<?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-IRENE4633</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">me_tribenzooxepine_h2</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jan-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc: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="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.06902"
                        y3="0.19094"
                        z3="0.91583"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.9122"
                        y3="0.95712"
                        z3="1.74355"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.14805"
                        y3="1.60159"
                        z3="1.23485"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.37636"
                        y3="-0.04406"
                        z3="-0.51567"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.14247"
                        y3="2.25659"
                        z3="0.00677"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.83633"
                        y3="0.99188"
                        z3="-1.32969"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.98856"
                        y3="2.2469"
                        z3="-0.74894"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.58713"
                        y3="1.09885"
                        z3="3.09583"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.54396"
                        y3="0.50436"
                        z3="3.63333"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.77948"
                        y3="0.63915"
                        z3="4.68287"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.37823"
                        y3="-0.24943"
                        z3="2.81587"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.27273"
                        y3="-0.70953"
                        z3="3.22007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.06874"
                        y3="-0.40021"
                        z3="1.47306"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.72903"
                        y3="-0.97477"
                        z3="0.83272"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.22705"
                        y3="1.70292"
                        z3="3.72964"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.23062"
                        y3="-1.3065"
                        z3="-1.09392"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.55558"
                        y3="-1.51246"
                        z3="-2.42684"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.44933"
                        y3="-2.49996"
                        z3="-2.86173"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.04445"
                        y3="-0.46212"
                        z3="-3.19468"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.31588"
                        y3="-0.64855"
                        z3="-4.22906"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.19178"
                        y3="0.82621"
                        z3="-2.66554"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.11021"
                        y3="-2.13587"
                        z3="-0.48391"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.34348"
                        y3="1.56803"
                        z3="1.95953"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.48163"
                        y3="2.17493"
                        z3="1.45665"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.40886"
                        y3="2.13081"
                        z3="2.01641"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.4499"
                        y3="2.84466"
                        z3="0.23679"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.35021"
                        y3="3.32034"
                        z3="-0.13045"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.27458"
                        y3="2.8991"
                        z3="-0.51014"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.38059"
                        y3="1.03842"
                        z3="2.90456"/>
                  <atom elementType="B"
                        id="a30"
                        x3="1.68002"
                        y3="2.0110"
                        z3="-3.59726"/>
                  <atom elementType="N"
                        id="a31"
                        x3="3.15799"
                        y3="3.56759"
                        z3="-1.75909"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.01089"
                        y3="5.01554"
                        z3="-1.58731"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.91392"
                        y3="5.4561"
                        z3="-1.13865"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.84421"
                        y3="5.47643"
                        z3="-2.56178"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.1527"
                        y3="5.23161"
                        z3="-0.95342"/>
                  <atom elementType="C"
                        id="a36"
                        x3="4.20589"
                        y3="3.26562"
                        z3="-2.72116"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.93052"
                        y3="3.70727"
                        z3="-3.68028"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.18709"
                        y3="3.6724"
                        z3="-2.43097"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.2934"
                        y3="2.18641"
                        z3="-2.85503"/>
                  <atom elementType="C"
                        id="a40"
                        x3="1.07692"
                        y3="3.44447"
                        z3="-3.36579"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.60935"
                        y3="4.24484"
                        z3="-3.88658"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.06212"
                        y3="3.41091"
                        z3="-3.79123"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.95956"
                        y3="3.70408"
                        z3="-2.3114"/>
                  <atom elementType="C"
                        id="a44"
                        x3="2.38481"
                        y3="1.63319"
                        z3="-4.95586"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.60525"
                        y3="1.25486"
                        z3="-5.63377"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.85225"
                        y3="2.48105"
                        z3="-5.46247"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.11479"
                        y3="0.82558"
                        z3="-4.85161"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.68114"
                        y3="2.21891"
                        z3="-3.00826"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.3040"
                        y3="3.24551"
                        z3="-2.1677"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="C22H24BNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.05249999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H24BNO/c1-23(2)19-13-7-11-17-15-9-5-6-10-16(15)18-12-8-14-20(24(3)4)22(18)25-21(17)19/h5-14,23-24H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,32,36,11,9,17,24,13,8,16,23,19,26,1,2,4,3,21,28,6,5,30,31,7/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4,24.4/rA:49nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s1;s3;s4;s5s6;s2;s8;s9;s9;s11;s1s11;s13;s8;s4;s16;s17;s17;s19;s6s19;s16;s3;s23;s24;s24;s26;s5s26;s23;s21;s28;s31;s32;s32;s32;s31;s36;s36;s36;s30;s40;s40;s40;s30;s44;s44;s44;s30;s31;/rC:.069,.1909,.9158;.9122,.9571,1.7435;2.1481,1.6016,1.2349;.3764,-.0441,-.5157;2.1425,2.2566,.0068;.8363,.9919,-1.3297;.9886,2.2469,-.7489;.5871,1.0989,3.0958;-.544,.5044,3.6333;-.7795,.6391,4.6829;-1.3782,-.2494,2.8159;-2.2727,-.7095,3.2201;-1.0687,-.4002,1.4731;-1.729,-.9748,.8327;1.227,1.7029,3.7296;.2306,-1.3065,-1.0939;.5556,-1.5125,-2.4268;.4493,-2.5,-2.8617;1.0445,-.4621,-3.1947;1.3159,-.6485,-4.2291;1.1918,.8262,-2.6655;-.1102,-2.1359,-.4839;3.3435,1.568,1.9595;4.4816,2.1749,1.4567;5.4089,2.1308,2.0164;4.4499,2.8447,.2368;5.3502,3.3203,-.1305;3.2746,2.8991,-.5101;3.3806,1.0384,2.9046;1.68,2.011,-3.5973;3.158,3.5676,-1.7591;3.0109,5.0155,-1.5873;3.9139,5.4561,-1.1386;2.8442,5.4764,-2.5618;2.1527,5.2316,-.9534;4.2059,3.2656,-2.7212;3.9305,3.7073,-3.6803;5.1871,3.6724,-2.431;4.2934,2.1864,-2.855;1.0769,3.4445,-3.3658;1.6094,4.2448,-3.8866;.0621,3.4109,-3.7912;.9596,3.7041,-2.3114;2.3848,1.6332,-4.9559;1.6053,1.2549,-5.6338;2.8523,2.4811,-5.4625;3.1148,.8256,-4.8516;2.6811,2.2189,-3.0083;2.304,3.2455,-2.1677;</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_tribenzooxepine_h2.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=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_tribenzooxepine_h2.