 3.680324 3.983965 2.276102 4.986872 2.965869 4.000328 2.829514 3.275213 1.097846 1.758928 0.000000 4.167845 5.293981 6.134278 5.161523 7.409936 5.714682 7.801351 8.242526 7.094145 8.861820 7.738299 5.526527 6.538995 4.619171 5.164683 3.337969 2.993516 2.989591 2.291857 5.173158 3.685466 4.563520 4.009414 3.966007 1.097927 1.764086 1.765827 0.000000 4.345794 5.384982 4.695927 3.466080 5.114084 2.466739 4.418692 6.165346 3.145337 5.146466 3.085979 6.634863 7.520835 6.908368 7.963359 6.125460 4.739303 6.763399 4.088436 1.487692 3.623191 3.005640 3.517837 4.614721 5.450782 6.192597 5.457775 6.046315 0.000000 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5.088103 3.393971 3.707105 3.661772 4.188048 1.088133 1.783696 1.787381 0.000000 2.799480 4.188285 4.417434 3.108407 5.512078 3.245264 5.560968 6.507148 4.634614 6.588904 5.169841 5.048157 6.108417 4.758196 5.701827 3.624821 2.321458 4.002244 1.272505 2.504233 2.378007 2.765182 2.693835 3.303218 2.342449 3.284156 2.669578 2.682969 3.413548 4.387076 3.389702 3.614135 3.042336 3.048348 4.101024 2.962033 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5339578 0.4097887 0.2555785</array>
                  </module>
               </module>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3057.3148 -10374.1361 -2962.7372 -1720.5225 -415.4215 -1711.0602 -479.6120 -454.3430 -550.7641 -2367.2408 -1091.2315 -2178.4704 -215.6207 -133.2698 -559.9342</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="1.660029"
                                 y3="2.510577"
                                 z3="-0.085238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.705993"
                                 y3="2.557523"
                                 z3="-1.501297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.680953"
                                 y3="4.05439"
                                 z3="-1.479888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.602134"
                                 y3="4.0467"
                                 z3="-0.068874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.75117"
                                 y3="5.187411"
                                 z3="-2.244975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.533385"
                                 y3="5.232045"
                                 z3="0.648425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.71676"
                                 y3="6.396844"
                                 z3="-1.522236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.832225"
                                 y3="5.173161"
                                 z3="-3.325555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.603611"
                                 y3="6.417107"
                                 z3="-0.144429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.765277"
                                 y3="7.342308"
                                 z3="-2.053498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.555509"
                                 y3="7.382151"
                                 z3="0.344085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.783844"
                                 y3="1.446022"
                                 z3="-2.291564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.82514"
                                 y3="1.479691"
                                 z3="-3.374941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.818242"
                                 y3="0.225466"
                                 z3="-1.581207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.871784"
                                 y3="-0.710428"
                                 z3="-2.130784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.800937"
                                 y3="0.196038"
                                 z3="-0.196195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.739603"
                                 y3="1.343261"
                                 z3="0.65881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.851801"
                                 y3="-0.778666"
                                 z3="0.279423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a19"
                                 x3="1.833278"
                                 y3="1.195845"
                                 z3="2.290215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="1.414548"
                                 y3="5.28818"
                                 z3="2.040214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.006117"
                                 y3="2.196972"
                                 z3="2.865004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.87079"
                                 y3="3.248236"
                                 z3="2.582078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.060814"
                                 y3="2.164603"
                                 z3="3.96394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.997077"
                                 y3="1.895539"
                                 z3="2.489054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.140473"
                                 y3="-0.348818"
                                 z3="2.761948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.093868"
                                 y3="-0.733422"
                                 z3="2.363433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.217582"
                                 y3="-0.402947"
                                 z3="3.8575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.360557"
                                 y3="-1.069032"
                                 z3="2.472057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.505595"
                                 y3="6.577432"
                                 z3="2.684057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.635281"
                                 y3="7.228235"
                                 z3="2.485116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.564809"
                                 y3="6.420153"
                                 z3="3.763355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.411311"
                                 y3="7.102402"
                                 z3="2.373234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.397608"
                                 y3="4.432097"
                                 z3="2.628704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.619341"
                                 y3="4.271808"
                                 z3="3.686694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.606027"
                                 y3="4.882485"
                                 z3="2.538748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.395377"
                                 y3="3.453898"
                                 z3="2.156783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.732135"
                                 y3="1.515852"
