<?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-IRENE4395</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">ph_dibenzofuran_hydride</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Feb-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="-1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.8353"
                        y3="-1.20728"
                        z3="0.02113"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.96805"
                        y3="-1.74035"
                        z3="-0.6000"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.16557"
                        y3="-0.05251"
                        z3="0.72478"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.0622"
                        y3="-0.83427"
                        z3="-0.28672"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.46852"
                        y3="0.15314"
                        z3="0.50228"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.41529"
                        y3="-0.69956"
                        z3="-0.58886"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.14571"
                        y3="1.25843"
                        z3="0.96951"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.11031"
                        y3="0.40707"
                        z3="-0.10658"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-4.92471"
                        y3="-1.43711"
                        z3="-1.19742"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.48945"
                        y3="1.39656"
                        z3="0.6640"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-6.16232"
                        y3="0.51754"
                        z3="-0.33865"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-5.06229"
                        y3="2.24938"
                        z3="1.00568"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.81947"
                        y3="-2.90148"
                        z3="-1.36178"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.66358"
                        y3="-3.36002"
                        z3="-1.86387"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.5435"
                        y3="-3.43503"
                        z3="-1.4595"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.38831"
                        y3="-4.33401"
                        z3="-2.04673"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.5606"
                        y3="-2.83176"
                        z3="-0.83267"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.46785"
                        y3="-1.67343"
                        z3="-0.05498"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.54002"
                        y3="-3.28167"
                        z3="-0.96613"/>
                  <atom elementType="B"
                        id="a20"
                        x3="1.67805"
                        y3="-0.86108"
                        z3="0.68474"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-2.32537"
                        y3="2.23731"
                        z3="1.70318"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.55432"
                        y3="3.11688"
                        z3="0.75739"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.27191"
                        y3="3.68182"
                        z3="0.16524"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.91972"
                        y3="3.77885"
                        z3="1.3433"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.93202"
                        y3="2.48338"
                        z3="0.12615"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.06962"
                        y3="3.0254"
                        z3="2.7241"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.34796"
                        y3="3.60109"
                        z3="3.30019"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.75564"
                        y3="3.70057"
                        z3="2.21718"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.61427"
                        y3="2.34026"
                        z3="3.3702"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.45709"
                        y3="-0.91228"
                        z3="1.89668"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.11034"
                        y3="-1.57105"
                        z3="0.38561"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.96775"
                        y3="-1.17136"
                        z3="-0.64804"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.52602"
                        y3="-2.67981"
                        z3="1.13819"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.16185"
                        y3="-1.83513"
                        z3="-0.92217"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.69815"
                        y3="-0.31161"
                        z3="-1.25604"/>
                  <atom elementType="C"
                        id="a36"
                        x3="4.71425"
                        y3="-3.35543"
                        z3="0.8771"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.89326"
                        y3="-3.02122"
                        z3="1.9541"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.54195"
                        y3="-2.93462"