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_tribenzooxepine_h2</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="52">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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 30 31 31 31 32 32 32 36 36 36 40 40 40 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 48 32 36 49 33 34 35 37 38 39 41 42 43 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4082 1.4829 1.398 1.4837 1.398 1.3918 1.3983 1.3955 1.3962 1.3794 1.4006 1.3912 1.3922 1.3862 1.0845 1.084 1.3901 1.0841 1.3862 1.0845 1.3873 1.0845 1.0842 1.3899 1.0855 1.4005 1.5844 1.3844 1.0839 1.084 1.392 1.0825 1.3936 1.4214 1.5723 1.5765 1.18 1.4655 1.4543 1.0 1.1004 1.0908 1.0886 1.0912 1.1011 1.091 1.0933 1.1009 1.0922 1.1002 1.0927 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 21 40 40 44 28 28 28 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 30 30 30 41 41 42 30 30 30 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">4 13 13 3 8 8 5 23 23 6 16 16 7 28 28 7 21 21 6 9 15 15 10 11 11 12 13 13 11 14 14 17 22 22 18 19 19 20 21 21 19 30 30 24 29 29 25 26 26 27 28 28 26 31 31 40 44 48 44 48 48 32 36 49 36 49 49 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">121.9741 118.886 119.1075 122.2443 118.9782 118.7693 120.2367 121.5987 118.1642 120.9168 121.4315 117.6485 118.9112 122.5658 118.5033 117.5316 123.7468 118.6815 109.06 121.4201 118.9845 119.5856 119.9568 119.6173 120.4217 120.4031 119.6448 119.9488 121.4532 118.9584 119.5806 120.5111 119.428 120.0333 119.8429 120.0644 120.0771 118.9851 121.5633 119.4515 116.4311 123.6386 119.8762 120.2684 119.5266 120.1808 119.8554 120.6978 119.4468 119.3274 120.5109 120.161 117.7722 118.2767 123.951 118.489 117.7334 95.7201 121.121 95.2389 95.3421 111.7101 115.1216 106.118 110.7951 106.2836 106.1508 111.1612 109.1528 110.0899 108.6928 109.2731 108.4144 108.3966 113.0196 110.1436 107.8781 108.2249 109.0437 114.236 105.5987 113.5809 106.6877 109.7657 106.3359 107.2566 113.8816 113.1564 106.5151 106.1263 109.3695</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 6 19 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 5 26 26 26 21 21 21 44 44 44 48 48 48 21 21 21 40 40 40 48 48 48 28 28 28 36 36 36 49 49 49 28 28 28 32 32 32 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">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 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">3 8 3 8 6 16 6 16 11 14 11 14 5 23 5 23 9 15 9 15 7 28 7 28 24 29 24 29 7 21 7 21 17 22 17 22 6 6 26 31 26 31 5 5 19 30 19 30 10 11 10 11 12 13 12 13 1 14 1 14 18 19 18 19 20 21 20 21 6 30 6 30 40 44 48 40 44 48 25 26 25 26 27 28 27 28 5 31 5 31 32 36 49 32 36 49 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">1.2203 -177.7259 179.1331 0.1868 -43.2058 136.1231 138.8859 -41.7852 -0.1359 178.8452 177.8376 -3.1813 43.0871 -136.6528 -137.9645 42.2956 -0.0932 -178.9564 -179.0764 2.0603 -2.6704 178.9692 177.0783 -1.2821 179.7884 1.5745 0.0433 -178.1706 -0.2574 177.4061 -179.611 -1.9475 -178.3756 -0.2886 0.9745 179.0615 -75.036 103.3916 1.3792 -178.5162 -176.9876 3.117 76.927 -100.8585 1.1325 178.4467 178.7708 -3.915 -179.3059 -0.0575 -0.4494 178.7991 -179.2238 0.1115 0.0211 179.3564 -0.0144 -178.9892 179.324 0.3492 179.2773 0.7118 1.2019 -177.3636 178.5289 -1.5713 -0.0332 179.8666 0.6622 -176.7591 -179.4385 3.1402 -33.2551 164.993 65.8804 143.9712 -17.7807 -116.8933 -178.9952 1.0534 -0.7929 179.2556 179.3514 -0.9498 -0.6002 179.0986 -0.2442 179.6447 179.4521 -0.659 100.8211 -131.6801 -14.596 -79.0673 48.4315 165.5156 167.3015 -75.7858 40.3494 -31.5888 85.324 -158.5409 67.8834 -175.2039 -59.0687 72.7112 -169.7032 -43.9806 -88.5361 29.0495 154.7721 172.0492 -70.3652 55.3573 64.6597 -175.456 -56.5684 -65.132 54.7522 173.6398 179.9753 -60.1404 58.7472 171.3489 -69.1245 53.1156 -60.6922 58.8344 -178.9256 54.2835 173.8101 -63.9499</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 out of a maximum of 294</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="141">0.00257 0.00312 0.00472 0.00721 0.00865 0.01074 0.01369 0.01524 0.01608 0.01828 0.01853 0.01919 0.01950 0.02052 0.02114 0.02158 0.02173 0.02182 0.02187 0.02191 0.02195 0.02201 0.02219 0.02233 0.02237 0.02240 0.02242 0.02254 0.02256 0.02273 0.02929 0.02960 0.03828 0.04129 0.04302 0.04898 0.05013 0.05174 0.05450 0.05607 0.06052 0.06149 0.06219 0.06256 0.06315 0.06479 0.08225 0.09298 0.15374 0.15802 0.15818 0.15902 0.15973 0.15995 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16002 0.16005 0.16025 0.16036 0.16046 0.16076 0.16100 0.16164 0.16229 0.16538 0.17466 0.18480 0.18701 0.19806 0.21351 0.21504 0.21983 0.22074 0.22170 0.22598 0.22752 0.23444 0.23670 0.24316 0.24669 0.24811 0.25261 0.25575 0.25921 0.26348 0.27557 0.32702 0.32864 0.33366 0.33600 0.33649 0.33863 0.34153 0.34435 0.34468 0.34496 0.34686 0.34706 0.34727 0.34932 0.35152 0.35391 0.35458 0.35462 0.35479 0.35489 0.35507 0.35510 0.35515 0.35526 0.35886 0.36158 0.37191 0.38787 0.40388 0.40479 0.41841 0.42347 0.42490 0.43390 0.43887 0.44805 0.45352 0.45789 0.45872 0.46117 0.46663 0.46755 0.47066 0.47157 0.47464 0.47549 0.47712 0.47829 0.53634 1.54992</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.61560515e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="275">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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="275">2.65500 2.80256 2.64544 2.80053 2.64538 2.64105 2.64058 2.63770 2.64164 2.56967 2.63841 2.67713 2.63824 2.61744 2.04891 2.04825 2.62636 2.04861 2.61807 2.04809 2.61708 2.04900 2.05043 2.62694 2.04975 2.64822 3.09303 2.61888 2.04792 2.04635 2.62418 2.04494 2.61589 2.76788 3.10020 3.08135 2.37889 2.81651 2.80368 2.02371 2.06005 2.05734 2.05372 2.05769 2.05741 2.05626 2.07861 2.07533 2.07119 2.07848 2.07494 2.07518 2.14983 2.06701 2.06596 2.14496 2.08116 2.05662 2.10379 2.11760 2.05760 2.14238 2.08972 2.05047 2.12900 2.09544 2.05595 2.04827 2.18023 2.05421 2.00894 2.12063 2.08097 2.08127 2.09458 2.08372 2.10471 2.10180 2.08864 2.09265 2.12513 2.07265 2.08528 2.09689 2.08530 2.10094 2.09104 2.09430 2.09784 2.07161 2.14347 2.06803 2.00036 2.16227 2.12055 2.12205 2.07669 2.08442 2.09663 2.09670 2.08976 2.09349 2.07473 2.11486 2.11560 2.03410 2.13271 1.95484 1.97670 1.83876 1.92565 1.94681 1.81475 1.94776 2.00558 1.85530 1.94544 1.89760 1.80105 1.89787 1.89051 1.89385 1.93494 1.93324 1.91241 1.87441 1.92612 1.89935 1.91735 1.90977 1.93568 1.95647 1.90629 2.00817 1.85319 1.87900 1.85175 1.95192 1.93260 1.98627 1.85430 1.86742 1.86409 0.06945 -3.10505 -3.10255 0.00613 -0.76138 2.41897 2.41061 -0.69223 -0.01217 3.11214 3.10049 -0.05838 0.70436 -2.53757 -2.40475 0.63650 0.00537 -3.10904 3.11571 0.00130 -0.11451 2.94497 3.12404 -0.09965 -2.98269 0.15102 0.06113 -3.08835 0.04254 -3.06484 -3.13698 0.03883 3.07735 -0.07554 -0.02750 3.10279 -1.16401 2.05791 0.06652 -3.03371 3.12939 0.02916 1.20830 -1.96498 -0.01918 3.12179 -3.12645 0.01452 -3.13270 -0.01109 -0.01829 3.10332 -3.12136 0.00510 0.00013 3.12659 0.00660 -3.11760 3.13313 0.00894 3.13865 -0.00068 0.00846 -3.13086 -3.13372 0.02148 0.01014 -3.11783 -0.01175 3.13045 -3.13975 0.00244 -1.06980 3.02194 1.04982 2.07114 -0.12031 -2.09243 3.14014 0.01313 0.00647 -3.12054 3.10812 -0.04863 -0.01894 3.10748 0.00913 3.10699 3.13537 -0.04996 1.36042 -2.68601 -0.70589 -1.73936 0.49739 2.47751 3.00188 -1.23244 0.84722 -1.06212 0.98675 3.06640 0.94568 2.99455 -1.20898 1.14027 -3.07845 -0.97848 -1.06673 0.99773 3.09770 3.12691 -1.09182 1.00815 1.14738 -3.03159 -0.95675 -1.12111 0.98310 3.05794 -3.09495 -0.99074 1.08410 2.94446 -1.24904 0.87875 -1.10081 0.98887 3.11666 0.93279 3.02248 -1.13292</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000059 0.000006 0.001059 0.000210</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">-2.280902e-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="52">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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 30 31 31 31 32 32 32 36 36 36 40 40 40 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 48 32 36 49 33 34 35 37 38 39 41 42 43 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.405 1.483 1.3999 1.482 1.3999 1.3976 1.3973 1.3958 1.3979 1.3598 1.3962 1.4167 1.3961 1.3851 1.0842 1.0839 1.3898 1.0841 1.3854 1.0838 1.3849 1.0843 1.085 1.3901 1.0847 1.4014 1.6368 1.3859 1.0837 1.0829 1.3887 1.0821 1.3843 1.4647 1.6406 1.6306 1.2589 1.4904 1.4836 1.0709 1.0901 1.0887 1.0868 1.0889 1.0887 1.0881 1.1 1.0982 1.096 1.0999 1.098 1.0981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 21 40 40 44 28 28 28 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 30 30 30 41 41 42 30 30 30 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">4 13 13 3 8 8 5 23 23 6 16 16 7 28 28 7 21 21 6 9 15 15 10 11 11 12 13 13 11 14 14 17 22 22 18 19 19 20 21 21 19 30 30 24 29 29 25 26 26 27 28 28 26 31 31 40 44 48 44 48 48 32 36 49 36 49 49 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">123.1762 118.4311 118.3705 122.8971 119.2415 117.8357 120.5384 121.3297 117.8917 122.7494 119.7321 117.4831 121.9826 120.0598 117.7973 117.3571 124.9178 117.6975 115.104 121.5031 119.2307 119.2481 120.0104 119.3884 120.5912 120.4241 119.6701 119.9001 121.7607 118.7542 119.4777 120.143 119.4787 120.3752 119.8079 119.9945 120.1974 118.6943 122.8117 118.4896 114.6124 123.8891 121.4985 121.5844 118.9857 119.4284 120.128 120.1323 119.7344 119.9483 118.8731 121.1728 121.2149 116.5455 122.1953 112.0039 113.2568 105.3532 110.3316 111.5441 103.9776 111.5983 114.9112 106.3008 111.4653 108.7244 103.1926 108.7397 108.318 108.5094 110.8639 110.7665 109.573 107.396 110.3587 108.825 109.8561 109.4215 110.9065 112.0975 109.2223 115.0595 106.1798 107.6588 106.0973 111.837 110.7297 113.805 106.2433 106.9953 106.8042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 6 19 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 5 26 26 26 21 21 21 44 44 44 48 48 48 21 21 21 40 40 40 48 48 48 28 28 28 36 36 36 49 49 49 28 28 28 32 32 32 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">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 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">3 8 3 8 6 16 6 16 11 14 11 14 5 23 5 23 9 15 9 15 7 28 7 28 24 29 24 29 7 21 7 21 17 22 17 22 6 6 26 31 26 31 5 5 19 30 19 30 10 11 10 11 12 13 12 13 1 14 1 14 18 19 18 19 20 21 20 21 6 30 6 30 40 44 48 40 44 48 25 26 25 26 27 28 27 28 5 31 5 31 32 36 49 32 36 49 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">3.9794 -177.9065 -177.763 0.351 -43.6239 138.5965 138.1176 -39.6621 -0.6975 178.3127 177.6451 -3.3448 40.357 -145.3921 -137.7821 36.4688 0.3077 -178.1351 178.517 0.0742 -6.5612 168.7345 178.9945 -5.7098 -170.8954 8.6526 3.5025 -176.9494 2.4375 -175.6021 -179.7358 2.2246 176.3193 -4.3284 -1.5757 177.7766 -66.6929 117.9096 3.8111 -173.8187 179.3007 1.6709 69.2306 -112.5848 -1.099 178.8655 -179.1325 0.8319 -179.4907 -0.6356 -1.0481 177.807 -178.8406 0.2919 0.0077 179.1402 0.3781 -178.6251 179.5152 0.512 179.8314 -0.0388 0.4849 -179.3852 -179.5492 1.2309 0.5812 -178.6387 -0.673 179.3616 -179.8945 0.1401 -61.2948 173.1443 60.1502 118.6673 -6.8935 -119.8877 179.9167 0.7522 0.3706 -178.7939 178.0824 -2.7865 -1.0854 178.0456 0.5232 178.0176 179.6433 -2.8624 77.9466 -153.8973 -40.4448 -99.6581 28.4981 141.9506 171.995 -70.6138 48.5419 -60.8548 56.5364 175.6921 54.1837 171.5749 -69.2694 65.3328 -176.3823 -56.0631 -61.1191 57.1657 177.485 179.1585 -62.5567 57.7626 65.7401 -173.6975 -54.8177 -64.2349 56.3274 175.2072 -177.3277 -56.7653 62.1145 168.7052 -71.5647 50.3487 -63.0719 56.6582 178.5715 53.4452 173.1753</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">31</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">32</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">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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 cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</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">39</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">40</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">41</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">42</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">43</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">44</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">45</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">46</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">47</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">48</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">49</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">49</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.06902"