                                 z3="2.76927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H19BN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.98889999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H19BN/c1-17(2)13-9-5-7-11-12-8-6-10-14(18(3)4)16(12)15(11)13/h5-10,17H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4/rA:37nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHCHHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s19;/rC:1.66,2.5106,-.0852;1.706,2.5575,-1.5013;1.681,4.0544,-1.4799;1.6021,4.0467,-.0689;1.7512,5.1874,-2.245;1.5334,5.232,.6484;1.7168,6.3968,-1.5222;1.8322,5.1732,-3.3256;1.6036,6.4171,-.1444;1.7653,7.3423,-2.0535;1.5555,7.3822,.3441;1.7838,1.446,-2.2916;1.8251,1.4797,-3.3749;1.8182,.2255,-1.5812;1.8718,-.7104,-2.1308;1.8009,.196,-.1962;1.7396,1.3433,.6588;1.8518,-.7787,.2794;1.8333,1.1958,2.2902;1.4145,5.2882,2.0402;3.0061,2.197,2.865;2.8708,3.2482,2.5821;3.0608,2.1646,3.9639;3.9971,1.8955,2.4891;2.1405,-.3488,2.7619;3.0939,-.7334,2.3634;2.2176,-.4029,3.8575;1.3606,-1.069,2.4721;1.5056,6.5774,2.6841;.6353,7.2282,2.4851;1.5648,6.4202,3.7634;2.4113,7.1024,2.3732;.3976,4.4321,2.6287;.6193,4.2718,3.6867;-.606,4.8825,2.5387;.3954,3.4539,2.1568;.7321,1.5159,2.7693;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.417583 0.000000 2.080588 1.497230 0.000000 1.537300 2.068882 1.413235 0.000000 3.440670 2.733387 1.368950 2.461473 0.000000 2.821469 3.435719 2.436876 1.387187 2.901928 0.000000 4.143821 3.839394 2.343111 2.765607 1.409349 2.470254 0.000000 4.197458 3.191459 2.163565 3.453669 1.083709 3.985635 2.182359 0.000000 3.907386 4.092428 2.715118 2.371612 2.438487 1.427558 1.382593 3.423335 0.000000 5.218309 4.816908 3.338644 3.850504 2.163433 3.436186 1.085585 2.515513 2.127599 0.000000 4.891572 5.167700 3.796921 3.361242 3.399765 2.171651 2.116598 4.292140 1.082714 2.407073 0.000000 2.452852 1.366022 2.733676 3.425915 3.741821 4.800024 5.010689 3.868209 5.417966 5.901119 6.498955 0.000000 3.451396 2.164823 3.200170 4.191581 3.876787 5.509333 5.255726 3.693807 5.904520 6.009997 6.981611 1.084687 0.000000 2.735816 2.336123 3.832724 4.115298 5.006593 5.488008 6.172494 5.246201 6.359781 7.132692 7.415789 1.412638 2.188746 0.000000 3.821514 3.332153 4.812855 5.191767 5.900177 6.568980 7.134962 6.003804 7.404004 8.053811 8.468462 2.164223 2.519271 1.086646 0.000000 2.321478 2.699800 4.068065 3.857892 5.395719 5.113349 6.341567 5.879254 6.224414 7.383768 7.210573 2.439944 3.428233 1.385433 2.137600 0.000000 1.386566 2.478230 3.453649 2.803034 4.817633 3.894262 5.504197 5.527375 5.138833 6.583755 6.049888 2.952494 4.036964 2.504661 3.466546 1.432102 0.000000 3.314947 3.784492 5.146144 4.844357 6.478949 6.030439 7.399470 6.958483 7.212517 8.449865 8.166450 3.400563 4.295959 2.114557 2.411255 1.085747 2.158494 0.000000 2.720536 4.030625 4.733726 3.707574 6.042126 4.367645 6.449710 6.881564 5.765572 7.526718 6.491145 4.588870 5.672269 3.991212 4.814623 2.680092 1.640729 2.818213 0.000000 3.506121 4.481488 3.739563 2.454529 4.299571 1.397981 3.743197 5.383230 2.466352 4.593576 2.698414 5.801970 6.633030 6.237686 7.320491 5.575010 4.192413 6.332314 4.121291 0.000000 3.257949 4.570001 4.907561 3.741697 6.052231 4.036562 6.208804 6.968410 5.369661 7.225360 5.945198 5.352389 6.391097 5.006663 5.890465 3.850602 2.683314 4.107566 1.645657 3.573365 0.000000 3.020704 4.302067 4.308731 3.045418 5.321126 3.076225 5.300086 6.299529 4.368218 6.282686 4.881376 5.308654 6.301365 5.251470 6.235390 4.263719 2.933849 4.749368 2.318173 2.564299 1.097049 0.000000 4.298573 5.644354 5.925418 4.683334 7.028737 4.768110 7.058078 7.981076 6.089822 8.043420 6.526262 6.424821 7.473631 6.004406 6.842897 4.771714 3.652955 4.868286 2.290565 4.020901 1.100772 1.766327 0.000000 3.530870 4.648676 5.077162 4.111720 6.188016 4.537617 6.446088 7.017055 5.753998 7.435254 6.376916 5.287227 6.267111 4.909531 5.714091 3.862887 2.958208 4.078731 2.282791 4.287298 1.101909 1.762659 1.767561 0.000000 4.063672 5.177919 6.131278 5.255847 7.474667 5.998463 8.002357 8.224655 7.383291 9.081999 8.121337 5.374627 6.411263 4.392793 4.913429 3.027005 2.728922 2.535948 1.644044 5.729189 2.690911 3.674848 2.934126 2.925506 0.000000 4.309920 5.262381 6.300047 5.566951 7.622107 6.400246 8.236234 8.297231 7.722713 9.300099 8.503343 5.304256 6.279847 4.255217 4.657467 3.014508 3.008718 2.426495 2.305757 6.259734 2.974303 3.993891 3.310779 2.782624 1.102587 0.000000 4.934032 6.143518 6.974492 5.966116 8.289140 6.520692 8.685019 9.101525 7.931301 9.753638 8.566807 6.435666 7.483752 5.489436 6.006135 4.118837 3.675504 3.616296 2.271609 6.027961 2.892475 3.922311 2.704567 3.212831 1.099595 1.763328 0.000000 4.409426 5.390618 6.478424 5.717114 7.845128 6.561941 8.474701 8.532276 7.933937 9.560077 8.717153 5.403401 6.395249 4.279503 4.645007 2.985615 3.041496 2.265673 2.320818 6.372091 3.678186 4.575118 3.946261 3.967392 1.100461 1.768842 1.760004 0.000000 4.922616 5.806636 4.871851 3.740662 5.127165 2.440212 4.215460 6.180137 2.834722 4.805924 2.474981 7.153013 7.924678 7.657525 8.742407 7.007515 5.617200 7.746890 5.405920 1.443951 4.633869 3.599681 4.850759 5.307130 6.955722 7.488257 7.114041 7.650777 0.000000 5.469289 6.233255 5.185363 4.192832 5.271047 2.857412 4.233164 6.278527 2.917208 4.678560 2.335492 7.587480 8.294685 8.183713 9.265951 7.615772 6.260020 8.393776 6.153285 2.137524 5.574835 4.565884 5.806074 6.303915 7.730069 8.333513 7.913410 8.328916 1.104793 0.000000 5.486850 6.531187 5.753427 4.507843 6.136319 3.333973 5.287826 7.202718 3.907978 5.892906 3.552032 7.839133 8.685114 8.185519 9.256365 7.380610 5.953452 8.002696 5.434668 2.067161 4.551886 3.627956 4.515305 5.292628 6.866817 7.447915 6.854902 7.602438 1.092303 1.775081 0.000000 5.262448 6.013767 4.966926 3.994493 5.042899 2.691460 4.019316 6.044295 2.731417 4.480053 2.219933 7.358579 8.062257 7.954972 9.034244 7.394078 6.046333 8.173636 5.935354 2.096626 4.965770 3.887072 5.228198 5.444216 7.466265 7.865501 7.653159 8.239307 1.092029 1.783994 1.764784 0.000000 3.556884 4.720467 4.320899 2.979319 5.114233 2.418969 4.778148 6.169319 3.617316 5.680041 3.906794 5.920078 6.840929 6.118602 7.160411 5.281438 3.901582 5.897953 3.556551 1.453741 3.443245 2.742321 3.743934 4.405656 5.090430 5.832904 5.310358 5.586969 2.415193 2.809892 2.569466 3.354219 0.000000 4.290971 5.570892 5.279002 3.888552 6.107704 3.314907 5.731758 7.173224 4.499844 6.609912 4.660866 6.714216 7.688729 6.749891 7.761078 5.751947 4.358837 6.215765 3.589616 2.091951 3.267540 2.708671 3.236969 4.300011 4.951684 5.738173 4.943368 5.527144 2.665825 3.191317 2.348441 3.598415 1.092794 0.000000 4.200745 5.203158 4.697389 3.517699 5.341663 2.876212 4.917338 6.357642 3.799606 5.723857 3.967003 6.391610 7.243018 6.673750 7.695762 5.936007 4.643518 6.572222 4.427561 2.120342 4.512872 3.841992 4.781608 5.487521 5.912665 6.727434 6.135770 6.268370 2.711624 2.654481 2.928586 3.749634 1.103733 1.786682 0.000000 2.741506 3.987826 3.903675 2.600236 4.921251 2.594612 4.893073 5.922536 3.941576 5.892608 4.479169 5.074170 6.044972 5.140028 6.156673 4.257436 2.916446 4.853890 2.680330 2.101639 2.982851 2.520087 3.468811 3.938417 4.227556 4.985800 4.592181 4.635500 3.356645 3.796180 3.570338 4.174017 1.086088 1.749218 1.785937 0.000000 3.162069 4.502358 5.039820 3.900917 6.297732 4.353169 6.573477 7.192566 5.768138 7.633746 6.401011 5.169430 6.240777 4.665981 5.501423 3.417343 2.344958 3.566203 1.242745 3.902265 2.375728 2.758630 2.696453 3.298868 2.336763 3.286597 2.659434 2.676728 5.121044 5.720267 5.072842 5.846881 2.938733 2.906834 3.630157 2.060235 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5700813 0.3808743 0.2409834</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">6 6 6 6 6 6 6 1 6 1 1 6 1 6 1 6 6 1 5 7 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000469032 0.002965992 0.001379187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000177694 -0.001027137 -0.000546954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058656 -0.001370580 0.002363503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090411 0.003157245 -0.007316039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000321715 0.001907466 -0.001239120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003782969 -0.001206109 0.042992097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000320582 0.002492962 -0.003524700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055301 0.000292547 -0.001036047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001860255 -0.004212598 -0.008443362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000081647 0.000908492 -0.001675681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049490 -0.000501487 0.001401673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000132361 -0.000799322 -0.000251463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095020 -0.000172911 -0.000844815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115570 -0.001678446 -0.000927463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000253366 -0.000849055 -0.000619284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000223849 0.000864693 -0.001981727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002540451 -0.003034090 0.002373118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214718 -0.000803467 0.000330368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018576372 0.011687107 