                        z3="-0.16024"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.79903"
                        y3="-1.49144"
                        z3="-1.73191"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.99884"
                        y3="-4.20935"
                        z3="1.48511"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.47189"
                        y3="-3.45416"
                        z3="-0.36791"/>
                  <atom elementType="C"
                        id="a42"
                        x3="1.65914"
                        y3="0.71002"
                        z3="0.23539"/>
                  <atom elementType="C"
                        id="a43"
                        x3="1.31176"
                        y3="1.13304"
                        z3="-1.05705"/>
                  <atom elementType="C"
                        id="a44"
                        x3="2.03226"
                        y3="1.72423"
                        z3="1.13006"/>
                  <atom elementType="C"
                        id="a45"
                        x3="1.34074"
                        y3="2.47274"
                        z3="-1.43953"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.00993"
                        y3="0.38793"
                        z3="-1.78981"/>
                  <atom elementType="C"
                        id="a47"
                        x3="2.06776"
                        y3="3.06844"
                        z3="0.76584"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.31599"
                        y3="1.44407"
                        z3="2.14165"/>
                  <atom elementType="C"
                        id="a49"
                        x3="1.72152"
                        y3="3.45258"
                        z3="-0.52691"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.07322"
                        y3="2.75241"
                        z3="-2.4545"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.37737"
                        y3="3.81837"
                        z3="1.48867"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.75659"
                        y3="4.49669"
                        z3="-0.82124"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
               </bondArray>
               <formula concise="C26H23BNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">353.0952999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H23BNO/c1-28(2)24-18-10-16-22-21-15-9-17-23(25(21)29-26(22)24)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18,27H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,38,49,34,36,45,47,15,8,32,33,43,44,13,6,17,10,31,42,2,4,18,7,1,5,20,21,3/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.4/rA:52nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s20;s42;s42;s43;s43;s44;s44;s45s47;s45;s47;s49;/rC:-.8353,-1.2073,.0211;-1.9681,-1.7404,-.6;-1.1656,-.0525,.7248;-3.0622,-.8343,-.2867;-2.4685,.1531,.5023;-4.4153,-.6996,-.5889;-3.1457,1.2584,.9695;-5.1103,.4071,-.1066;-4.9247,-1.4371,-1.1974;-4.4894,1.3966,.664;-6.1623,.5175,-.3387;-5.0623,2.2494,1.0057;-1.8195,-2.9015,-1.3618;-2.6636,-3.36,-1.8639;-.5435,-3.435,-1.4595;-.3883,-4.334,-2.0467;.5606,-2.8318,-.8327;.4678,-1.6734,-.055;1.54,-3.2817,-.9661;1.6781,-.8611,.6847;-2.3254,2.2373,1.7032;-1.5543,3.1169,.7574;-2.2719,3.6818,.1652;-.9197,3.7788,1.3433;-.932,2.4834,.1262;-3.0696,3.0254,2.7241;-2.348,3.6011,3.3002;-3.7556,3.7006,2.2172;-3.6143,2.3403,3.3702;1.4571,-.9123,1.8967;3.1103,-1.5711,.3856;3.9678,-1.1714,-.648;3.526,-2.6798,1.1382;5.1619,-1.8351,-.9222;3.6982,-.3116,-1.256;4.7142,-3.3554,.8771;2.8933,-3.0212,1.9541;5.5419,-2.9346,-.1602;5.799,-1.4914,-1.7319;4.9988,-4.2093,1.4851;6.4719,-3.4542,-.3679;1.6591,.71,.2354;1.3118,1.133,-1.0571;2.0323,1.7242,1.1301;1.3407,2.4727,-1.4395;1.0099,.3879,-1.7898;2.0678,3.0684,.7658;2.316,1.4441,2.1416;1.7215,3.4526,-.5269;1.0732,2.7524,-2.4545;2.3774,3.8184,1.4887;1.7566,4.4967,-.8212;</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=ph_dibenzofuran_hydride.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=ph_dibenzofuran_hydride.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">ph_dibenzofuran_hydride</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 22 22 22 26 26 26 31 31 32 32 33 33 34 34 36 36 38 42 42 43 43 44 44 45 45 47 47 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 42 22 26 23 24 25 27 28 29 32 33 34 35 36 37 38 39 38 40 41 43 44 45 46 47 48 49 50 49 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.3975 1.392 1.3861 1.4547 1.3966 1.3377 1.3964 1.3929 1.3779 1.3929 1.0834 1.3849 1.4729 1.3994 1.083 1.0827 1.0839 1.3865 1.0849 1.4057 1.3983 1.086 1.6345 1.233 1.6263 1.6342 1.5042 1.4891 1.0885 1.0882 1.0895 1.0882 1.0879 1.0879 1.4012 1.403 1.3934 1.087 1.3916 1.0875 1.3906 1.0862 1.3922 1.0862 1.0853 1.4036 1.403 1.3935 1.0878 1.3931 1.0873 1.3921 1.0862 1.3924 1.0866 1.0854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">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 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 20 20 43 42 42 45 42 42 47 43 43 49 44 44 49 45 45 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 42 42 42 43 43 43 44 44 44 45 45 45 47 47 47 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 42 31 42 42 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 43 44 44 45 46 46 47 48 48 49 50 50 49 51 51 47 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">110.4129 