                                 y3="0.19094"
                                 z3="0.915828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.912202"
                                 y3="0.957123"
                                 z3="1.743545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.148054"
                                 y3="1.601593"
                                 z3="1.234848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.376364"
                                 y3="-0.04406"
                                 z3="-0.515665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.142465"
                                 y3="2.256587"
                                 z3="0.006765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.836333"
                                 y3="0.991875"
                                 z3="-1.329685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.988558"
                                 y3="2.246904"
                                 z3="-0.748938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.587126"
                                 y3="1.098851"
                                 z3="3.095827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.543961"
                                 y3="0.504364"
                                 z3="3.633331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.779483"
                                 y3="0.639148"
                                 z3="4.682866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.378228"
                                 y3="-0.249426"
                                 z3="2.81587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.272731"
                                 y3="-0.709534"
                                 z3="3.220072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.068739"
                                 y3="-0.40021"
                                 z3="1.473063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.729027"
                                 y3="-0.974774"
                                 z3="0.832724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.227053"
                                 y3="1.702924"
                                 z3="3.729635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.230616"
                                 y3="-1.306498"
                                 z3="-1.093921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.555582"
                                 y3="-1.512462"
                                 z3="-2.426844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.449326"
                                 y3="-2.499955"
                                 z3="-2.861726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.044453"
                                 y3="-0.462122"
                                 z3="-3.194677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.315881"
                                 y3="-0.648546"
                                 z3="-4.229057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.191775"
                                 y3="0.826208"
                                 z3="-2.665539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.110207"
                                 y3="-2.135867"
                                 z3="-0.483907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.343478"
                                 y3="1.568026"
                                 z3="1.959527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.481629"
                                 y3="2.17493"
                                 z3="1.45665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.408858"
                                 y3="2.130814"
                                 z3="2.01641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.449903"
                                 y3="2.844655"
                                 z3="0.236794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.350212"
                                 y3="3.32034"
                                 z3="-0.130451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.274583"
                                 y3="2.899098"
                                 z3="-0.51014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.38059"
                                 y3="1.038425"
                                 z3="2.904556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a30"
                                 x3="1.680019"
                                 y3="2.010998"
                                 z3="-3.59726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a31"
                                 x3="3.157993"
                                 y3="3.567585"
                                 z3="-1.759091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.010892"
                                 y3="5.015541"
                                 z3="-1.587311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.913922"
                                 y3="5.456103"
                                 z3="-1.138645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.84421"
                                 y3="5.476426"
                                 z3="-2.561783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.1527"
                                 y3="5.231606"
                                 z3="-0.95342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="4.205887"
                                 y3="3.265622"
                                 z3="-2.721163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.930519"
                                 y3="3.707272"
                                 z3="-3.680282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.187095"
                                 y3="3.672399"
                                 z3="-2.430966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.293402"
                                 y3="2.186413"
                                 z3="-2.85503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="1.076916"
                                 y3="3.444472"
                                 z3="-3.365789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.609355"
                                 y3="4.244841"
                                 z3="-3.886576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.062117"
                                 y3="3.41091"
                                 z3="-3.791225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.959557"
                                 y3="3.704082"
                                 z3="-2.311403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="2.384809"
                                 y3="1.633193"
                                 z3="-4.955864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.60525"
                                 y3="1.254858"
                                 z3="-5.633769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.852251"
                                 y3="2.481051"
                                 z3="-5.46247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.114795"
                                 y3="0.825575"
                                 z3="-4.851613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.681142"
                                 y3="2.218909"
                                 z3="-3.008255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.3040"
                                 y3="3.24551"
                                 z3="-2.167704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a44 a47" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                        </bondArray>
                        <formula concise="C22H24BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.05249999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H24BNO/c1-23(2)19-13-7-11-17-15-9-5-6-10-16(15)18-12-8-14-20(24(3)4)22(18)25-21(17)19/h5-14,23-24H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,32,36,11,9,17,24,13,8,16,23,19,26,1,2,4,3,21,28,6,5,30,31,7/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4,24.4/rA:49nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s1;s3;s4;s5s6;s2;s8;s9;s9;s11;s1s11;s13;s8;s4;s16;s17;s17;s19;s6s19;s16;s3;s23;s24;s24;s26;s5s26;s23;s21;s28;s31;s32;s32;s32;s31;s36;s36;s36;s30;s40;s40;s40;s30;s44;s44;s44;s30;s31;/rC:.069,.1909,.9158;.9122,.9571,1.7435;2.1481,1.6016,1.2348;.3764,-.0441,-.5157;2.1425,2.2566,.0068;.8363,.9919,-1.3297;.9886,2.2469,-.7489;.5871,1.0989,3.0958;-.544,.5044,3.6333;-.7795,.6391,4.6829;-1.3782,-.2494,2.8159;-2.2727,-.7095,3.2201;-1.0687,-.4002,1.4731;-1.729,-.9748,.8327;1.2271,1.7029,3.7296;.2306,-1.3065,-1.0939;.5556,-1.5125,-2.4268;.4493,-2.5,-2.8617;1.0445,-.4621,-3.1947;1.3159,-.6485,-4.2291;1.1918,.8262,-2.6655;-.1102,-2.1359,-.4839;3.3435,1.568,1.9595;4.4816,2.1749,1.4567;5.4089,2.1308,2.0164;4.4499,2.8447,.2368;5.3502,3.3203,-.1305;3.2746,2.8991,-.5101;3.3806,1.0384,2.9046;1.68,2.011,-3.5973;3.158,3.5676,-1.7591;3.0109,5.0155,-1.5873;3.9139,5.4561,-1.1386;2.8442,5.4764,-2.5618;2.1527,5.2316,-.9534;4.2059,3.2656,-2.7212;3.9305,3.7073,-3.6803;5.1871,3.6724,-2.431;4.2934,2.1864,-2.855;1.0769,3.4445,-3.3658;1.6094,4.2448,-3.8866;.0621,3.4109,-3.7912;.9596,3.7041,-2.3114;2.3848,1.6332,-4.9559;1.6053,1.2549,-5.6338;2.8523,2.4811,-5.4625;3.1148,.8256,-4.8516;2.6811,2.2189,-3.0083;2.304,3.2455,-2.1677;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.328972 2.332800 1.980882 2.268630 2.926393 2.356230 1.726479 2.106114 2.772944 1.427749 3.221790 4.057654 3.426436 3.703625 1.379374 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3461504 0.2144108 0.1542520</array>
                  </module>
               </module>