0.005279637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001569468 0.016534499 -0.004315509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001792629 -0.001004536 -0.001630068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002574793 -0.000429307 0.000786114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000529844 0.000380792 0.000479206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003134311 -0.002175551 0.000359220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005593287 -0.005759961 -0.001630257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000952354 -0.004039930 0.000756964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000336415 0.000694803 0.000717307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001077561 -0.000177317 -0.000381657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023485154 -0.014460866 -0.018766373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004226857 0.011049650 0.004099266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001207395 -0.000189516 0.001890854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002276002 0.000472821 0.001003947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031169479 -0.005847493 -0.013326868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001448128 -0.000497775 0.001672526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008607844 0.007999753 0.002474910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002396298 -0.000824822 0.000756792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009905041 -0.010346546 -0.002659302</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042992097</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007264688</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">-700.714089356</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT944801.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-12T17:27:36.000</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="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">C C C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.354213 0.121614 -0.138602 -0.017346 -0.309538 -0.347363 -0.293947 0.182841 -0.513002 0.207626 0.166983 -0.511979 0.182720 -0.275544 0.191595 -0.098456 0.135670 0.184550 -0.413409 0.386886 -0.535610 0.080545 0.101845 0.131806 -0.529109 0.089876 0.120209 0.127389 -0.301594 0.115209 0.172728 0.163663 -0.347898 0.168854 0.107378 0.189801 -0.050602</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="59">-10.24693 -10.24258 -10.24163 -10.23878 -10.23543 -10.23092 -10.23080 -10.22760 -10.21634 -10.19864 -10.15461 -10.14991 -6.68189 -1.00328 -0.94496 -0.88705 -0.84190 -0.80556 -0.77854 -0.77160 -0.74412 -0.70796 -0.69803 -0.66982 -0.66190 -0.65334 -0.60359 -0.58872 -0.56310 -0.52992 -0.52113 -0.51069 -0.49930 -0.48933 -0.47829 -0.46634 -0.44783 -0.44636 -0.43515 -0.43267 -0.43054 -0.41160 -0.40571 -0.40002 -0.39578 -0.38482 -0.37119 -0.37053 -0.36256 -0.36045 -0.34897 -0.32377 -0.31585 -0.28548 -0.27082 -0.25816 -0.24446 -0.23210 -0.20618</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="457">0.06666 0.06985 0.07735 0.08287 0.08825 0.09206 0.09462 0.09710 0.10668 0.10984 0.11177 0.11446 0.12799 0.13010 0.13286 0.13721 0.14071 0.14606 0.14710 0.15543 0.15750 0.15939 0.16624 0.16898 0.17394 0.17768 0.18338 0.18857 0.19161 0.19248 0.19560 0.19813 0.19932 0.20496 0.21096 0.21302 0.21860 0.22050 0.22245 0.22639 0.22933 0.23240 0.23726 0.23770 0.23878 0.24423 0.24649 0.24950 0.25298 0.25529 0.25770 0.25872 0.26238 0.26608 0.26700 0.27492 0.27780 0.28270 0.28399 0.28518 0.28939 0.29285 0.29528 0.30012 0.30064 0.30398 0.30695 0.31058 0.31289 0.31475 0.32085 0.32547 0.32692 0.33168 0.33522 0.33930 0.34359 0.34775 0.35235 0.35313 0.35843 0.36268 0.36744 0.37127 0.37303 0.37838 0.38300 0.38334 0.38365 0.39028 0.39597 0.39910 0.40082 0.40288 0.40942 0.41816 0.41983 0.42640 0.42796 0.42927 0.43343 0.43532 0.44218 0.44675 0.44980 0.45535 0.46207 0.46511 0.46903 0.47094 0.47519 0.48854 0.49467 0.50273 0.50539 0.51023 0.51179 0.51396 0.52867 0.54719 0.55522 0.56652 0.57315 0.59154 0.60569 0.60882 0.61593 0.63189 0.63695 0.65214 0.65685 0.66151 0.66911 0.67506 0.67815 0.68509 0.69241 0.70385 0.71032 0.71670 0.72646 0.72849 0.73398 0.74095 0.74293 0.74831 0.75400 0.75702 0.75765 0.76642 0.77235 0.78231 0.78793 0.79413 0.80041 0.80466 0.80842 0.81726 0.82429 0.83086 0.83889 0.83896 0.83918 0.84456 0.85243 0.86242 0.87082 0.87228 0.87288 0.88443 0.88696 0.89094 0.89535 0.90336 0.90655 0.90794 0.91504 0.92370 0.93086 0.93864 0.94203 0.95349 0.96241 0.96330 0.97980 0.98140 0.98869 0.99387 1.00326 1.01434 1.01842 1.02215 1.03609 1.04599 1.05801 1.06294 1.06691 1.07263 1.08454 1.08789 1.09932 1.10772 1.11628 1.11756 1.12889 1.14417 1.15140 1.15214 1.16489 1.18285 1.19551 1.20283 1.21495 1.22139 1.22911 1.24261 1.25431 1.26070 1.27098 1.27866 1.28648 1.29594 1.30539 1.33369 1.34239 1.36141 1.38287 1.40810 1.42103 1.43101 1.44761 1.46529 1.47525 1.48133 1.50965 1.51969 1.55740 1.56522 1.56991 1.59075 1.59909 1.60193 1.61658 1.62025 1.62942 1.64496 1.64936 1.65857 1.66289 1.67630 1.68170 1.68678 1.69438 1.69884 1.70709 1.72039 1.72524 1.73370 1.74784 1.75738 1.77246 1.78069 1.78644 1.80091 1.80391 1.81655 1.82304 1.83320 1.84167 1.85041 1.85550 1.86338 1.86389 1.87459 1.88362 1.89756 1.91105 1.91780 1.92558 1.93169 1.93632 1.95194 1.95581 1.96442 1.97024 1.98093 1.99809 2.00356 2.01054 2.02109 2.03867 2.03987 2.04417 2.04751 2.05821 2.08435 2.09620 2.10684 2.11273 2.11791 2.12486 2.13623 2.14274 2.15643 2.16221 2.19719 2.20526 2.21185 2.22394 2.22867 2.26119 2.26774 2.27707 2.29453 2.31251 2.31790 2.33019 2.34042 2.35158 2.36860 2.37166 2.39496 2.41170 2.41798 2.42673 2.43995 2.48154 2.49225 2.50712 2.52003 2.55471 2.55612 2.57261 2.58669 2.59669 2.60802 2.61855 2.63077 2.64819 2.65465 2.66264 2.67041 2.67449 2.69183 2.69605 2.70082 2.71643 2.72179 2.73484 2.74582 2.75621 2.76971 2.78388 2.79486 2.80272 2.81534 2.82599 2.83717 2.84695 2.85481 2.86263 2.87187 2.87847 2.88598 2.90268 2.90672 2.91096 2.91737 2.93174 2.93404 2.94687 2.95579 2.95759 2.96527 2.99141 2.99522 3.00216 3.01295 3.03137 3.04266 3.04572 3.05494 3.07555 3.09619 3.11833 3.12654 3.14910 3.15056 3.17220 3.18596 3.21317 3.23803 3.24612 3.27475 3.28311 3.31618 3.33330 3.35085 3.36690 3.38420 3.40466 3.42382 3.51152 3.54725 3.57210 3.58778 3.65668 3.66348 3.69911 3.71699 3.73943 3.76178 3.81627 3.83595 3.86707 3.90444 3.93468 3.94729 3.95689 3.97326 3.97763 3.99817 4.02209 4.02441 4.04223 4.06432 4.14622 4.19242 4.20726 4.24469 4.29133 4.35626 4.46380 4.52493 4.59442 4.94313 5.03189 5.06132 5.21923 14.92997 23.71327 23.86783 24.09653 24.11184 24.12149 24.13225 24.15915 24.17316 24.22046 24.23301 24.24725 24.28800 24.33159 24.35784 24.35982 24.53175 35.81648</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">60 61 62 63 64 65 66 67 68 69</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">-0.27082 -0.25816 -0.24446 -0.23210 -0.20618 0.06666 0.06985 0.07735 0.08287 0.08825</array>
                        <matrix cols="10"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  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">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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  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">32  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">33  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="529">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="529">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   H  1S|2S|3S|4S|5PX|5PY|5PZ|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  H  1S|2S|3S|4S|5PX|5PY|5PZ|14  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|15  H  1S|2S|3S|4S|5PX|5PY|5PZ|16  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|17  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18  H  1S|2S|3S|4S|5PX|5PY|5PZ|19  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|20  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|21  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22  H  1S|2S|3S|4S|5PX|5PY|5PZ|23  H  1S|2S|3S|4S|5PX|5PY|5PZ|24  H  1S|2S|3S|4S|5PX|5PY|5PZ|25  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26  H  1S|2S|3S|4S|5PX|5PY|5PZ|27  H  1S|2S|3S|4S|5PX|5PY|5PZ|28  H  