127.5426 121.9919 106.0419 118.2488 135.6671 105.9347 104.0241 138.0841 117.8502 113.5394 123.0671 123.3572 119.1051 120.8465 120.0463 118.8201 115.3589 125.7313 122.0747 119.442 118.4807 118.7776 121.4867 119.7356 121.434 117.1472 121.4157 119.2519 121.7545 118.9876 123.4659 118.4092 118.1221 111.8083 120.2714 127.9013 106.9488 110.6008 110.1691 108.6927 107.9459 112.2904 111.1561 114.5115 112.1984 107.9156 108.4264 108.4856 111.2009 111.2946 109.4243 108.1498 108.9164 108.9116 109.6677 110.5357 110.6035 123.3715 120.4804 116.0924 122.2513 119.1087 118.6393 122.4127 118.5644 119.0228 120.2032 119.9108 119.8858 120.0452 120.0251 119.9293 118.9942 120.5211 120.4841 123.0799 121.1023 115.7955 122.5025 118.8505 118.647 122.5189 118.4514 119.025 120.1601 119.9245 119.9136 120.1725 119.9513 119.8724 118.8492 120.5413 120.6071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="138">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 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 30 30 42 42 18 18 30 30 31 31 7 7 7 26 26 26 7 7 7 22 22 22 20 20 33 33 20 20 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 20 20 44 44 20 20 43 43 42 42 46 46 42 42 48 48 43 43 50 50 44 44 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 42 42 42 42 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 47 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 31 31 31 31 31 31 42 42 42 42 42 42 22 22 22 22 22 22 26 26 26 26 26 26 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 43 43 43 43 44 44 44 44 45 45 45 45 47 47 47 47 49 49 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 42 30 31 42 32 33 32 33 32 33 43 44 43 44 43 44 23 24 25 23 24 25 27 28 29 27 28 29 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 45 46 45 46 47 48 47 48 49 50 49 50 49 51 49 51 47 52 47 52 45 52 45 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">1.545 179.5473 -175.8325 2.1698 -2.211 175.3374 -1.8244 176.7105 -178.9262 -0.3913 -0.2933 177.1582 -177.7748 -0.3234 179.8611 -0.776 -2.8867 176.4762 2.0683 -175.8027 -1.1244 176.7396 -179.1991 -1.3351 -176.6892 2.778 0.5141 179.9814 178.6926 1.939 1.0295 -175.7242 0.5623 179.9653 -178.9093 0.4937 0.0914 -179.779 176.4771 -3.3933 79.7022 -151.8571 -96.7937 31.647 -0.8782 178.9946 179.7133 -0.414 -179.7121 -0.6151 -0.3491 178.7479 0.9158 -178.4511 -179.9849 0.6482 0.2454 -178.151 179.614 1.2176 64.5166 -177.2875 -52.5544 -117.2073 0.9886 125.7217 94.9488 -82.2262 -147.9249 34.9 -28.5683 154.2567 -35.7437 146.0454 -152.1931 29.5959 88.0145 -90.1964 62.8996 -176.5485 -57.7986 -66.7721 53.7798 172.5297 171.6518 -69.2212 51.4841 -60.4345 58.6925 179.3979 -177.0047 3.3011 0.2846 -179.4096 177.0012 -2.9455 -0.3721 179.6812 -0.0306 -179.8858 179.665 -0.1902 0.2048 179.9606 -179.8487 -0.0929 -0.1527 -179.8709 179.7025 -0.0157 0.0683 179.7867 -179.6877 0.0306 -177.9031 1.983 0.3955 -179.7184 177.9144 -1.2845 -0.4207 -179.6196 -0.147 179.3643 179.9666 -0.522 0.1975 -179.0964 179.392 0.0981 -0.0998 179.3372 -179.6112 -0.1742 0.0755 -179.3611 179.37 -0.0666</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 out of a maximum of 300</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="150">0.00018 0.00152 0.00338 0.00448 0.00710 0.01064 0.01152 0.01284 0.01380 0.01431 0.01682 0.01769 0.01893 0.01924 0.02010 0.02030 0.02064 0.02079 0.02104 0.02111 0.02128 0.02130 0.02136 0.02157 0.02167 0.02171 0.02180 0.02185 0.02186 0.02188 0.02195 0.02198 0.02203 0.02205 0.02216 0.02222 0.02246 0.02279 0.02293 0.02342 0.02418 0.02667 0.03949 0.04644 0.05297 0.06623 0.06928 0.07069 0.07302 0.07498 0.12919 0.14343 0.14513 0.15706 0.15862 0.15923 0.15945 0.15959 0.15996 0.15999 0.16000 0.16000 0.16002 0.16009 0.16015 0.16024 0.16053 0.16059 0.16101 0.16154 0.16311 0.16614 0.17950 0.18859 0.20669 0.20830 0.21483 0.21608 0.21712 0.21974 0.22005 0.22051 0.22137 0.22231 0.22368 0.22483 0.22783 0.23158 0.23610 0.23814 0.24255 0.24419 0.24711 0.24887 0.25394 0.25705 0.32063 0.32571 0.34121 0.34653 0.34879 0.34961 0.34995 0.35040 0.35073 0.35154 0.35190 0.35203 0.35249 0.35254 0.35259 0.35310 0.35348 0.35363 0.35370 0.35403 0.35482 0.35525 0.35584 0.35635 0.35906 0.37107 0.38084 0.38519 0.40765 0.41275 0.41780 0.41896 0.42046 0.42763 0.43031 0.43970 0.44633 0.44942 0.45521 0.45656 0.46139 0.46231 0.46308 0.46408 0.46559 0.46699 0.46786 0.46915 0.47150 0.47772 0.48583 0.50877 0.54719 0.70284</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.27015487e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="288">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 R53 R54 R55 R56 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 A92 A93 A94 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 D133 D134 D135 D136 D137 D138</array>
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                  <module cmlx:templateRef="preddelta">