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0.26802 0.45512 -0.02898 -0.02622 0.00558 0.01504 0.00391 1.10423 0.88469 0.21620 0.22936 0.20703 0.72487 0.50612 0.53755 0.48663 0.52004 0.40295 0.37459 0.31088 0.03441 0.09302 -0.04049 -0.02899 0.00961 0.00524 0.00760 0.00880 0.00760 0.27347 0.48391 0.06939 0.03520 0.00707 0.00992 0.00689 0.26773 0.48497 0.06869 -0.01742 0.01161 0.00676 0.00597 0.27565 0.49858 0.05302 -0.07368 0.00718 0.00736 0.01420 1.10427 0.88480 0.20847 0.20845 0.22976 0.72722 0.49290 0.48817 0.53367 0.50490 0.35949 0.35013 0.38848 0.09333 -0.01162 0.00466 -0.04403 0.00652 0.01015 0.00768 0.00215 0.01182 0.27091 0.48496 0.10095 0.01036 0.00899 0.00587 0.00906 0.27244 0.49112 0.09566 0.00317 0.00658 0.00944 0.00794 0.27250 0.48467 0.08532 -0.00088 0.00806 0.00900 0.00634 0.28822 0.56787 0.45582 0.03500 0.01079 0.00571 0.00576 0.25911 0.36896 0.05423 0.19988 0.03344 0.01800 0.02076</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.8445 4.9326 5.5582</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.4542</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.2184 -119.8449 -165.4434</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">34.9898 0.0669 -0.8431</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.2838 13.6574 -31.9412 34.9898 0.0669 -0.8431</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-557.5295 -513.3388 453.1735 -104.3367 -81.5223 91.3680 -259.0172 -237.3195 42.9587 -33.8130</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4122.6296 -3834.1549 -6169.2227 -1272.1177 855.5164 -1301.1883 559.2617 1165.8455 1056.8501 -1064.6435 -1691.6654 -1680.0163 81.8233 65.1936 -569.2808</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.141984"
                                 y3="0.231744"
                                 z3="0.89116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.059067"
                                 y3="0.888756"
                                 z3="1.728547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.337639"
                                 y3="1.453312"
                                 z3="1.235814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.401018"
                                 y3="-0.035547"
                                 z3="-0.544421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.394004"
                                 y3="2.117836"
                                 z3="0.007616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.958592"
                                 y3="0.915177"
                                 z3="-1.400881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.329563"
                                 y3="2.160943"
                                 z3="-0.837479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.748179"
                                 y3="1.058951"
                                 z3="3.082809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.440041"
                                 y3="0.588877"
                                 z3="3.617261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.659788"
                                 y3="0.741222"
                                 z3="4.667649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.352268"
                                 y3="-0.055392"
                                 z3="2.790017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.295554"
                                 y3="-0.413322"
                                 z3="3.186663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.059529"
                                 y3="-0.224089"
                                 z3="1.446423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.78273"
                                 y3="-0.706963"
                                 z3="0.799556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.442191"
                                 y3="1.592724"
                                 z3="3.722341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.039218"
                                 y3="-1.267805"
                                 z3="-1.096473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.207042"
                                 y3="-1.498903"
                                 z3="-2.451602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.073068"
                                 y3="-2.458343"
                                 z3="-2.87389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.73555"
                                 y3="-0.504006"
                                 z3="-3.266025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.85098"
                                 y3="-0.705051"
                                 z3="-4.325643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.141225"
                                 y3="0.744013"
                                 z3="-2.774355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.363164"
                                 y3="-2.042878"
                                 z3="-0.453803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.488794"
                                 y3="1.444769"
                                 z3="2.027849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.632785"
                                 y3="2.13139"
                                 z3="1.653124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.511423"
                                 y3="2.109764"
                                 z3="2.285711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.651194"
                                 y3="2.863989"
                                 z3="0.473577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.535493"
                                 y3="3.424178"
                                 z3="0.19931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.532711"
                                 y3="2.846241"
                                 z3="-0.341823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.480547"
                                 y3="0.892732"
                                 z3="2.960382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a30"
                                 x3="1.773894"
                                 y3="1.887056"
                                 z3="-3.760344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a31"
                                 x3="3.457066"
                                 y3="3.625257"
                                 z3="-1.579866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.69104"
                                 y3="4.889118"
                                 z3="-1.386862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.243551"
                                 y3="5.532387"
                                 z3="-0.701788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.571276"
                                 y3="5.368205"
                                 z3="-2.357119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.714167"
                                 y3="4.641749"
                                 z3="-0.979901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="4.761374"
                                 y3="3.87648"
                                 z3="-2.240819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.552475"
                                 y3="4.277109"
                                 z3="-3.23154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.344693"
                                 y3="4.594651"
                                 z3="-1.666961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.293774"
                                 y3="2.932404"
                                 z3="-2.337177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="0.863164"
                                 y3="3.251412"
                                 z3="-3.783401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.355798"
                                 y3="4.068556"
                                 z3="-4.330655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.07648"
                                 y3="3.049968"
                                 z3="-4.314969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.578124"
                                 y3="3.636018"
                                 z3="-2.797447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="2.034894"
                                 y3="1.354368"
                                 z3="-5.279198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.094774"
                                 y3="1.103232"
                                 z3="-5.791886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.517548"
                                 y3="2.131734"
                                 z3="-5.886134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.677182"
                                 y3="0.465272"
                                 z3="-5.332845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.929469"
                                 y3="2.110114"
                                 z3="-3.313566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.937675"
                                 y3="3.013309"
                                 z3="-2.288797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a44 a47" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                        </bondArray>
                        <formula concise="C22H24BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.05249999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H24BNO/c1-23(2)19-13-7-11-17-15-9-5-6-10-16(15)18-12-8-14-20(24(3)4)22(18)25-21(17)19/h5-14,23-24H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,32,36,11,9,17,24,13,8,16,23,19,26,1,2,4,3,21,28,6,5,30,31,7/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4,24.4/rA:49nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s1;s3;s4;s5s6;s2;s8;s9;s9;s11;s1s11;s13;s8;s4;s16;s17;s17;s19;s6s19;s16;s3;s23;s24;s24;s26;s5s26;s23;s21;s28;s31;s32;s32;s32;s31;s36;s36;s36;s30;s40;s40;s40;s30;s44;s44;s44;s30;s31;/rC:.142,.2317,.8912;1.0591,.8888,1.7285;2.3376,1.4533,1.2358;.401,-.0355,-.5444;2.394,2.1178,.0076;.9586,.9152,-1.4009;1.3296,2.1609,-.8375;.7482,1.059,3.0828;-.44,.5889,3.6173;-.6598,.7412,4.6676;-1.3523,-.0554,2.79;-2.2956,-.4133,3.1867;-1.0595,-.2241,1.4464;-1.7827,-.707,.7996;1.4422,1.5927,3.7223;.0392,-1.2678,-1.0965;.207,-1.4989,-2.4516;-.0731,-2.4583,-2.8739;.7356,-.504,-3.266;.851,-.7051,-4.3256;1.1412,.744,-2.7744;-.3632,-2.0429,-.4538;3.4888,1.4448,2.0278;4.6328,2.1314,1.6531;5.5114,2.1098,2.2857;4.6512,2.864,.4736;5.5355,3.4242,.1993;3.5327,2.8462,-.3418;3.4805,.8927,2.9604;1.7739,1.8871,-3.7603;3.4571,3.6253,-1.5799;2.691,4.8891,-1.3869;3.2436,5.5324,-.7018;2.5713,5.3682,-2.3571;1.7142,4.6417,-.9799;4.7614,3.8765,-2.2408;4.5525,4.2771,-3.2315;5.3447,4.5947,-1.667;5.2938,2.9324,-2.3372;.8632,3.2514,-3.7834;1.3558,4.0686,-4.3307;-.0765,3.05,-4.315;.5781,3.636,-2.7974;2.0349,1.3544,-5.2792;1.0948,1.1032,-5.7919;2.5175,2.1317,-5.8861;2.6772,.4653,-5.3328;2.9295,2.1101,-3.3136;2.9377,3.0133,-2.2888;</scalar>