1S|2S|3S|4S|5PX|5PY|5PZ|29  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|30  H  1S|2S|3S|4S|5PX|5PY|5PZ|31  H  1S|2S|3S|4S|5PX|5PY|5PZ|32  H  1S|2S|3S|4S|5PX|5PY|5PZ|33  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|34  H  1S|2S|3S|4S|5PX|5PY|5PZ|35  H  1S|2S|3S|4S|5PX|5PY|5PZ|36  H  1S|2S|3S|4S|5PX|5PY|5PZ|37  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="529">1.10454 0.88460 0.17591 0.21566 0.23251 0.76148 0.44778 0.50135 0.52295 0.46053 0.37319 0.15746 0.13180 -0.01840 0.03411 -0.06951 -0.07983 0.02540 0.00887 0.01835 0.01387 0.01146 1.10445 0.88453 0.17185 0.22300 0.24024 0.76217 0.44179 0.50997 0.53589 0.43593 0.36165 0.10479 0.15257 -0.23074 -0.02779 -0.02856 -0.00181 0.02284 0.01179 0.02015 0.01301 0.01220 1.10449 0.88451 0.16563 0.22837 0.23763 0.76607 0.42828 0.51963 0.53239 0.42656 0.34363 0.13747 0.15134 -0.17668 -0.00577 -0.05676 -0.06182 0.02269 0.01165 0.02050 0.01300 0.01385 1.10447 0.88462 0.17632 0.22114 0.23281 0.75898 0.44866 0.51489 0.52570 0.45310 0.36062 0.10857 0.17836 0.03302 -0.06280 0.04310 0.01005 0.01998 0.00888 0.01986 0.01199 0.01346 1.10433 0.88474 0.18043 0.23394 0.22946 0.74568 0.45708 0.53176 0.51250 0.49295 0.39360 0.16493 0.23564 0.11105 0.05060 -0.05150 0.12148 0.01814 0.00422 0.01713 0.00835 0.01069 1.10451 0.88474 0.17476 0.23932 0.21023 0.75800 0.44855 0.54425 0.49514 0.41327 0.34566 0.22606 -0.01293 0.03657 0.01643 0.14424 0.03634 0.02779 0.02255 0.02960 0.00859 0.01110 1.10443 0.88474 0.17005 0.22948 0.23582 0.75480 0.43338 0.52003 0.52770 0.42782 0.37382 0.22345 0.18731 0.21365 0.00929 0.00584 0.02916 0.01441 0.01102 0.02127 0.00731 0.00602 0.27187 0.50019 0.05080 -0.01607 0.00663 0.00427 0.01436 1.10437 0.88474 0.18024 0.22468 0.23520 0.74814 0.45324 0.51267 0.52497 0.45851 0.40773 0.23732 0.20023 -0.03555 0.05196 0.08830 -0.09121 0.01251 0.00951 0.02099 0.00672 0.00503 0.27322 0.49821 0.04067 -0.04676 0.00628 0.01170 0.00660 0.27415 0.48850 0.06293 -0.01815 0.00696 0.01225 0.00677 1.10436 0.88472 0.17703 0.23534 0.22950 0.74802 0.44951 0.53468 0.51181 0.48223 0.38945 0.16908 0.24236 0.10321 0.05246 -0.05578 0.11016 0.01863 0.00411 0.01695 0.00828 0.01150 0.27219 0.50091 0.05252 -0.02804 0.00650 0.00436 0.01426 1.10442 0.88474 0.17147 0.22613 0.23800 0.75330 0.43579 0.51429 0.53004 0.44314 0.38859 0.21668 0.18894 0.19257 0.01733 0.02260 0.03789 0.01357 0.00973 0.02265 0.00706 0.00574 0.27348 0.49937 0.05049 -0.04192 0.00638 0.01144 0.00662 1.10447 0.88470 0.16618 0.22987 0.23534 0.75662 0.42293 0.52383 0.52549 0.46369 0.38569 0.26376 0.15694 -0.21532 0.03369 -0.03431 -0.06864 0.01759 0.00939 0.01999 0.00753 0.00429 1.10468 0.88459 0.14165 0.21919 0.25188 0.76717 0.37174 0.51094 0.57479 0.56346 0.31843 0.16927 0.21784 -0.01351 -0.02718 -0.07837 0.10925 0.01035 0.01030 0.02364 0.00739 0.00845 0.27479 0.48592 0.07350 -0.03110 0.00595 0.01200 0.00694 1.13187 0.85537 0.16439 0.16683 0.15718 0.58410 0.37735 0.37413 0.36664 0.15552 0.17189 0.12336 0.08984 0.15796 0.06182 0.03591 0.05535 0.03241 0.01526 0.01762 0.02477 0.02098 1.09529 0.89602 0.30150 0.25252 0.24290 0.83629 0.66992 0.58627 0.56965 0.69775 0.53600 0.36299 0.32204 -0.36103 -0.05774 -0.12148 -0.10193 0.01058 0.00570 0.00725 0.00624 0.00526 1.10437 0.88489 0.21474 0.21588 0.20542 0.73338 0.50765 0.50674 0.48453 0.51117 0.38234 0.36925 0.34800 0.06262 0.01991 -0.01455 0.02326 0.01314 0.00370 0.00227 0.01310 0.00288 0.27152 0.47388 0.11262 -0.02234 0.00622 0.01301 0.00577 0.27115 0.49257 0.11472 0.01606 0.00593 0.00564 0.01175 0.27053 0.49065 0.11476 -0.01318 0.01096 0.00621 0.00607 1.10438 0.88488 0.20249 0.22684 0.20605 0.73363 0.47866 0.53275 0.48499 0.52422 0.33857 0.41400 0.37211 0.05357 0.00332 -0.02681 0.05103 0.01261 0.00317 0.00349 0.00395 0.01235 0.27071 0.48838 0.10833 -0.00610 0.00996 0.00702 0.00616 0.27111 0.48982 0.10725 -0.00544 0.00524 0.00642 0.01179 0.27140 0.49105 0.11708 -0.00362 0.00866 0.00906 0.00580 1.10435 0.88491 0.22150 0.19738 0.21799 0.73792 0.52362 0.48263 0.51629 0.48250 0.33821 0.20148 0.33381 0.10908 -0.00680 -0.03119 0.02008 0.01766 0.00383 0.01179 0.01124 0.02307 0.27182 0.48234 0.08066 0.00021 0.00970 0.00647 0.00456 0.27341 0.48176 0.05377 -0.00152 0.00512 0.00360 0.01268 0.27350 0.48102 0.05703 0.00944 0.01064 0.00568 0.00531 1.10437 0.88486 0.19819 0.21849 0.21967 0.73959 0.48300 0.51934 0.51964 0.49756 0.24922 0.28038 0.33706 0.09182 0.01814 -0.02878 0.02318 0.01607 0.00695 0.01007 0.01857 0.01384 0.27379 0.48054 0.06075 -0.00296 0.00418 0.00463 0.01221 0.27210 0.48911 0.08184 -0.01711 0.01085 0.00526 0.00444 0.27124 0.44552 0.08645 0.05925 0.00406 0.01468 0.00602 0.26079 0.53586 0.36095 -0.00071 0.00579 0.00249 0.00273</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">C C C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.085928 0.280090 0.293346 -0.065777 -0.457210 -0.164766 -0.390820 0.167949 -0.240283 0.210085 0.166579 -0.427639 0.177300 -0.424660 0.194134 0.106277 -0.145933 0.172002 -0.140545 0.237983 -0.594685 0.139321 0.082175 0.114006 -0.620252 0.115544 0.113826 0.100573 -0.401380 0.144242 0.171184 0.157379 -0.421232 0.166863 0.153506 0.112787 -0.167897</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">60 61 62 63 64 65 66 67 68 69</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">-0.270817 -0.258164 -0.244459 -0.232097 -0.206183 0.066655 0.069853 0.077347 0.082868 0.088255</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.379562 1.182697 1.229504 1.217524 1.337458 1.196533 0.126228 0.116397 0.120744 0.984613</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.975213061677D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-9.4729 -7.4214 -6.7598</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.8024</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.4654 -133.5551 -135.2885</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.4418 -16.6574 -0.1502</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.3624 3.5479 1.8145 -15.4418 -16.6574 -0.1502</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-678.3740 -1124.6134 -245.2327 -236.7779 -423.6491 -100.0475 -244.3188 -366.3071 -36.4890 -13.4814</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2695.4854 -10725.0926 -2930.7140 -1924.4767 -424.4997 -1754.3742 -250.2562 -480.4609 -511.4989 -2434.1587 -1041.3831 -2213.0750 -201.0795 -119.2227 -599.0102</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">-700.7140894</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.686E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.222E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.9868066,2.6377494,1.3490573,-11.4806247,-12.384386,-0.1117029</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H19B1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5009785 3.2953152 -1.7703107</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.66002851"
                        y3="2.5105771"
                        z3="-0.08523766">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006290 -0.000007456 0.000014830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005815 0.000000903 -0.000016681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008577 0.000010484 0.000010796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001692 -0.000012411 -0.000004260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000024842 0.000015628 0.000006604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000013204 0.000016228 -0.000006819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017281 -0.000018050 -0.000017583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021305 -0.000001812 0.000000886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011443 -0.000005859 0.000011377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000023054 0.000001209 -0.000000864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011435 -0.000000092 0.000004783</array>
                     </property>
                     <property dictRef="cc:force">
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                        id="a2"
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                        y3="2.55752285"
                        z3="-1.501297"/>