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 22 22 22 26 26 26 31 31 32 32 33 33 34 34 36 36 38 42 42 43 43 44 44 45 45 47 47 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 42 22 26 23 24 25 27 28 29 32 33 34 35 36 37 38 39 38 40 41 43 44 45 46 47 48 49 50 49 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.3964 1.3761 1.3944 1.4509 1.3968 1.3564 1.3958 1.3972 1.4037 1.3835 1.084 1.3995 1.4005 1.4025 1.0849 1.0824 1.0848 1.3858 1.0858 1.4059 1.3981 1.0864 1.6326 1.2324 1.6296 1.6319 1.4623 1.4465 1.1018 1.0921 1.0874 1.0918 1.104 1.0922 1.4016 1.4034 1.3936 1.0872 1.3919 1.0876 1.3912 1.0867 1.3926 1.0867 1.0857 1.4022 1.4021 1.393 1.0877 1.3916 1.0873 1.3912 1.0865 1.3926 1.0867 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 20 20 43 42 42 45 42 42 47 43 43 49 44 44 49 45 45 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 42 42 42 43 43 43 44 44 44 45 45 45 47 47 47 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 42 31 42 42 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 43 44 44 45 46 46 47 48 48 49 50 50 49 51 51 47 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">110.4753 126.3299 123.1552 105.9036 118.9976 135.08 106.8618 104.9905 134.9648 120.0437 111.7207 124.5308 123.7484 117.5489 121.1364 121.3145 114.7182 121.277 123.9782 121.6801 119.8277 118.4868 122.2324 119.4985 118.2671 121.2583 117.3218 121.4167 119.5306 121.3283 119.1364 123.6646 118.1912 118.1397 112.3321 121.264 126.3793 107.6335 110.7371 110.7366 108.1799 107.7826 111.607 116.6968 116.5408 112.3619 111.4375 108.8311 111.4847 108.4067 108.7382 107.8294 108.524 113.1297 110.4999 107.8846 108.0598 108.5917 123.1606 120.8774 115.9217 122.3727 118.8504 118.7766 122.5153 118.4408 119.0437 120.2113 119.9074 119.8812 120.0712 120.0266 119.9017 118.907 120.5578 120.5348 123.5437 120.5714 115.879 122.4446 118.8367 118.7083 122.5144 118.4 119.0806 120.1565 119.9139 119.9283 120.1215 119.9847 119.8922 118.8798 120.5579 120.5622</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="137">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 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 30 30 42 42 18 18 30 30 31 31 7 7 7 26 26 26 7 7 7 22 22 22 20 20 33 33 20 20 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 20 20 44 44 20 20 43 43 42 42 46 46 42 42 48 48 43 43 50 50 44 44 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 42 42 42 42 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 31 31 31 31 31 31 42 42 42 42 42 42 22 22 22 22 22 22 26 26 26 26 26 26 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 43 43 43 43 44 44 44 44 45 45 45 45 47 47 47 47 49 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 42 30 31 42 32 33 32 33 32 33 43 44 43 44 43 44 23 24 25 23 24 25 27 28 29 27 28 29 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 45 46 45 46 47 48 47 48 49 50 49 50 49 51 49 51 47 52 47 52 45 52 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">1.0397 179.6928 -176.7158 1.9374 -2.0361 175.8041 -1.604 176.703 -179.0921 -0.7851 0.3313 -179.2801 -178.0003 2.3883 179.8819 -0.7622 -1.9527 177.4033 2.2872 -177.8405 -1.6316 178.4949 178.0508 -1.8227 -179.9233 0.268 0.5103 -179.2985 -178.2581 -0.0597 1.5993 179.7977 0.8611 -179.996 -179.3305 -0.1876 -0.1734 -179.6496 -178.3165 2.2073 51.4427 -171.9059 -130.5308 6.1205 -1.0494 178.433 179.7966 -0.721 -179.6721 -0.4681 -0.3173 178.8868 0.7527 -178.4583 179.9598 0.7488 0.2402 -177.9623 179.4515 1.249 63.3683 -178.5708 -54.2128 -118.5769 -0.5161 123.842 94.8754 -82.7216 -147.3973 35.0057 -28.9849 153.4181 -28.2314 152.6903 -145.7212 35.2005 95.6292 -83.4491 72.8218 -167.6849 -48.8761 -65.57 53.9233 172.7321 170.9797 -69.3299 52.6642 -50.5591 69.1313 -168.8746 -177.4364 2.7812 0.2706 -179.5118 177.419 -2.4167 -0.3445 179.8199 -0.0605 -179.9183 179.7221 -0.1357 0.2076 179.9746 -179.9577 -0.1907 -0.0928 -179.863 179.765 -0.0052 0.0217 179.792 -179.7456 0.0247 -179.7935 1.3983 -0.6755 -179.4837 179.778 -1.0513 0.6318 179.8025 0.2164 -179.3537 179.0261 -0.544 -0.1285 179.4215 -179.2937 0.2563 0.322 -179.5742 179.892 -0.0042 -0.3646 179.5316 -179.915</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">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">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">21</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">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">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">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">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">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">43</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">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">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">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">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">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">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">50</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">51</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">52</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">52</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.8353"
                                 y3="-1.207284"
                                 z3="0.021126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.968053"
                                 y3="-1.740346"
                                 z3="-0.600003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.165566"
                                 y3="-0.052507"
                                 z3="0.72478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.062198"
                                 y3="-0.83427"
                                 z3="-0.286717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.468515"
                                 y3="0.153137"
                                 z3="0.502281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.415286"
                                 y3="-0.699562"