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                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.384208 2.421156 2.018228 2.256886 2.946363 2.357985 2.567903 2.790173 3.632059 2.492784 3.536891 4.395032 3.727535 3.978264 1.366010 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3011122 0.2183890 0.1461888</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">6 6 6 6 6 6 8 6 6 1 6 1 6 1 1 6 6 1 6 1 6 1 6 6 1 6 1 6 1 5 7 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000287560 -0.000793413 -0.002331200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001833788 -0.000386349 0.000391622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002351685 -0.002243774 0.004729958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001301048 0.003281619 0.000232259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005569557 0.002584912 -0.010494202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003783992 -0.019920578 -0.005446572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011028927 0.008980215 0.013015548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000751915 0.000376869 0.000007960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000067862 0.000217460 0.000542358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090200 0.000065517 -0.000035077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000464755 0.000142507 -0.000319557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010047 0.000015975 0.000090787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000280151 0.000184047 0.001005679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000454051 0.000189771 -0.000143225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107212 0.000138898 0.000451807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001663500 -0.003329619 0.001576633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003587887 -0.000461574 0.001152413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000378987 -0.001017931 0.000291887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003301872 -0.004809887 0.006642182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001555296 0.001245264 -0.000059706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024350071 -0.003880866 -0.016287187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000333724 0.000003608 0.000284117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003517105 0.000500879 -0.003397809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001503041 0.003098437 -0.001814291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000237522 0.000349500 -0.000853522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000672021 0.003834839 -0.004415223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000981098 0.000385279 -0.000613531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003950246 -0.023937303 0.040953617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054470 0.000066839 -0.000270002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048769649 -0.004609061 0.031848704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044537751 0.041339411 0.031737946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006497159 0.027578595 0.006125863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004723563 -0.005154647 -0.001390808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000586513 -0.002142818 0.001101752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000168728 -0.002625087 0.001051111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039695087 -0.000925416 -0.014772700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208147 -0.001553218 0.001921906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007795950 0.003353859 0.005465321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003848620 0.006252881 0.002945405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052675825 0.012871258 -0.028175571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000362519 0.000503808 -0.002448070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002417434 0.011139839 0.003581195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015654376 0.005721752 -0.007539953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024575127 -0.010000653 -0.026900959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004259163 -0.001781539 -0.010945867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002154038 0.001622760 -0.000175832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002395984 0.000328805 0.000910035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005579859 -0.032694062 -0.004566086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018607468 -0.014107608 -0.014661114</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052675825</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012512578</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1007.51973778</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT266492.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-01-16T18:38:08.000</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">C C C C C C O C C H C H C H H C C H C H C H C C H C H C H B N C H H H C H H H C H H H C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.609773 0.644870 0.763840 0.724159 -0.770458 -0.517657 -0.032579 -0.426280 -0.451715 0.231335 -0.502613 0.228019 -0.297824 0.226737 0.209331 -0.607364 -0.505455 0.220947 -0.056536 0.177463 0.082441 0.185376 -0.431097 -0.558837 0.255172 -0.300076 0.217024 0.216930 0.226174 0.077206 0.097817 -0.396666 0.238929 0.238003 0.259102 -0.429396 0.259707 0.212436 0.307536 -0.601922 0.114143 0.171688 0.217692 -0.561361 0.108888 0.113639 0.134990 -0.369164 0.045631</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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24.23868 24.24940 24.25961 24.31200 24.33311 24.34816 35.66291 50.14216</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
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                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  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>
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                           <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">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <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">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">C C C C C C O C C H C H C H H C C H C H C H C C H C H C H B N C H H H C H H H C H H H C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.742763 0.562014 0.408706 0.454094 -0.374419 -0.176819 -0.083131 -0.459160 -0.487027 0.229401 -0.499910 0.229410 -0.358978 0.225418 0.197904 -0.590944 -0.574860 0.221403 -0.051166 0.182225 0.054859 0.197571 -0.371580 -0.534690 0.255348 -0.340834 0.195870 0.153081 0.221293 -0.270514 0.184458 -0.399249 0.230126 0.225527 0.253462 -0.449362 0.246323 0.194482 0.257874 -0.668624 0.118065 0.159716 0.155417 -0.605901 0.136076 0.141512 0.144366 0.028109 0.290297</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">84 85 86 87 88 89 90 91 92 93</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">-0.335450 -0.321986 -0.320276 -0.298256 -0.291631 0.006479 0.030094 0.031999 0.034099 0.041587</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.386186 1.210277 1.212177 1.345606 1.175055 1.306899 0.709869 0.792805 1.258576 0.151759</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.003126573737D+03</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.2660 5.3379 7.3376</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.0270</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.2114 -117.2140 -174.6850</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">40.6003 2.9902 3.1571</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.1587 16.1561 -41.3148 40.6003 2.9902 3.1571</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-527.5751 -491.6619 506.6910 -83.3342 -39.6444 94.9476 -277.5492 -255.7404 52.8785 -37.9114</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4215.1912 -3700.4682 -6721.2172 -1107.0878 645.3149 -1249.7030 509.1623 1077.7576 1079.2915 -937.4708 -1809.8764 -1781.5000 24.0587 -5.4407 -597.2160</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">-1007.5197378</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.565E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.184E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.7048937,12.0116804,-30.716574,30.1853438,2.2231695,2.3472583</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C22H24B1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.4652244 2.1000896 2.8868211</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.14198411"
                        y3="0.23174405"
                        z3="0.89116029">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000852 -0.000003467 0.000001900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000490 0.000001686 -0.000008426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003639 0.000005018 -0.000000636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003237 0.000016374 -0.000004610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000021666 -0.000002553 -0.000017271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005626 0.000002676 0.000013142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012616 -0.000010791 0.000006203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002870 0.000000955 0.000000577</array>