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                  <bond atomRefs2="a14 a16" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.98889999999994</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H19BN/c1-17(2)13-9-5-7-11-12-8-6-10-14(18(3)4)16(12)15(11)13/h5-10,17H,1-4H3">
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      </module>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE6285</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">me_biphenylene_hydride</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECPFreq</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="-1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
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                        id="a24"
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                        z3="2.489054">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="2.140473"
                        y3="-0.348818"
                        z3="2.761948">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="3.093868"
                        y3="-0.733422"
                        z3="2.363433">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="2.217582"
                        y3="-0.402947"
                        z3="3.8575">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="1.360557"
                        y3="-1.069032"
                        z3="2.472057">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="1.505595"
                        y3="6.577432"
                        z3="2.684057">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="0.635281"
                        y3="7.228235"
                        z3="2.485116">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="1.564809"
                        y3="6.420153"
                        z3="3.763355">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="2.411311"
                        y3="7.102402"
                        z3="2.373234">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a33"
                        x3="0.397608"
                        y3="4.432097"
                        z3="2.628704">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="0.619341"
                        y3="4.271808"
                        z3="3.686694">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.606027"
                        y3="4.882485"
                        z3="2.538748">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="0.395377"
                        y3="3.453898"
                        z3="2.156783">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="0.732135"
                        y3="1.515852"
                        z3="2.76927">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
               </bondArray>
               <formula concise="C16H19BN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.98889999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H19BN/c1-17(2)13-9-5-7-11-12-8-6-10-14(18(3)4)16(12)15(11)13/h5-10,17H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4/rA:37nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHCHHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s19;/rC:1.66,2.5106,-.0852;1.706,2.5575,-1.5013;1.681,4.0544,-1.4799;1.6021,4.0467,-.0689;1.7512,5.1874,-2.245;1.5334,5.232,.6484;1.7168,6.3968,-1.5222;1.8322,5.1732,-3.3256;1.6036,6.4171,-.1444;1.7653,7.3423,-2.0535;1.5555,7.3822,.3441;1.7838,1.446,-2.2916;1.8251,1.4797,-3.3749;1.8182,.2255,-1.5812;1.8718,-.7104,-2.1308;1.8009,.196,-.1962;1.7396,1.3433,.6588;1.8518,-.7787,.2794;1.8333,1.1958,2.2902;1.4145,5.2882,2.0402;3.0061,2.197,2.865;2.8708,3.2482,2.5821;3.0608,2.1646,3.9639;3.9971,1.8955,2.4891;2.1405,-.3488,2.7619;3.0939,-.7334,2.3634;2.2176,-.4029,3.8575;1.3606,-1.069,2.4721;1.5056,6.5774,2.6841;.6353,7.2282,2.4851;1.5648,6.4202,3.7634;2.4113,7.1024,2.3732;.3976,4.4321,2.6287;.6193,4.2718,3.6867;-.606,4.8825,2.5387;.3954,3.4539,2.1568;.7321,1.5159,2.7693;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">me_biphenylene_hydride</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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 37 29 33 22 23 24 26 27 28 30 31 32 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4176 1.5373 1.3866 1.4972 1.366 1.4132 1.3689 1.3872 1.4093 1.0837 1.4276 1.398 1.3826 1.0856 1.0827 1.0847 1.4126 1.0866 1.3854 1.4321 1.0857 1.6407 1.6457 1.644 1.2427 1.444 1.4537 1.097 1.1008 1.1019 1.1026 1.0996 1.1005 1.1048 1.0923 1.092 1.0928 1.1037 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 21 21 25 6 6 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 21 25 37 25 37 37 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">88.7831 124.198 146.8959 91.0476 123.5591 145.3565 90.5597 144.9456 124.4281 89.5823 149.4529 120.9567 114.9859 123.3825 121.631 114.8169 123.5953 121.5862 121.7098 119.6916 118.5926 123.0471 119.1526 117.7964 123.6922 114.4258 121.8801 119.4087 121.3829 119.2041 125.4762 117.1555 117.3628 110.885 127.769 121.2796 109.4706 112.3578 108.0331 109.7662 109.8886 107.2708 118.3208 116.0296 112.9171 113.8889 111.4826 110.8146 106.9643 106.5639 106.7311 112.6807 110.1961 114.0097 106.3975 106.8171 106.2566 113.3283 108.3872 110.7695 107.7853 108.5978 107.7881 109.655 111.2723 110.8502 108.8603 106.7972 109.2834</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 17 17 25 25 25 37 37 37 17 17 17 21 21 21 37 37 37 6 6 6 33 33 33 6 6 6 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 29 33 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 37 21 25 37 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">1.2064 179.5109 -175.7448 2.5596 -1.278 179.9732 174.1022 -4.6466 -3.1185 173.914 -177.5314 -0.4989 -1.3121 175.3788 -178.8262 -2.1353 -179.618 -0.1127 -2.6011 176.9042 1.2098 -179.5317 -176.4867 2.7718 -177.0429 2.6737 -1.0556 178.661 176.1386 -3.4021 -2.4024 178.057 -0.7555 -179.8508 179.5224 0.4271 0.6742 179.9447 -179.775 -0.5045 173.0568 -47.8768 -6.4537 132.6127 0.9439 -178.336 -179.9512 0.769 179.5009 -1.2648 -0.9839 178.2504 0.4328 -178.6854 179.6686 0.5504 1.7156 -175.5399 -179.1678 3.5767 -49.0988 -171.3252 70.5424 127.6569 5.4304 -112.7019 55.7987 176.9465 -64.3297 179.5624 -59.2898 59.434 -62.6956 58.4522 177.1761 60.1011 178.769 -61.8651 -61.9576 56.7103 176.0762 178.6829 -62.6491 56.7167 69.9962 -170.4071 -52.3484 -70.2733 49.3235 167.3822 159.5962 -79.9121 41.9248 -59.1732 61.3185 -176.8447</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00179 0.00265 0.00297 0.00423 0.00457 0.00573 0.00905 0.00930 0.01091 0.01364 0.01386 0.01602 0.01691 0.01802 0.01972 0.02129 0.02232 0.02417 0.02495 0.02673 0.02841 0.02987 0.03089 0.03193 0.03540 0.03665 0.03952 0.04069 0.04296 0.04493 0.05984 0.06126 0.06236 0.06317 0.06504 0.09631 0.09892 0.10114 0.10327 0.10547 0.10683 0.11173 0.11685 0.11788 0.12111 0.12262 0.12667 0.12848 0.13306 0.13460 0.14123 0.15267 0.16165 0.16525 0.16755 0.16954 0.17498 0.17720 0.18009 0.18217 0.18741 0.19019 0.19264 0.19609 0.20030 0.21090 0.21669 0.21957 0.23260 0.24625 0.26575 0.28619 0.30072 0.30656 0.30939 0.31602 0.31703 0.31912 0.32274 0.32604 0.32931 0.33752 0.33843 0.34091 0.34224 0.34589 0.35184 0.35502 0.35790 0.35909 0.36076 0.36308 0.36541 0.37033 0.38038 0.38888 0.40389 0.44404 0.45799 0.47613 0.47850 0.49933 0.51150 0.52295 0.74341</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 69.26 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">0.00038343 0.00000009</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">2.67884 2.90508 2.62023 2.82935 2.58141 2.67063 2.58694 2.62140 2.66328 2.04791 2.69769 2.64180 2.61272 2.05146 2.04603 2.04976 2.66950 2.05346 2.61809 2.70628 2.05176 3.10053 3.10984 3.10679 2.34845 2.72867 2.74717 2.07312 2.08016 2.08231 2.08359 2.07793 2.07957 2.08776 2.06415 2.06363 2.06508 2.08575 2.05241 1.54956 2.16766 2.56382 1.58908 2.15651 2.53695 1.58057 2.52978 2.17168 1.56351 2.60845 2.11109 2.00688 2.15343 2.12286 2.00393 2.15714 2.12208 2.12424 2.08901 2.06983 2.14758 2.07961 2.05593 2.15884 1.99711 2.12721 2.08407 2.11853 2.08050 2.18997 2.04475 2.04837 1.93531 2.22999 2.11673 1.91062 1.96101 1.88553 1.91578 1.91792 1.87223 2.06509 2.02510 1.97078 1.98774 1.94574 1.93408 1.86688 1.85989 1.86281 1.96665 1.92328 1.98984 1.85699 1.86431 1.85453 1.97795 1.89171 1.93329 1.88121 1.89539 1.88126 1.91384 1.94207 1.93470 1.89997 1.86396 1.90736 0.02106 