                                 z3="-0.588857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.145711"
                                 y3="1.258425"
                                 z3="0.969506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.110306"
                                 y3="0.407072"
                                 z3="-0.106575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-4.924705"
                                 y3="-1.437108"
                                 z3="-1.197418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.489446"
                                 y3="1.396555"
                                 z3="0.663997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-6.162324"
                                 y3="0.517539"
                                 z3="-0.338654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-5.062286"
                                 y3="2.249379"
                                 z3="1.005678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.819473"
                                 y3="-2.90148"
                                 z3="-1.361779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.663576"
                                 y3="-3.360022"
                                 z3="-1.863866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.543499"
                                 y3="-3.435031"
                                 z3="-1.459495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.388308"
                                 y3="-4.334009"
                                 z3="-2.046735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.560603"
                                 y3="-2.831763"
                                 z3="-0.83267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.467846"
                                 y3="-1.673432"
                                 z3="-0.054983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.540022"
                                 y3="-3.281673"
                                 z3="-0.966128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a20"
                                 x3="1.678047"
                                 y3="-0.861084"
                                 z3="0.684743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="-2.325365"
                                 y3="2.237309"
                                 z3="1.703175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.554318"
                                 y3="3.116876"
                                 z3="0.757386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.271915"
                                 y3="3.681823"
                                 z3="0.165241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.919715"
                                 y3="3.778846"
                                 z3="1.343297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.932021"
                                 y3="2.483376"
                                 z3="0.126153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.069621"
                                 y3="3.025399"
                                 z3="2.724096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.347955"
                                 y3="3.601094"
                                 z3="3.300189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.755638"
                                 y3="3.700566"
                                 z3="2.217181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.614272"
                                 y3="2.340264"
                                 z3="3.370201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.457086"
                                 y3="-0.912279"
                                 z3="1.896681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.110338"
                                 y3="-1.571053"
                                 z3="0.385608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.967754"
                                 y3="-1.171361"
                                 z3="-0.648039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.526019"
                                 y3="-2.679807"
                                 z3="1.138187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.161847"
                                 y3="-1.835125"
                                 z3="-0.922167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.698145"
                                 y3="-0.311608"
                                 z3="-1.256036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="4.714251"
                                 y3="-3.35543"
                                 z3="0.877104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.893263"
                                 y3="-3.021217"
                                 z3="1.954104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="5.541947"
                                 y3="-2.934616"
                                 z3="-0.160243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.799034"
                                 y3="-1.491443"
                                 z3="-1.731907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.998842"
                                 y3="-4.20935"
                                 z3="1.485105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.471891"