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                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 30 31 31 31 32 32 32 36 36 36 40 40 40 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 48 32 36 49 33 34 35 37 38 39 41 42 43 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.405 1.483 1.3999 1.482 1.3999 1.3976 1.3973 1.3958 1.3979 1.3598 1.3962 1.4167 1.3961 1.3851 1.0842 1.0839 1.3898 1.0841 1.3854 1.0838 1.3849 1.0843 1.085 1.3901 1.0847 1.4014 1.6368 1.3859 1.0837 1.0829 1.3887 1.0821 1.3843 1.4647 1.6406 1.6306 1.2589 1.4904 1.4836 1.0709 1.0901 1.0887 1.0868 1.0889 1.0887 1.0881 1.1 1.0982 1.096 1.0999 1.098 1.0981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 21 40 40 44 28 28 28 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 30 30 30 41 41 42 30 30 30 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">4 13 13 3 8 8 5 23 23 6 16 16 7 28 28 7 21 21 6 9 15 15 10 11 11 12 13 13 11 14 14 17 22 22 18 19 19 20 21 21 19 30 30 24 29 29 25 26 26 27 28 28 26 31 31 40 44 48 44 48 48 32 36 49 36 49 49 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">123.1762 118.4311 118.3705 122.8971 119.2415 117.8357 120.5384 121.3297 117.8917 122.7494 119.7321 117.4831 121.9826 120.0598 117.7973 117.3571 124.9178 117.6975 115.104 121.5031 119.2307 119.2481 120.0104 119.3884 120.5912 120.4241 119.6701 119.9001 121.7607 118.7542 119.4777 120.143 119.4787 120.3752 119.8079 119.9945 120.1974 118.6943 122.8117 118.4896 114.6124 123.8891 121.4985 121.5844 118.9857 119.4284 120.128 120.1323 119.7344 119.9483 118.8731 121.1728 121.2149 116.5455 122.1953 112.0039 113.2568 105.3532 110.3316 111.5441 103.9776 111.5983 114.9112 106.3008 111.4653 108.7244 103.1926 108.7397 108.318 108.5094 110.8639 110.7665 109.573 107.396 110.3587 108.825 109.8561 109.4215 110.9065 112.0975 109.2223 115.0595 106.1798 107.6588 106.0973 111.837 110.7297 113.805 106.2433 106.9953 106.8042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 6 19 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 5 26 26 26 21 21 21 44 44 44 48 48 48 21 21 21 40 40 40 48 48 48 28 28 28 36 36 36 49 49 49 28 28 28 32 32 32 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">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 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">3 8 3 8 6 16 6 16 11 14 11 14 5 23 5 23 9 15 9 15 7 28 7 28 24 29 24 29 7 21 7 21 17 22 17 22 6 6 26 31 26 31 5 5 19 30 19 30 10 11 10 11 12 13 12 13 1 14 1 14 18 19 18 19 20 21 20 21 6 30 6 30 40 44 48 40 44 48 25 26 25 26 27 28 27 28 5 31 5 31 32 36 49 32 36 49 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">3.9794 -177.9065 -177.763 0.351 -43.6239 138.5965 138.1176 -39.6621 -0.6975 178.3127 177.6451 -3.3448 40.357 -145.3921 -137.7821 36.4688 0.3077 -178.1351 178.517 0.0742 -6.5612 168.7345 178.9945 -5.7098 -170.8954 8.6526 3.5025 -176.9494 2.4375 -175.6021 -179.7358 2.2246 176.3193 -4.3284 -1.5757 177.7766 -66.6929 117.9096 3.8111 -173.8187 179.3007 1.6709 69.2306 -112.5848 -1.099 178.8655 -179.1325 0.8319 -179.4907 -0.6356 -1.0481 177.807 -178.8406 0.2919 0.0077 179.1402 0.3781 -178.6251 179.5152 0.512 179.8314 -0.0388 0.4849 -179.3852 -179.5492 1.2309 0.5812 -178.6387 -0.673 179.3616 -179.8945 0.1401 -61.2948 173.1443 60.1502 118.6673 -6.8935 -119.8877 179.9167 0.7522 0.3706 -178.7939 178.0824 -2.7865 -1.0854 178.0456 0.5232 178.0176 179.6433 -2.8624 77.9466 -153.8973 -40.4448 -99.6581 28.4981 141.9506 171.995 -70.6138 48.5419 -60.8548 56.5364 175.6921 54.1837 171.5749 -69.2694 65.3328 -176.3823 -56.0631 -61.1191 57.1657 177.485 179.1585 -62.5567 57.7626 65.7401 -173.6975 -54.8177 -64.2349 56.3274 175.2072 -177.3277 -56.7653 62.1145 168.7052 -71.5647 50.3487 -63.0719 56.6582 178.5715 53.4452 173.1753 -64.9114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="141">0.00181 0.00297 0.00312 0.00395 0.00623 0.00843 0.01121 0.01308 0.01502 0.01513 0.01731 0.01803 0.01818 0.01860 0.01949 0.01982 0.02065 0.02203 0.02249 0.02282 0.02328 0.02416 0.02472 0.02525 0.02562 0.02611 0.02719 0.02737 0.02874 0.02888 0.02908 0.03075 0.03296 0.03507 0.03613 0.03763 0.03971 0.04004 0.04109 0.04287 0.04698 0.04762 0.04771 0.04842 0.04874 0.05785 0.07432 0.08138 0.10029 0.10238 0.10255 0.10500 0.11071 0.11164 0.11263 0.11311 0.11534 0.11907 0.12114 0.12197 0.12298 0.12333 0.12513 0.12603 0.13124 0.13705 0.14591 0.14942 0.15426 0.16134 0.16413 0.16593 0.17208 0.17693 0.17962 0.18210 0.18597 0.18662 0.19038 0.19314 0.19463 0.19563 0.19659 0.19845 0.20160 0.20418 0.20997 0.21466 0.21714 0.21779 0.23155 0.24698 0.25616 0.26042 0.27714 0.29697 0.30781 0.31884 0.32320 0.32377 0.32572 0.32652 0.32902 0.33143 0.33356 0.33548 0.33828 0.34871 0.35030 0.35224 0.35300 0.35518 0.35641 0.35815 0.35931 0.36058 0.36106 0.36197 0.36213 0.36310 0.36449 0.36503 0.36600 0.37054 0.37710 0.40048 0.41149 0.41792 0.43135 0.43956 0.46438 0.47009 0.47361 0.47600 0.48101 0.48216 0.50425 0.51352 0.51559 0.54661 1.44439</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 65.90 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">0.00025027 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="275">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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="275">2.65500 2.80256 2.64544 2.80053 2.64538 2.64105 2.64058 2.63770 2.64164 2.56967 2.63841 2.67713 2.63824 2.61744 2.04891 2.04825 2.62636 2.04861 2.61807 2.04809 2.61708 2.04900 2.05043 2.62694 2.04975 2.64822 3.09303 2.61888 2.04792 2.04635 2.62418 2.04494 2.61589 2.76788 3.10020 3.08135 2.37889 2.81651 2.80368 2.02371 2.06005 2.05734 2.05372 2.05769 2.05741 2.05626 2.07861 2.07533 2.07119 2.07848 2.07494 2.07518 2.14983 2.06701 2.06596 2.14496 2.08116 2.05662 2.10379 2.11760 2.05760 2.14238 2.08972 2.05047 2.12900 2.09544 2.05595 2.04827 2.18023 2.05421 2.00894 2.12063 2.08097 2.08127 2.09458 2.08372 2.10471 2.10180 2.08864 2.09265 2.12513 2.07265 2.08528 2.09689 2.08530 2.10094 2.09104 2.09430 2.09784 2.07161 2.14347 2.06803 2.00036 2.16227 2.12055 2.12205 2.07669 2.08442 2.09663 2.09670 2.08976 2.09349 2.07473 2.11486 2.11560 2.03410 2.13271 1.95484 1.97670 1.83876 1.92565 1.94681 1.81475 1.94776 2.00558 1.85530 1.94544 1.89760 1.80105 1.89787 1.89051 1.89385 1.93494 1.93324 1.91241 1.87441 1.92612 1.89935 1.91735 1.90977 1.93568 1.95647 1.90629 2.00817 1.85319 1.87900 1.85175 1.95192 1.93260 1.98627 1.85430 1.86742 1.86409 0.06945 -3.10505 -3.10255 0.00613 -0.76138 2.41897 2.41061 -0.69223 -0.01217 3.11214 3.10049 -0.05838 0.70436 -2.53757 -2.40475 0.63650 0.00537 -3.10904 3.11571 0.00130 -0.11451 2.94497 3.12404 -0.09965 -2.98269 0.15102 0.06113 -3.08835 0.04254 -3.06484 -3.13698 0.03883 3.07735 -0.07554 -0.02750 3.10279 -1.16401 2.05791 0.06652 -3.03371 3.12939 0.02916 1.20830 -1.96498 -0.01918 3.12179 -3.12645 0.01452 -3.13270 -0.01109 -0.01829 3.10332 -3.12136 0.00510 0.00013 3.12659 0.00660 -3.11760 3.13313 0.00894 3.13865 -0.00068 0.00846 -3.13086 -3.13372 0.02148 0.01014 -3.11783 -0.01175 3.13045 -3.13975 0.00244 -1.06980 3.02194 1.04982 2.07114 -0.12031 -2.09243 3.14014 0.01313 0.00647 -3.12054 3.10812 -0.04863 -0.01894 3.10748 0.00913 3.10699 3.13537 -0.04996 1.36042 -2.68601 -0.70589 -1.73936 0.49739 2.47751 3.00188 -1.23244 0.84722 -1.06212 0.98675 3.06640 0.94568 2.99455 -1.20898 1.14027 -3.07845 -0.97848 -1.06673 0.99773 3.09770 3.12691 -1.09182 1.00815 1.14738 -3.03159 -0.95675 -1.12111 0.98310 3.05794 -3.09495 -0.99074 1.08410 2.94446 -1.24904 0.87875 -1.10081 0.98887 3.11666 0.93279 3.02248 -1.13292</array>
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                  </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">0.000059 0.000006 0.001549 0.000250</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">-3.311679e-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="52">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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 30 31 31 31 32 32 32 36 36 36 40 40 40 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 48 32 36 49 33 34 35 37 38 39 41 42 43 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.405 1.483 1.3999 1.482 1.3999 1.3976 1.3973 1.3958 1.3979 1.3598 1.3962 1.4167 1.3961 1.3851 1.0842 1.0839 1.3898 1.0841 1.3854 1.0838 1.3849 1.0843 1.085 1.3901 1.0847 1.4014 1.6368 1.3859 1.0837 1.0829 1.3887 1.0821 1.3843 1.4647 1.6406 1.6306 1.2589 1.4904 1.4836 1.0709 1.0901 1.0887 1.0868 1.0889 1.0887 1.0881 1.1 1.0982 1.096 1.0999 1.098 1.0981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 21 40 40 44 28 28 28 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 30 30 30 41 41 42 30 30 30 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">4 13 13 3 8 8 5 23 23 6 16 16 7 28 28 7 21 21 6 9 15 15 10 11 11 12 13 13 11 14 14 17 22 22 18 19 19 20 21 21 19 30 30 24 29 29 25 26 26 27 28 28 26 31 31 40 44 48 44 48 48 32 36 49 36 49 49 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">123.1762 118.4311 118.3705 122.8971 119.2415 117.8357 120.5384 121.3297 117.8917 122.7494 119.7321 117.4831 121.9826 120.0598 117.7973 117.3571 124.9178 117.6975 115.104 121.5031 119.2307 119.2481 120.0104 119.3884 120.5912 120.4241 119.6701 119.9001 121.7607 118.7542 119.4777 120.143 119.4787 120.3752 119.8079 119.9945 120.1974 118.6943 122.8117 118.4896 114.6124 123.8891 121.4985 121.5844 118.9857 119.4284 120.128 120.1323 119.7344 119.9483 118.8731 121.1728 121.2149 116.5455 122.1953 112.0039 113.2568 105.3532 110.3316 111.5441 103.9776 111.5983 114.9112 106.3008 111.4653 108.7244 103.1926 108.7397 108.318 108.5094 110.8639 110.7665 109.573 107.396 110.3587 108.825 109.8561 109.4215 110.9065 112.0975 109.2223 115.0595 106.1798 107.6588 106.0973 111.837 110.7297 113.805 106.2433 106.9953 106.8042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 6 19 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 5 26 26 26 21 21 21 44 44 44 48 48 48 21 21 21 40 40 40 48 48 48 28 28 28 36 36 36 49 49 49 28 28 28 32 32 32 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">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 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">3 8 3 8 6 16 6 16 11 14 11 14 5 23 5 23 9 15 9 15 7 28 7 28 24 29 24 29 7 21 7 21 17 22 17 22 6 6 26 31 26 31 5 5 19 30 19 30 10 11 10 11 12 13 12 13 1 14 1 14 18 19 18 19 20 21 20 21 6 30 6 30 40 44 48 40 44 48 25 26 25 26 27 28 27 28 5 31 5 31 32 36 49 32 36 49 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">3.9794 -177.9065 -177.763 0.351 -43.6239 138.5965 138.1176 -39.6621 -0.6975 178.3127 177.6451 -3.3448 40.357 -145.3921 -137.7821 36.4688 0.3077 -178.1351 178.517 0.0742 -6.5612 168.7345 178.9945 -5.7098 -170.8954 8.6526 3.5025 -176.9494 2.4375 -175.6021 -179.7358 2.2246 176.3193 -4.3284 -1.5757 177.7766 -66.6929 117.9096 3.8111 -173.8187 179.3007 1.6709 69.2306 -112.5848 -1.099 178.8655 -179.1325 0.8319 -179.4907 -0.6356 -1.0481 177.807 -178.8406 0.2919 0.0077 179.1402 0.3781 -178.6251 179.5152 0.512 179.8314 -0.0388 0.4849 -179.3852 -179.5492 1.2309 0.5812 -178.6387 -0.673 179.3616 -179.8945 0.1401 -61.2948 173.1443 60.1502 118.6673 -6.8935 -119.8877 179.9167 0.7522 0.3706 -178.7939 178.0824 -2.7865 -1.0854 178.0456 0.5232 178.0176 179.6433 -2.8624 77.9466 -153.8973 -40.4448 -99.6581 28.4981 141.9506 171.995 -70.6138 48.5419 -60.8548 56.5364 175.6921 54.1837 171.5749 -69.2694 65.3328 -176.3823 -56.0631 -61.1191 57.1657 177.485 