3.13306 -3.06733 0.04467 -0.02230 3.14113 3.03866 -0.08110 -0.05443 3.03537 -3.09851 -0.00871 -0.02290 3.06094 -3.12111 -0.03727 -3.13493 -0.00197 -0.04540 3.08756 0.02111 -3.13342 -3.08027 0.04838 -3.08998 0.04666 -0.01842 3.11822 3.07420 -0.05938 -0.04193 3.10768 -0.01319 -3.13899 3.13326 0.00746 0.01177 3.14063 -3.13767 -0.00880 3.02041 -0.83561 -0.11264 2.31453 0.01647 -3.11255 -3.14074 0.01342 3.13288 -0.02208 -0.01717 3.11106 0.00755 -3.11865 3.13581 0.00961 0.02994 -3.06375 -3.12707 0.06242 -0.85694 -2.99019 1.23120 2.22803 0.09478 -1.96702 0.97387 3.08830 -1.12276 3.13395 -1.03480 1.03732 -1.09424 1.02018 3.09231 1.04896 3.12011 -1.07975 -1.08136 0.98978 3.07311 3.11860 -1.09343 0.98989 1.22166 -2.97416 -0.91365 -1.22650 0.86086 2.92137 2.78548 -1.39473 0.73173 -1.03277 1.07021 -3.08652</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="204">0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="204">0.00004 0.00000 -0.00003 0.00001 -0.00000 -0.00003 0.00001 0.00004 -0.00006 -0.00000 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00000 -0.00002 -0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00004 0.00011 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00004 0.00003 0.00001 0.00003 -0.00004 -0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00028 0.00008 0.00017 0.00001 0.00008 -0.00005 -0.00001 -0.00000 -0.00014 -0.00008 0.00015 -0.00004 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00004 -0.00005 0.00007 -0.00004 0.00008 0.00005 -0.00016 0.00004 -0.00017 -0.00003 -0.00039 -0.00002 -0.00037 0.00005 0.00026 -0.00011 0.00009 0.00006 -0.00007 0.00026 0.00013 -0.00005 0.00008 -0.00019 -0.00006 -0.00018 -0.00023 0.00007 0.00002 0.00025 0.00032 0.00001 0.00008 -0.00002 -0.00003 0.00003 0.00002 0.00004 0.00004 -0.00003 -0.00003 0.00023 -0.00003 0.00030 0.00004 -0.00003 -0.00004 -0.00003 -0.00003 0.00006 0.00003 -0.00007 -0.00010 0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00033 0.00000 0.00033 0.00001 0.00014 0.00005 -0.00038 -0.00025 -0.00034 0.00020 0.00025 0.00029 0.00012 0.00017 0.00021 0.00011 0.00016 0.00020 -0.00010 -0.00011 -0.00008 0.00019 0.00018 0.00021 0.00012 0.00011 0.00014 -0.00006 -0.00006 -0.00003 0.00014 0.00014 0.00017 0.00040 0.00041 0.00037 0.00020 0.00022 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">0.00004 0.00000 -0.00003 0.00001 -0.00000 -0.00003 0.00001 0.00004 -0.00006 -0.00000 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00000 -0.00002 -0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00004 0.00011 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00004 0.00003 0.00001 0.00003 -0.00004 -0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00028 0.00008 0.00017 0.00001 0.00008 -0.00005 -0.00001 -0.00000 -0.00014 -0.00008 0.00015 -0.00004 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00004 -0.00005 0.00007 -0.00004 0.00008 0.00005 -0.00016 0.00004 -0.00017 -0.00003 -0.00039 -0.00002 -0.00037 0.00005 0.00026 -0.00011 0.00009 0.00006 -0.00007 0.00026 0.00013 -0.00005 0.00008 -0.00019 -0.00006 -0.00018 -0.00023 0.00007 0.00002 0.00025 0.00032 0.00001 0.00008 -0.00002 -0.00003 0.00003 0.00002 0.00004 0.00004 -0.00003 -0.00003 0.00023 -0.00003 0.00030 0.00004 -0.00003 -0.00004 -0.00003 -0.00003 0.00006 0.00003 -0.00007 -0.00010 0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00033 0.00000 0.00033 0.00001 0.00014 0.00005 -0.00038 -0.00025 -0.00034 0.00020 0.00025 0.00029 0.00012 0.00017 0.00021 0.00011 0.00016 0.00020 -0.00010 -0.00011 -0.00008 0.00019 0.00018 0.00021 0.00012 0.00011 0.00014 -0.00006 -0.00006 -0.00003 0.00014 0.00014 0.00017 0.00040 0.00041 0.00037 0.00020 0.00022 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">2.67888 2.90508 2.62020 2.82937 2.58140 2.67060 2.58695 2.62144 2.66322 2.04791 2.69766 2.64183 2.61276 2.05146 2.04604 2.04977 2.66950 2.05347 2.61809 2.70631 2.05176 3.10050 3.10983 3.10677 2.34841 2.72870 2.74716 2.07317 2.08014 2.08232 2.08360 2.07793 2.07957 2.08776 2.06416 2.06363 2.06506 2.08580 2.05252 1.54956 2.16767 2.56381 1.58906 2.15649 2.53699 1.58058 2.52974 2.17171 1.56351 2.60848 2.11106 2.00688 2.15340 2.12290 2.00394 2.15714 2.12208 2.12423 2.08902 2.06983 2.14758 2.07959 2.05594 2.15885 1.99712 2.12719 2.08406 2.11853 2.08052 2.18996 2.04477 2.04836 1.93531 2.22998 2.11671 1.91034 1.96109 1.88570 1.91579 1.91800 1.87218 2.06508 2.02510 1.97064 1.98766 1.94589 1.93404 1.86687 1.85989 1.86279 1.96665 1.92329 1.98985 1.85698 1.86429 1.85455 1.97791 1.89172 1.93329 1.88123 1.89539 1.88129 1.91387 1.94211 1.93468 1.89995 1.86398 1.90731 0.02101 3.13312 -3.06737 0.04475 -0.02225 3.14097 3.03870 -0.08127 -0.05446 3.03498 -3.09853 -0.00908 -0.02285 3.06120 -3.12122 -0.03717 -3.13486 -0.00204 -0.04513 3.08769 0.02107 -3.13334 -3.08046 0.04831 -3.09017 0.04643 -0.01836 3.11824 3.07445 -0.05905 -0.04192 3.10776 -0.01320 -3.13901 3.13329 0.00748 0.01180 3.14067 -3.13770 -0.00883 3.02064 -0.83564 -0.11234 2.31457 0.01644 -3.11259 -3.14077 0.01339 3.13294 -0.02205 -0.01724 3.11096 0.00756 -3.11865 3.13579 0.00958 0.02994 -3.06342 -3.12707 0.06275 -0.85693 -2.99005 1.23124 2.22765 0.09453 -1.96736 0.97407 3.08855 -1.12247 3.13408 -1.03464 1.03753 -1.09413 1.02034 3.09251 1.04886 3.11999 -1.07983 -1.08117 0.98996 3.07332 3.11872 -1.09333 0.99003 1.22160 -2.97423 -0.91368 -1.22636 0.86100 2.92154 2.78588 -1.39432 0.73210 -1.03257 1.07042 -3.08635</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">0.000039 0.000005 0.002216 0.000383</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.361938e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.417583 0.000000 2.080588 1.497230 0.000000 1.537300 2.068882 1.413235 0.000000 3.440670 2.733387 1.368950 2.461473 0.000000 2.821469 3.435719 2.436876 1.387187 2.901928 0.000000 4.143821 3.839394 2.343111 2.765607 1.409349 2.470254 0.000000 4.197458 3.191459 2.163565 3.453669 1.083709 3.985635 2.182359 0.000000 3.907386 4.092428 2.715118 2.371612 2.438487 1.427558 1.382593 3.423335 0.000000 5.218309 4.816908 3.338644 3.850504 2.163433 3.436186 1.085585 2.515513 2.127599 0.000000 4.891572 5.167700 3.796921 3.361242 3.399765 2.171651 2.116598 4.292140 1.082714 2.407073 0.000000 2.452852 1.366022 2.733676 3.425915 3.741821 4.800024 5.010689 3.868209 5.417966 5.901119 6.498955 0.000000 3.451396 2.164823 3.200170 4.191581 3.876787 5.509333 5.255726 3.693807 5.904520 6.009997 6.981611 1.084687 0.000000 2.735816 2.336123 3.832724 4.115298 5.006593 5.488008 6.172494 5.246201 6.359781 7.132692 7.415789 1.412638 2.188746 0.000000 3.821514 3.332153 4.812855 5.191767 5.900177 6.568980 7.134962 6.003804 7.404004 8.053811 8.468462 2.164223 2.519271 1.086646 0.000000 2.321478 2.699800 4.068065 3.857892 5.395719 5.113349 6.341567 5.879254 6.224414 7.383768 7.210573 2.439944 3.428233 1.385433 2.137600 0.000000 1.386566 2.478230 3.453649 2.803034 4.817633 3.894262 5.504197 5.527375 5.138833 6.583755 6.049888 2.952494 4.036964 2.504661 3.466546 1.432102 0.000000 3.314947 3.784492 5.146144 4.844357 6.478949 6.030439 7.399470 6.958483 7.212517 8.449865 8.166450 3.400563 4.295959 2.114557 2.411255 1.085747 2.158494 0.000000 2.720536 4.030625 4.733726 3.707574 6.042126 4.367645 6.449710 6.881564 5.765572 7.526718 6.491145 4.588870 5.672269 3.991212 4.814623 2.680092 1.640729 2.818213 0.000000 3.506121 4.481488 3.739563 2.454529 4.299571 1.397981 3.743197 5.383230 2.466352 4.593576 2.698414 5.801970 6.633030 6.237686 7.320491 5.575010 4.192413 6.332314 4.121291 0.000000 3.257949 4.570001 4.907561 3.741697 6.052231 4.036562 6.208804 6.968410 5.369661 7.225360 5.945198 5.352389 6.391097 5.006663 5.890465 3.850602 2.683314 4.107566 1.645657 3.573365 0.000000 3.020704 4.302067 4.308731 3.045418 5.321126 3.076225 5.300086 6.299529 4.368218 6.282686 4.881376 5.308654 6.301365 5.251470 6.235390 4.263719 2.933849 4.749368 2.318173 2.564299 1.097049 0.000000 4.298573 5.644354 5.925418 4.683334 7.028737 4.768110 7.058078 7.981076 6.089822 8.043420 6.526262 6.424821 7.473631 6.004406 6.842897 4.771714 3.652955 4.868286 2.290565 4.020901 1.100772 1.766327 0.000000 3.530870 4.648676 5.077162 4.111720 6.188016 4.537617 6.446088 7.017055 5.753998 7.435254 6.376916 5.287227 6.267111 4.909531 5.714091 3.862887 2.958208 4.078731 2.282791 4.287298 1.101909 1.762659 1.767561 0.000000 4.063672 5.177919 6.131278 5.255847 7.474667 5.998463 8.002357 8.224655 7.383291 9.081999 8.121337 5.374627 6.411263 4.392793 4.913429 3.027005 2.728922 2.535948 1.644044 5.729189 2.690911 3.674848 2.934126 2.925506 0.000000 4.309920 5.262381 6.300047 5.566951 7.622107 6.400246 8.236234 8.297231 7.722713 9.300099 8.503343 5.304256 6.279847 4.255217 4.657467 3.014508 3.008718 2.426495 2.305757 6.259734 2.974303 3.993891 3.310779 2.782624 1.102587 0.000000 4.934032 6.143518 6.974492 5.966116 8.289140 6.520692 8.685019 9.101525 7.931301 9.753638 8.566807 6.435666 7.483752 5.489436 6.006135 4.118837 3.675504 3.616296 2.271609 6.027961 2.892475 3.922311 2.704567 3.212831 1.099595 1.763328 0.000000 4.409426 5.390618 6.478424 5.717114 7.845128 6.561941 8.474701 8.532276 7.933937 9.560077 8.717153 5.403401 6.395249 4.279503 4.645007 2.985615 3.041496 2.265673 2.320818 6.372091 3.678186 4.575118 3.946261 3.967392 1.100461 1.768842 1.760004 0.000000 4.922616 5.806636 4.871851 3.740662 5.127165 2.440212 4.215460 6.180137 2.834722 4.805924 2.474981 7.153013 7.924678 7.657525 8.742407 7.007515 5.617200 7.746890 5.405920 1.443951 4.633869 3.599681 4.850759 5.307130 6.955722 7.488257 7.114041 7.650777 0.000000 5.469289 6.233255 5.185363 4.192832 5.271047 2.857412 4.233164 6.278527 2.917208 4.678560 2.335492 7.587480 8.294685 8.183713 9.265951 7.615772 6.260020 8.393776 6.153285 2.137524 5.574835 4.565884 5.806074 6.303915 7.730069 8.333513 7.913410 8.328916 1.104793 0.000000 5.486850 6.531187 5.753427 4.507843 6.136319 3.333973 5.287826 7.202718 3.907978 5.892906 3.552032 7.839133 8.685114 8.185519 9.256365 7.380610 5.953452 8.002696 5.434668 2.067161 4.551886 3.627956 4.515305 5.292628 6.866817 7.447915 6.854902 7.602438 1.092303 1.775081 0.000000 5.262448 6.013767 4.966926 3.994493 5.042899 2.691460 4.019316 6.044295 2.731417 4.480053 2.219933 7.358579 8.062257 7.954972 9.034244 7.394078 6.046333 8.173636 5.935354 2.096626 4.965770 3.887072 5.228198 5.444216 7.466265 7.865501 7.653159 8.239307 1.092029 1.783994 1.764784 0.000000 3.556884 4.720467 4.320899 2.979319 5.114233 2.418969 4.778148 6.169319 3.617316 5.680041 3.906794 5.920078 6.840929 6.118602 7.160411 5.281438 3.901582 5.897953 3.556551 1.453741 3.443245 2.742321 3.743934 4.405656 5.090430 5.832904 5.310358 5.586969 2.415193 2.809892 2.569466 3.354219 0.000000 4.290971 5.570892 5.279002 3.888552 6.107704 3.314907 5.731758 7.173224 4.499844 6.609912 4.660866 6.714216 7.688729 6.749891 7.761078 5.751947 4.358837 6.215765 3.589616 2.091951 3.267540 2.708671 3.236969 4.300011 4.951684 5.738173 4.943368 5.527144 2.665825 3.191317 2.348441 3.598415 1.092794 0.000000 4.200745 5.203158 4.697389 3.517699 5.341663 2.876212 4.917338 6.357642 3.799606 5.723857 3.967003 6.391610 7.243018 6.673750 7.695762 5.936007 4.643518 6.572222 4.427561 2.120342 4.512872 3.841992 4.781608 5.487521 5.912665 6.727434 6.135770 6.268370 2.711624 2.654481 2.928586 3.749634 1.103733 1.786682 0.000000 2.741506 3.987826 3.903675 2.600236 4.921251 2.594612 4.893073 5.922536 3.941576 5.892608 4.479169 5.074170 6.044972 5.140028 6.156673 4.257436 2.916446 4.853890 2.680330 2.101639 2.982851 2.520087 3.468811 3.938417 4.227556 4.985800 4.592181 4.635500 3.356645 3.796180 3.570338 4.174017 1.086088 1.749218 1.785937 0.000000 3.162069 4.502358 5.039820 3.900917 6.297732 4.353169 6.573477 7.192566 5.768138 7.633746 6.401011 5.169430 6.240777 4.665981 5.501423 3.417343 2.344958 3.566203 1.242745 3.902265 2.375728 2.758630 2.696453 3.298868 2.336763 3.286597 2.659434 2.676728 5.121044 5.720267 5.072842 5.846881 2.938733 2.906834 3.630157 2.060235 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5700813 0.3808743 0.2409834</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">-700.714089356</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   2.3741, EpsInf=   2.2383)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   114 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  0 Test12= 2.92D-14 1.00D-09 XBig12= 1.62D+02 5.69D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    54 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  1 Test12= 2.92D-14 1.00D-09 XBig12= 1.60D+01 5.71D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  2 Test12= 2.92D-14 1.00D-09 XBig12= 4.44D-01 1.48D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  3 Test12= 2.92D-14 1.00D-09 XBig12= 5.04D-03 9.95D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  4 Test12= 2.92D-14 1.00D-09 XBig12= 4.87D-05 6.61D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  5 Test12= 2.92D-14 1.00D-09 XBig12= 3.31D-07 4.35D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  6 Test12= 2.92D-14 1.00D-09 XBig12= 2.33D-09 3.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">52 vectors produced by pass  7 Test12= 2.92D-14 1.00D-09 XBig12= 1.53D-11 2.63D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.92D-14 1.00D-09 XBig12= 1.09D-13 2.84D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 2.92D-14 1.00D-09 XBig12= 7.45D-16 1.87D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   835 with   114 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      271.41 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">60 61 62 63 64 65 66 67 68 69</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">-0.270817 -0.258164 -0.244459 -0.232097 -0.206183 0.066655 0.069853 0.077347 0.082868 0.088255</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.379562 1.182697 1.229504 1.217524 1.337458 1.196533 0.126228 0.116397 0.120744 0.984612</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.975213055606D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT65994.399S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-12T17:37:22.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-10.24693 -10.24258 -10.24163 -10.23878 -10.23543 -10.23092 -10.23080 -10.22760 -10.21634 -10.19864 -10.15461 -10.14991 -6.68189 -1.00328 -0.94496 -0.88705 -0.84190 -0.80556 -0.77854 -0.77160 -0.74412 -0.70796 -0.69803 -0.66982 -0.66190 -0.65334 -0.60359 -0.58872 -0.56310 -0.52992 -0.52113 -0.51069 -0.49930 -0.48933 -0.47829 -0.46634 -0.44783 -0.44636 -0.43515 -0.43267 -0.43054 -0.41159 -0.40571 -0.40002 -0.39578 -0.38482 -0.37119 -0.37053 -0.36256 -0.36045 -0.34897 -0.32377 -0.31585 -0.28548 -0.27082 -0.25816 -0.24446 -0.23210 -0.20618</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="457">0.06666 0.06985 0.07735 0.08287 0.08825 0.09206 0.09462 0.09710 0.10668 0.10984 0.11177 0.11446 0.12799 0.13010 0.13286 0.13721 0.14071 0.14606 0.14710 0.15543 0.15750 0.15939 0.16624 0.16898 0.17394 0.17768 0.18338 0.18857 0.19161 0.19248 0.19560 0.19813 0.19932 0.20496 0.21096 0.21302 0.21860 0.22050 0.22245 0.22639 0.22933 0.23240 0.23726 0.23770 0.23878 0.24423 0.24649 0.24950 0.25298 0.25529 0.25770 0.25872 0.26238 0.26608 0.26700 0.27492 0.27780 0.28270 0.28399 0.28518 0.28939 0.29285 0.29528 0.30012 0.30064 0.30398 0.30695 0.31058 0.31289 0.31475 0.32085 0.32547 0.32692 0.33168 0.33522 0.33930 0.34359 0.34775 0.35235 0.35313 0.35843 0.36268 0.36744 0.37127 0.37303 0.37838 0.38300 0.38334 0.38365 0.39028 0.39597 0.39910 0.40082 0.40288 0.40942 0.41816 0.41983 0.42640 0.42796 0.42927 0.43343 0.43532 0.44218 0.44675 0.44980 0.45535 0.46207 0.46511 0.46903 0.47094 0.47519 0.48854 0.49467 0.50273 0.50539 0.51023 0.51179 0.51396 0.52867 0.54719 0.55522 0.56652 0.57315 0.59154 0.60569 0.60882 0.61593 0.63189 0.63695 0.65214 0.65685 0.66151 0.66911 0.67506 0.67815 0.68509 0.69241 0.70385 0.71032 0.71670 0.72646 0.72849 0.73398 0.74095 0.74293 0.74831 0.75400 0.75702 0.75765 0.76642 0.77235 0.78231 0.78793 0.79413 0.80041 0.80466 0.80842 0.81726 0.82429 0.83086 0.83889 0.83896 0.83918 0.84456 0.85243 0.86242 0.87082 0.87228 0.87288 0.88443 0.88696 0.89094 0.89535 0.90336 0.90655 0.90794 0.91504 0.92370 0.93086 0.93864 0.94203 0.95349 0.96241 0.96330 0.97980 0.98140 0.98869 0.99387 1.00326 1.01434 1.01842 1.02215 1.03609 1.04599 1.05801 1.06294 1.06691 1.07263 1.08454 1.08789 1.09932 1.10772 1.11628 1.11756 1.12889 1.14417 1.15140 1.15214 1.16489 1.18285 1.19551 1.20283 1.21495 1.22139 1.22911 1.24261 1.25431 1.26070 1.27098 1.27866 1.28648 1.29594 1.30539 1.33369 1.34239 1.36141 1.38287 1.40810 1.42103 1.43101 1.44761 1.46529 1.47525 1.48133 1.50965 