179.1585 -62.5567 57.7626 65.7401 -173.6975 -54.8177 -64.2349 56.3274 175.2072 -177.3277 -56.7653 62.1145 168.7052 -71.5647 50.3487 -63.0719 56.6582 178.5715 53.4452 173.1753</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 1.404964 0.000000 2.536122 1.481977 0.000000 1.483049 2.540423 3.022655 0.000000 3.067505 2.500859 1.397583 2.985599 0.000000 2.527327 3.131153 3.023826 1.395812 2.343216 0.000000 2.849622 2.876824 2.411535 2.402634 1.359808 1.416678 0.000000 2.419725 1.399872 2.468460 3.804634 3.645105 4.490927 4.113520 0.000000 2.810325 2.429917 3.759528 4.291489 4.837258 5.219617 5.044562 1.385091 0.000000 3.894133 3.408013 4.611847 5.375347 5.739043 6.283031 6.023252 2.143605 1.083888 0.000000 2.433289 2.798691 4.278686 3.767344 5.147740 4.883207 5.026240 2.395697 1.389810 2.153979 0.000000 3.409844 3.882653 5.362519 4.619004 6.205244 5.779268 5.996835 3.382704 2.152381 2.490386 1.084080 0.000000 1.399905 2.409661 3.794572 2.476329 4.413804 3.671223 4.075825 2.755314 2.399420 3.386431 1.385424 2.142896 0.000000 2.143382 3.388975 4.672745 2.650627 5.104093 3.871448 4.537746 3.838905 3.379567 4.280232 2.138172 2.459165 1.083801 0.000000 3.399763 2.148853 2.646523 4.684076 3.870513 5.190409 4.596468 1.084236 2.135778 2.457026 3.375576 4.275734 3.839168 4.922534 0.000000 2.491966 3.697510 4.257555 1.397898 4.269261 2.388163 3.672653 4.835578 5.088835 6.144095 4.302439 4.952429 2.960221 2.688673 5.776844 0.000000 3.764761 4.888814 5.181896 2.411716 4.889924 2.737995 4.154506 6.120878 6.450476 7.513540 5.655947 6.263506 4.292313 3.893121 7.014365 1.384899 0.000000 4.632323 5.802347 6.164594 3.394278 5.943983 3.822919 5.239480 6.966209 7.180199 8.213176 6.284136 6.771400 4.962872 4.414123 7.887802 2.142242 1.085041 0.000000 4.263313 5.195209 5.163752 2.781815 4.510128 2.354270 3.654127 6.538401 7.067959 8.151120 6.421518 7.129727 5.050528 4.786635 7.330272 2.403170 1.390117 2.151062 0.000000 5.347457 6.263923 6.148047 3.866309 5.396920 3.345287 4.539851 7.616260 8.150504 9.233278 7.477230 8.149879 6.099026 5.762299 8.390432 3.376861 2.134687 2.456723 1.084681 0.000000 3.833655 4.505977 4.244522 2.475526 3.346074 1.396095 2.407209 5.878779 6.586140 7.656833 6.149699 6.977436 4.857521 4.840215 6.558808 2.842027 2.451028 3.426295 1.401379 2.142550 0.000000 2.690355 3.921718 4.729957 2.149782 5.012627 3.375513 4.548038 4.833638 4.848258 5.836821 3.930750 4.431995 2.720989 2.317487 5.823838 1.084285 2.147614 2.472567 3.388790 4.272596 3.926183 0.000000 3.736927 2.510439 1.397337 4.282787 2.394353 4.294017 3.658591 2.961885 4.323717 4.967319 5.125160 6.184984 4.879588 5.824742 2.661162 5.386930 6.284948 7.207509 6.277195 7.207402 5.391039 5.758460 0.000000 4.935234 3.784347 2.429327 5.237621 2.778493 4.930093 4.137059 4.276013 5.654268 6.247500 6.472665 7.538513 6.163882 7.067082 3.840796 6.341582 7.043791 7.981513 6.806745 7.621883 5.806753 6.842746 1.385851 0.000000 5.856842 4.650243 3.406775 6.223202 3.861098 5.978818 5.219663 4.942475 6.285383 6.755026 7.214740 8.253881 7.023437 7.959099 4.346250 7.265821 7.975027 8.869928 7.775765 8.564631 6.824088 7.698061 2.144700 1.082884 0.000000 5.237944 4.287175 2.814880 5.244771 2.422554 4.576765 3.639557 5.029888 6.401528 7.092454 7.066133 8.146097 6.564679 7.365686 4.740072 6.388043 6.880551 7.864566 6.376541 7.086055 5.230989 7.076805 2.404396 1.388658 2.143053 0.000000 6.305572 5.367059 3.896784 6.235838 3.407673 5.459280 4.512266 6.068545 7.445021 8.096037 8.140051 9.218242 7.639336 8.425142 5.702727 7.341853 7.723759 8.689337 7.104832 7.711705 5.944373 8.069042 3.383873 2.144705 2.466036 1.082137 0.000000 4.455656 3.773207 2.420204 4.260663 1.396186 3.387728 2.359909 4.761946 6.045892 6.863160 6.487752 7.552724 5.806326 6.494761 4.739094 5.449712 5.864427 6.895768 5.253496 5.972785 4.006966 6.252509 2.753434 2.387675 3.370702 1.384267 2.153596 0.000000 3.983037 2.716799 2.143507 4.756979 3.376430 5.037994 4.545200 2.740155 3.986832 4.481081 4.927886 5.926240 4.914432 5.910184 2.285928 5.741841 6.762050 7.608982 6.946512 7.909089 6.195301 5.920185 1.083712 2.137954 2.461870 3.382376 4.272534 3.837119 0.000000 5.199970 5.624545 5.046537 3.990408 3.825614 2.678868 2.969105 6.968974 7.811264 8.846854 7.513537 8.373354 6.292507 6.338075 7.495815 4.478668 3.953802 4.804120 2.653241 2.808977 1.636763 5.562789 6.053072 6.126875 7.111505 5.211463 5.673733 3.962292 7.004963 0.000000 5.348987 4.917766 3.728070 4.879863 2.433622 3.690385 2.687307 5.971978 7.170577 8.018577 7.468115 8.492499 6.661495 7.203140 6.025306 5.988105 6.130219 7.151680 5.224997 5.751742 3.884777 6.927476 4.215582 3.750490 4.632470 2.494413 2.743312 1.464697 5.299159 3.257130 0.000000 5.777387 5.326538 4.336828 5.496020 3.116537 4.335180 3.098125 6.198616 7.303218 8.067849 7.631700 8.596460 6.945441 7.490739 6.207237 6.710007 6.936190 7.989789 6.036637 6.581564 4.637776 7.632257 4.915303 4.540590 5.400663 3.377067 3.571121 2.444149 5.957596 3.935347 1.490433 0.000000 6.344606 5.678187 4.605848 6.253531 3.589449 5.198885 3.879227 6.368806 7.527373 8.186707 8.033526 9.008507 7.501222 8.151504 6.191831 7.527692 7.856289 8.920188 7.021640 7.600154 5.625286 8.393721 4.921350 4.363756 5.077671 3.237791 3.241840 2.725541 5.915578 4.980270 2.110392 1.090132 0.000000 6.544922 6.248592 5.318847 6.098888 4.023468 4.831625 3.760011 7.175386 8.222118 9.010888 8.444088 9.372598 7.676159 8.113546 7.244924 7.213679 7.263311 8.277346 6.219233 6.612029 4.858218 8.194980 5.955093 5.550572 6.388879 4.313931 4.370487 3.368394 7.009454 3.837089 2.103952 1.088700 1.794166 0.000000 5.041901 4.674377 3.932459 4.877612 2.794191 3.825632 2.514478 5.502289 6.496174 7.262547 6.758583 7.680615 6.103836 6.633511 5.610847 6.143441 6.491913 7.562586 5.715142 6.366109 4.329050 7.019710 4.734611 4.664017 5.611980 3.728157 4.180377 2.634027 5.718484 3.914430 2.104973 1.086780 1.791536 1.777387 0.000000 6.665745 6.195921 4.881927 6.098724 3.708468 4.892440 4.085310 7.237763 8.495891 9.324472 8.839998 9.882317 8.018312 8.548516 7.196652 7.076154 7.048483 7.993910 6.037132 6.374017 4.816897 8.030761 5.074860 4.269036 4.916638 2.899177 2.599629 2.485396 6.131539 3.897666 1.483642 2.457837 2.722945 2.652414 3.385414 0.000000 7.267329 6.948906 5.730321 6.561571 4.451246 5.250704 4.538375 8.043644 9.243071 10.102840 9.481335 10.492329 8.581300 9.012521 8.076897 7.461506 7.270035 8.178623 6.117938 6.302384 4.932384 8.474761 6.067515 5.335776 6.004750 3.966680 3.669408 3.381977 7.137432 3.703039 2.086351 2.691158 3.112659 2.424922 3.641268 1.088885 0.000000 7.255833 6.605280 5.228430 6.865767 4.200641 5.731249 4.767834 7.495960 8.799567 9.540964 9.291762 10.344604 8.598108 9.219055 7.299703 7.927289 8.008902 8.975162 7.056735 7.439683 5.807140 8.837883 5.197859 4.194930 4.671839 2.838668 2.211194 2.845383 6.212210 4.946102 2.123781 2.684593 2.495136 2.960835 3.695266 1.088735 1.782232 0.000000 6.652568 6.216056 4.867516 5.996814 3.817099 4.872336 4.308041 7.317685 8.592095 9.450596 8.909822 9.965169 8.040120 8.553420 7.303917 6.840428 6.747178 7.625694 5.783518 6.076470 4.714217 7.765403 4.952218 4.123231 4.700553 2.884082 2.595003 2.662744 5.959211 3.937983 2.104059 3.392058 3.692943 3.653152 4.192571 1.088124 1.776976 1.793000 0.000000 5.611597 6.000175 5.531705 4.637745 4.242674 3.338189 3.175706 7.208672 7.972280 8.946546 7.684591 8.484667 6.567109 6.608554 7.708611 5.321823 4.976915 5.857052 3.793038 3.993467 2.717084 6.373353 6.627859 6.709717 7.729411 5.711491 6.141865 4.374369 7.608724 1.640557 3.423982 3.430250 4.512807 3.071276 3.242970 4.238668 3.868800 5.134950 4.671577 0.000000 6.592558 6.849314 6.228088 5.664878 4.868652 4.322632 3.980195 8.024112 8.860168 9.803225 8.662825 9.483126 7.591787 7.679518 8.425435 6.377309 5.987243 6.838438 4.735660 4.800228 3.677050 7.438712 7.201701 7.092029 8.054960 5.949055 6.197230 4.705718 8.231624 2.293251 3.489797 3.334983 4.344547 2.657314 3.418264 4.000282 3.386781 4.825279 4.557680 1.099954 0.000000 5.924010 6.518005 6.260070 4.895451 5.065265 3.757741 3.854901 7.705280 8.313208 9.292900 7.858227 8.555300 6.699215 6.571468 8.308326 5.386582 4.923895 5.693699 3.793469 3.867875 3.028816 6.397490 7.451120 7.657618 8.699289 6.731692 7.212004 5.371560 8.380743 2.254741 4.505297 4.428935 5.499099 4.027160 4.106442 5.328233 4.909880 6.227930 5.724082 1.098215 1.757609 0.000000 5.038365 5.316331 4.911954 4.311367 3.670242 3.081904 2.565537 6.422430 7.174274 8.101847 6.969411 7.775908 5.965968 6.113391 6.886893 5.218354 5.159915 6.129530 4.169431 4.610283 2.946407 6.215188 6.046243 6.205785 7.246060 5.280675 5.796632 3.922170 7.007301 2.327210 3.125848 2.832741 3.884907 2.677128 2.367606 4.226966 4.049061 4.991708 4.790018 1.096027 1.772736 1.753521 0.000000 6.551085 7.090664 6.522793 5.198032 5.353713 4.048784 4.569127 8.465581 9.265974 10.323615 8.864114 9.672037 7.569740 7.468238 9.024180 5.324820 4.413332 4.976523 3.032279 2.559712 2.728629 6.369961 7.450834 7.443782 8.359708 6.497569 6.822930 5.370922 8.378168 1.630581 4.567775 5.298610 6.314220 4.993709 5.421595 4.798593 4.367326 5.873879 4.665403 2.684983 2.954271 2.874490 3.672491 0.000000 6.806644 7.523575 7.145336 5.414241 6.029232 4.397138 5.071491 8.881570 9.547369 10.611852 8.998860 9.716409 7.667850 7.416464 9.533143 5.364971 4.326277 4.750092 3.015332 2.340767 3.039191 6.365432 8.185122 8.306792 9.261072 7.416496 7.810327 6.219710 9.074052 2.280952 5.448132 6.023723 7.081225 5.671655 6.004994 5.809039 5.346453 6.875087 5.736940 2.949972 3.316094 2.709779 3.955831 1.099883 0.000000 7.428660 7.852104 7.156450 6.140905 5.895061 4.901821 5.186625 9.204535 10.071855 11.109065 9.748569 10.581064 8.491866 8.440915 9.683477 6.374939 5.505995 6.070726 4.121604 3.641419 3.674671 7.432100 8.002897 7.830367 8.703035 6.747931 6.914553 5.681589 8.984617 2.265363 4.653735 5.279841 6.242513 4.788692 5.569266 4.622469 3.973718 5.644478 4.576418 2.900371 2.742345 3.168705 3.945152 1.098009 1.758120 0.000000 6.724582 7.256783 6.651225 5.325481 5.597471 4.314662 4.989959 8.654290 9.478226 10.546156 9.082315 9.903638 7.771532 7.672763 9.208298 5.282922 4.273305 4.707214 2.996861 2.391469 2.997120 6.272127 7.469802 7.443393 8.293351 6.585219 6.894188 5.595645 8.343006 2.304378 4.967754 5.928018 6.887897 5.736280 6.108886 5.053793 4.739442 6.132381 4.680526 3.667971 3.966623 3.911442 4.570330 1.098137 1.766840 1.763153 0.000000 5.383128 5.514800 4.634491 4.320312 3.364080 2.995095 2.948439 6.839341 7.855198 8.857563 7.763789 8.713298 6.634614 6.859920 7.209971 4.967835 4.602129 5.484463 3.413087 3.642741 2.314043 6.022211 5.411677 5.250691 