1.51969 1.55740 1.56522 1.56991 1.59075 1.59909 1.60193 1.61658 1.62025 1.62942 1.64496 1.64936 1.65857 1.66289 1.67630 1.68170 1.68678 1.69438 1.69884 1.70709 1.72039 1.72524 1.73370 1.74784 1.75738 1.77246 1.78069 1.78644 1.80091 1.80391 1.81655 1.82304 1.83320 1.84167 1.85041 1.85550 1.86338 1.86389 1.87459 1.88362 1.89756 1.91105 1.91780 1.92558 1.93169 1.93632 1.95194 1.95581 1.96442 1.97024 1.98093 1.99809 2.00356 2.01054 2.02109 2.03867 2.03987 2.04417 2.04751 2.05821 2.08435 2.09620 2.10684 2.11273 2.11791 2.12486 2.13623 2.14274 2.15643 2.16221 2.19719 2.20526 2.21185 2.22394 2.22867 2.26119 2.26774 2.27707 2.29453 2.31251 2.31790 2.33019 2.34042 2.35158 2.36860 2.37166 2.39496 2.41170 2.41798 2.42673 2.43995 2.48154 2.49225 2.50712 2.52003 2.55471 2.55612 2.57261 2.58669 2.59669 2.60802 2.61855 2.63077 2.64819 2.65465 2.66264 2.67041 2.67449 2.69183 2.69605 2.70082 2.71643 2.72179 2.73484 2.74582 2.75621 2.76971 2.78388 2.79486 2.80272 2.81534 2.82599 2.83717 2.84695 2.85481 2.86263 2.87187 2.87847 2.88598 2.90268 2.90672 2.91096 2.91737 2.93174 2.93404 2.94687 2.95579 2.95759 2.96527 2.99141 2.99522 3.00216 3.01295 3.03137 3.04266 3.04572 3.05494 3.07555 3.09619 3.11833 3.12654 3.14910 3.15056 3.17220 3.18596 3.21317 3.23803 3.24612 3.27475 3.28311 3.31618 3.33330 3.35085 3.36690 3.38420 3.40466 3.42382 3.51152 3.54725 3.57210 3.58778 3.65668 3.66348 3.69911 3.71699 3.73943 3.76178 3.81627 3.83595 3.86707 3.90444 3.93468 3.94729 3.95689 3.97326 3.97763 3.99817 4.02209 4.02441 4.04223 4.06432 4.14622 4.19242 4.20726 4.24469 4.29133 4.35626 4.46380 4.52493 4.59442 4.94313 5.03189 5.06132 5.21923 14.92997 23.71327 23.86783 24.09653 24.11184 24.12149 24.13225 24.15915 24.17316 24.22046 24.23301 24.24725 24.28800 24.33159 24.35784 24.35982 24.53175 35.81648</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">60 61 62 63 64 65 66 67 68 69</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">-0.27082 -0.25816 -0.24446 -0.23210 -0.20618 0.06666 0.06985 0.07735 0.08287 0.08825</array>
                        <matrix cols="10"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  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">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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  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">32  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">33  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="529">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="529">1.10454 0.88460 0.17591 0.21566 0.23251 0.76148 0.44778 0.50135 0.52295 0.46053 0.37319 0.15746 0.13180 -0.01840 0.03411 -0.06951 -0.07983 0.02540 0.00887 0.01835 0.01387 0.01146 1.10445 0.88453 0.17185 0.22300 0.24024 0.76217 0.44179 0.50997 0.53589 0.43593 0.36165 0.10479 0.15257 -0.23074 -0.02779 -0.02856 -0.00181 0.02284 0.01179 0.02015 0.01301 0.01220 1.10449 0.88451 0.16563 0.22837 0.23763 0.76607 0.42828 0.51963 0.53239 0.42656 0.34363 0.13747 0.15134 -0.17668 -0.00577 -0.05676 -0.06182 0.02269 0.01165 0.02050 0.01300 0.01385 1.10447 0.88462 0.17632 0.22114 0.23281 0.75898 0.44866 0.51489 0.52570 0.45310 0.36062 0.10857 0.17836 0.03302 -0.06280 0.04310 0.01005 0.01998 0.00888 0.01986 0.01199 0.01346 1.10433 0.88474 0.18043 0.23394 0.22946 0.74568 0.45708 0.53176 0.51250 0.49295 0.39360 0.16493 0.23564 0.11105 0.05060 -0.05150 0.12148 0.01814 0.00422 0.01713 0.00835 0.01069 1.10451 0.88474 0.17476 0.23932 0.21023 0.75800 0.44855 0.54425 0.49514 0.41327 0.34566 0.22606 -0.01293 0.03657 0.01643 0.14424 0.03634 0.02779 0.02255 0.02960 0.00859 0.01110 1.10443 0.88474 0.17005 0.22948 0.23582 0.75480 0.43338 0.52003 0.52770 0.42782 0.37382 0.22345 0.18731 0.21365 0.00929 0.00584 0.02916 0.01441 0.01102 0.02127 0.00731 0.00602 0.27187 0.50019 0.05080 -0.01607 0.00663 0.00427 0.01436 1.10437 0.88474 0.18024 0.22468 0.23520 0.74814 0.45324 0.51267 0.52497 0.45851 0.40773 0.23732 0.20023 -0.03555 0.05196 0.08830 -0.09121 0.01251 0.00951 0.02099 0.00672 0.00503 0.27322 0.49821 0.04067 -0.04676 0.00628 0.01170 0.00660 0.27415 0.48850 0.06293 -0.01815 0.00696 0.01225 0.00677 1.10436 0.88472 0.17703 0.23534 0.22950 0.74802 0.44951 0.53468 0.51181 0.48223 0.38945 0.16908 0.24236 0.10321 0.05246 -0.05578 0.11016 0.01863 0.00411 0.01695 0.00828 0.01150 0.27219 0.50091 0.05252 -0.02804 0.00650 0.00436 0.01426 1.10442 0.88474 0.17147 0.22613 0.23800 0.75330 0.43579 0.51429 0.53004 0.44314 0.38859 0.21668 0.18894 0.19257 0.01733 0.02260 0.03789 0.01357 0.00973 0.02265 0.00706 0.00574 0.27348 0.49937 0.05049 -0.04192 0.00638 0.01144 0.00662 1.10447 0.88470 0.16618 0.22987 0.23534 0.75662 0.42293 0.52383 0.52549 0.46369 0.38569 0.26376 0.15694 -0.21532 0.03369 -0.03431 -0.06864 0.01759 0.00939 0.01999 0.00753 0.00429 1.10468 0.88459 0.14165 0.21919 0.25188 0.76717 0.37174 0.51094 0.57479 0.56346 0.31843 0.16927 0.21784 -0.01351 -0.02718 -0.07837 0.10925 0.01035 0.01030 0.02364 0.00739 0.00845 0.27479 0.48592 0.07350 -0.03110 0.00595 0.01200 0.00694 1.13187 0.85537 0.16439 0.16683 0.15718 0.58410 0.37735 0.37413 0.36664 0.15552 0.17189 0.12336 0.08984 0.15796 0.06182 0.03591 0.05535 0.03241 0.01526 0.01762 0.02477 0.02098 1.09529 0.89602 0.30150 0.25252 0.24290 0.83629 0.66992 0.58627 0.56965 0.69775 0.53600 0.36299 0.32204 -0.36103 -0.05774 -0.12148 -0.10193 0.01058 0.00570 0.00725 0.00624 0.00526 1.10437 0.88489 0.21474 0.21588 0.20542 0.73338 0.50765 0.50674 0.48453 0.51117 0.38234 0.36925 0.34800 0.06262 0.01991 -0.01455 0.02326 0.01314 0.00370 0.00227 0.01310 0.00288 0.27152 0.47388 0.11262 -0.02234 0.00622 0.01301 0.00577 0.27115 0.49257 0.11472 0.01606 0.00593 0.00564 0.01175 0.27053 0.49065 0.11476 -0.01318 0.01096 0.00621 0.00607 1.10438 0.88488 0.20249 0.22684 0.20605 0.73363 0.47866 0.53275 0.48499 0.52422 0.33857 0.41400 0.37211 0.05357 0.00332 -0.02681 0.05103 0.01261 0.00317 0.00349 0.00395 0.01235 0.27071 0.48838 0.10833 -0.00610 0.00996 0.00702 0.00616 0.27111 0.48982 0.10725 -0.00544 0.00524 0.00642 0.01179 0.27140 0.49105 0.11708 -0.00362 0.00866 0.00906 0.00580 1.10435 0.88491 0.22150 0.19738 0.21799 0.73792 0.52362 0.48263 0.51629 0.48250 0.33821 0.20148 0.33381 0.10908 -0.00680 -0.03119 0.02008 0.01766 0.00383 0.01179 0.01124 0.02307 0.27182 0.48234 0.08066 0.00021 0.00970 0.00647 0.00456 0.27341 0.48176 0.05377 -0.00152 0.00512 0.00360 0.01268 0.27350 0.48102 0.05703 0.00944 0.01064 0.00568 0.00531 1.10437 0.88486 0.19819 0.21849 0.21967 0.73959 0.48300 0.51934 0.51964 0.49756 0.24922 0.28038 0.33706 0.09182 0.01814 -0.02878 0.02318 0.01607 0.00695 0.01007 0.01857 0.01384 0.27379 0.48054 0.06075 -0.00296 0.00418 0.00463 0.01221 0.27210 0.48911 0.08184 -0.01711 0.01085 0.00526 0.00444 0.27124 0.44552 0.08645 0.05925 0.00406 0.01468 0.00602 0.26079 0.53586 0.36095 -0.00071 0.00579 0.00249 0.00273</matrix>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">C C C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">0.085928 0.280090 0.293346 -0.065777 -0.457211 -0.164766 -0.390820 0.167949 -0.240283 0.210085 0.166579 -0.427639 0.177300 -0.424660 0.194134 0.106277 -0.145933 0.172002 -0.140545 0.237983 -0.594685 0.139321 0.082175 0.114006 -0.620252 0.115544 0.113826 0.100573 -0.401380 0.144242 0.171184 0.157379 -0.421232 0.166863 0.153506 0.112787 -0.167897</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="18">1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 29 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">C C C C C C C C C C C C B N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.085928 0.280090 0.293346 -0.065777 -0.289262 -0.164766 -0.180735 -0.073704 -0.250339 -0.230527 0.278279 -0.145933 -0.308442 0.237983 -0.259183 -0.290309 0.071425 0.011924</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">167.612 -10.394 348.892 -7.646 3.026 297.712</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">173.982 -4.537 298.657 -7.147 3.700 275.128</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">-26.2242 -0.0001 0.0003 0.0004 10.7854 25.6537 53.7867 77.4936 86.0805</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.98889999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H19BN/c1-17(2)13-9-5-7-11-12-8-6-10-14(18(3)4)16(12)15(11)13/h5-10,17H,1-4H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