6.165906 4.227898 4.567104 3.120423 6.414681 1.258856 2.362146 3.389971 4.316479 3.414418 3.651319 2.761651 2.708643 3.836345 2.686901 2.406849 2.710425 3.304824 2.850190 2.288039 3.243760 2.605427 2.616609 0.000000 5.066075 4.917514 3.900835 4.332782 2.524077 3.017834 2.327848 6.121074 7.222767 8.154524 7.322219 8.313191 6.356906 6.757260 6.355180 5.305716 5.276639 6.272630 4.263313 4.725382 2.934741 6.310925 4.625741 4.380631 5.326039 3.254098 3.620518 2.042715 5.687305 2.188215 1.070901 2.095942 2.992977 2.384208 2.421156 2.018228 2.256886 2.946363 2.357985 2.567903 2.790173 3.632059 2.492784 3.536891 4.395032 3.727535 3.978264 1.366010 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3011122 0.2183890 0.1461888</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">-1007.51973778</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=1111111111111111111111111111111111111111111111111</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   150 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  0 Test12= 5.46D-14 1.00D-09 XBig12= 1.70D+02 3.95D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    48 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  1 Test12= 5.46D-14 1.00D-09 XBig12= 1.39D+01 4.07D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  2 Test12= 5.46D-14 1.00D-09 XBig12= 4.59D-01 8.41D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  3 Test12= 5.46D-14 1.00D-09 XBig12= 5.05D-03 7.13D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  4 Test12= 5.46D-14 1.00D-09 XBig12= 4.38D-05 4.68D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  5 Test12= 5.46D-14 1.00D-09 XBig12= 3.43D-07 3.85D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">145 vectors produced by pass  6 Test12= 5.46D-14 1.00D-09 XBig12= 2.51D-09 2.62D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">66 vectors produced by pass  7 Test12= 5.46D-14 1.00D-09 XBig12= 1.61D-11 2.08D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 5.46D-14 1.00D-09 XBig12= 1.02D-13 1.82D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 5.46D-14 1.00D-09 XBig12= 6.58D-16 1.45D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1099 with   150 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      331.92 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">84 85 86 87 88 89 90 91 92 93</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">-0.335450 -0.321986 -0.320276 -0.298256 -0.291631 0.006479 0.030094 0.031999 0.034099 0.041587</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.386186 1.210277 1.212177 1.345606 1.175055 1.306899 0.709868 0.792806 1.258576 0.151759</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.003126573748D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT207072.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-01-16T19:07:20.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-10.34798 -10.33408 -10.32335 -10.32301 -10.31313 -10.31269 -10.31197 -10.30961 -10.29753 -10.29457 -10.29392 -10.29255 -10.29232 -10.27673 -10.27171 -10.26502 -10.24995 -10.21094 -10.20477 -6.75427 -1.19407 -1.13158 -0.99579 -0.97844 -0.94597 -0.90480 -0.88552 -0.87816 -0.86433 -0.84835 -0.82803 -0.81538 -0.80543 -0.76267 -0.75127 -0.73931 -0.72560 -0.71457 -0.69825 -0.69234 -0.67507 -0.66538 -0.63844 -0.62685 -0.61360 -0.60614 -0.58516 -0.58139 -0.56938 -0.55837 -0.54928 -0.54522 -0.53874 -0.53307 -0.53016 -0.52604 -0.51719 -0.50847 -0.50422 -0.50133 -0.48451 -0.48213 -0.47859 -0.46958 -0.46451 -0.45745 -0.45023 -0.44339 -0.43934 -0.42850 -0.42244 -0.41907 -0.41265 -0.39835 -0.37785 -0.35637 -0.34899 -0.33999 -0.33545 -0.32199 -0.32028 -0.29826 -0.29163</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="620">0.00648 0.03009 0.03200 0.03410 0.04159 0.04618 0.05061 0.05562 0.05622 0.06267 0.06499 0.06629 0.06793 0.07348 0.07453 0.07629 0.08056 0.08242 0.08824 0.09081 0.09489 0.09570 0.09908 0.09980 0.10400 0.11100 0.11733 0.12091 0.12750 0.12935 0.13215 0.13531 0.13678 0.14169 0.14252 0.14646 0.15124 0.15257 0.15607 0.16071 0.16386 0.16439 0.16792 0.16896 0.17088 0.17420 0.17434 0.17688 0.18014 0.18113 0.18392 0.18477 0.18508 0.18980 0.19092 0.19304 0.19612 0.19746 0.19797 0.20088 0.20180 0.20346 0.20571 0.20978 0.21318 0.21568 0.21717 0.22025 0.22285 0.22501 0.22814 0.22972 0.23202 0.23546 0.23710 0.23957 0.24253 0.24472 0.24710 0.24826 0.25008 0.25393 0.25596 0.25618 0.25857 0.25972 0.26535 0.26676 0.27042 0.27512 0.27637 0.27920 0.28094 0.28544 0.28666 0.28948 0.29187 0.29282 0.29902 0.30210 0.30245 0.30330 0.30723 0.31042 0.31248 0.31337 0.31640 0.32125 0.32444 0.32621 0.32805 0.32871 0.33376 0.33608 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                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  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">11  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">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  C  1S</scalar>
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                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">C C C C C C O C C H C H C H H C C H C H C H C C H C H C H B N C H H H C H H H C H H H C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">0.742763 0.562014 0.408706 0.454094 -0.374419 -0.176819 -0.083131 -0.459160 -0.487027 0.229401 -0.499910 0.229410 -0.358978 0.225418 0.197904 -0.590944 -0.574860 0.221403 -0.051165 0.182225 0.054859 0.197571 -0.371580 -0.534690 0.255348 -0.340834 0.195870 0.153081 0.221293 -0.270514 0.184458 -0.399249 0.230126 0.225527 0.253462 -0.449362 0.246323 0.194482 0.257874 -0.668624 0.118065 0.159716 0.155417 -0.605901 0.136076 0.141512 0.144366 0.028109 0.290297</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 11 13 16 17 19 21 23 24 26 28 30 31 32 36 40 44</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C C C C O 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="25">0.742763 0.562014 0.408706 0.454094 -0.374419 -0.176819 -0.083131 -0.261256 -0.257627 -0.270500 -0.133560 -0.393373 -0.353457 0.131060 0.054859 -0.150286 -0.279342 -0.144964 0.153081 -0.242405 0.474755 0.309865 0.249317 -0.235427 -0.183948</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">316.008 73.881 286.331 -16.025 -10.262 393.429</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">308.361 51.947 282.360 -6.724 -4.846 351.146</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">-4.5250 -0.0004 -0.0002 0.0004 5.1541 7.1538 28.7073 58.4194 85.0569</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">28.2043 58.4138 85.0501 94.5979 106.0606 130.3658 138.7984 153.7643 159.8202 184.3713 193.0099 231.4021 234.9994 253.0512 262.4281 275.5808 279.6113 294.6234 315.3888 320.3865 333.4203 346.4208 350.5005 362.8370 382.3945 410.3905 462.8647 468.3646 490.7869 508.5399 520.1396 556.4066 576.9279 588.5777 602.9701 605.3850 620.8034 642.8449 647.4295 662.9036 709.0504 743.6496 763.8319 773.8754 778.9056 781.1748 789.2026 808.7841 815.7764 818.4250 824.7623 848.2258 863.4494 891.7630 899.8758 906.3085 939.1475 944.3404 961.2365 979.6822 989.7381 1009.6278 1010.9502 1020.5303 1025.3804 1043.1859 1046.5247 1074.5483 1080.2219 1094.7193 1110.5528 1122.5867 1125.5517 1157.3441 1183.8262 1188.5077 1190.6924 1193.7082 1195.7051 1209.2413 1240.9339 1252.1734 1261.1858 1275.2034 1292.0045 1295.4550 1305.9153 1311.0731 1312.7731 1314.9359 1326.8783 1344.8474 1354.3483 1429.6722 1442.7601 1448.3660 1472.6353 1477.3163 1478.8466 1481.3499 1485.1514 1490.0585 1492.0617 1498.1521 1502.0739 1512.2574 1513.0671 1515.2269 1526.5663 1549.6317 1574.4862 1630.2564 1645.4904 1658.7921 1665.6635 1676.7724 1685.3677 2166.5595 2679.7788 2989.8142 2993.2325 3049.8679 3053.2984 3061.7358 3079.9707 3083.5960 3087.1514 3179.3597 3181.3724 3183.6525 3188.6090 3192.1238 3195.2515 3197.2546 3203.1007 3203.2432 3205.5288 3207.9747 3216.7748 3217.8386 3232.1046</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">3.6416 4.1757 3.8860 3.8172 3.6919 2.6952 3.9160 2.6783 3.5124 3.3741 3.5916 3.4200 1.1983 2.2435 1.3576 1.0826 2.7937 1.9915 2.3803 2.4749 3.1191 4.2048 3.8236 3.0257 4.6001 4.0560 3.1424 3.8627 4.0728 3.4567 4.4441 3.3192 4.3779 4.2486 3.6915 4.1360 5.7709 4.6158 5.1621 4.6232 4.6611 2.3304 2.7610 1.6916 1.3304 2.0993 1.7782 1.6792 2.9294 1.5132 2.8140 3.7683 4.0909 5.1550 1.7120 1.5390 1.4261 1.4407 3.1394 2.1093 1.3836 1.3429 1.3372 1.3162 2.4507 2.0285 2.5660 1.5739 1.9965 2.5057 2.6975 2.0997 2.1264 1.7784 1.5239 1.9235 1.5547 1.1675 1.6437 1.2979 1.4960 1.7983 1.7022 2.7488 3.5887 1.6109 1.3246 5.0619 2.2369 1.2972 4.3858 2.9720 3.6702 1.2372 2.4386 1.1657 1.1009 1.1388 1.1261 1.2580 1.1830 1.1291 1.3886 1.7463 1.3040 2.0217 1.1555 1.4132 1.6440 2.6900 1.4130 5.5472 6.5095 7.3397 7.4492 6.3592 5.7694 1.0603 1.0910 1.0378 1.0398 1.0975 1.0967 1.0994 1.0820 1.0449 1.0330 1.0860 1.1075 1.1068 1.0860 1.1077 1.0906 1.0902 1.0894 1.1060 1.0963 1.0940 1.0975 1.0945 1.0962</array>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.05249999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H24BNO/c1-23(2)19-13-7-11-17-15-9-5-6-10-16(15)18-12-8-14-20(24(3)4)22(18)25-21(17)19/h5-14,23-24H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,32,36,11,9,17,24,13,8,16,23,19,26,1,2,4,3,21,28,6,5,30,31,7/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4,24.4/rA:49nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s1;s3;s4;s5s6;s2;s8;s9;s9;s11;s1s11;s13;s8;s4;s16;s17;s17;s19;s6s19;s16;s3;s23;s24;s24;s26;s5s26;s23;s21;s28;s31;s32;s32;s32;s31;s36;s36;s36;s30;s40;s40;s40;s30;s44;s44;s44;s30;s31;/rC:.142,.2317,.8912;1.0591,.8888,1.7285;2.3376,1.4533,1.2358;.401,-.0355,-.5444;2.394,2.1178,.0076;.9586,.9152,-1.4009;1.3296,2.1609,-.8375;.7482,1.059,3.0828;-.44,.5889,3.6173;-.6598,.7412,4.6676;-1.3523,-.0554,2.79;-2.2956,-.4133,3.1867;-1.0595,-.2241,1.4464;-1.7827,-.707,.7996;1.4422,1.5927,3.7223;.0392,-1.2678,-1.0965;.207,-1.4989,-2.4516;-.0731,-2.4583,-2.8739;.7356,-.504,-3.266;.851,-.7051,-4.3256;1.1412,.744,-2.7744;-.3632,-2.0429,-.4538;3.4888,1.4448,2.0278;4.6328,2.1314,1.6531;5.5114,2.1098,2.2857;4.6512,2.864,.4736;5.5355,3.4242,.1993;3.5327,2.8462,-.3418;3.4805,.8927,2.9604;1.7739,1.8871,-3.7603;3.4571,3.6253,-1.5799;2.691,4.8891,-1.3869;3.2436,5.5324,-.7018;2.5713,5.3682,-2.3571;1.7142,4.6417,-.9799;4.7614,3.8765,-2.2408;4.5525,4.2771,-3.2315;5.3447,4.5947,-1.667;5.2938,2.9324,-2.3372;.8632,3.2514,-3.7834;1.3558,4.0686,-4.3307;-.0765,3.05,-4.315;.5781,3.636,-2.7974;2.0349,1.3544,-5.2792;1.0948,1.1032,-5.7919;2.5175,2.1317,-5.8861;2.6772,.4653,-5.3328;2.9295,2.1101,-3.3136;2.9377,3.0133,-2.2888;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