                                 y3="-3.454157"
                                 z3="-0.367909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="1.659137"
                                 y3="0.710017"
                                 z3="0.235389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="1.31176"
                                 y3="1.133036"
                                 z3="-1.057051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="2.032264"
                                 y3="1.724228"
                                 z3="1.130061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="1.340741"
                                 y3="2.472735"
                                 z3="-1.439534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.00993"
                                 y3="0.387927"
                                 z3="-1.789805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="2.067756"
                                 y3="3.068439"
                                 z3="0.765839">
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                                 y3="1.444066"
                                 z3="2.141649">
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                                 y3="3.452575"
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                                 y3="3.818374"
                                 z3="1.488667">
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                                 y3="4.496693"
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                           <bond atomRefs2="a1 a18" order="S"/>
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                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a36 a40" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a44 a47" order="S"/>
                           <bond atomRefs2="a44 a48" order="S"/>
                           <bond atomRefs2="a45 a49" order="S"/>
                           <bond atomRefs2="a45 a50" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a47 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                        </bondArray>
                        <formula concise="C26H23BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">353.0952999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C26H23BNO/c1-28(2)24-18-10-16-22-21-15-9-17-23(25(21)29-26(22)24)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18,27H,1-2H3">
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                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  C  1S</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">48  H  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9818</scalar>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-193.7341 110.9412 -65.2604 -53.3011 58.0740 -44.2117 -25.2550 36.0548 -11.3854 -12.5180</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 y3="-3.211863"
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                                 z3="1.799744">
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                                 y3="2.881008"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.629767"
                                 y3="3.560604"
                                 z3="0.419393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.910129"
                                 y3="3.457287"
                                 z3="2.043558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.696905"
                                 y3="2.12673"
                                 z3="0.909354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.486731"
                                 y3="3.246204"
                                 z3="2.41775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.899512"
                                 y3="3.845126"
                                 z3="3.11665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.953067"
                                 y3="3.933774"
                                 z3="1.690732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.277674"
                                 y3="2.746695"
                                 z3="2.981441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.520703"
                                 y3="-0.835093"
                                 z3="1.86015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.131079"
                                 y3="-1.567869"
                                 z3="0.344463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.984485"
                                 y3="-1.205113"
                                 z3="-0.706533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.540149"
                                 y3="-2.666829"
                                 z3="1.115441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.165832"
                                 y3="-1.892134"
                                 z3="-0.979485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.717503"
                                 y3="-0.355049"
                                 z3="-1.329523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="4.71558"
                                 y3="-3.366011"
                                 z3="0.856995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.909729"
                                 y3="-2.98179"
                                 z3="1.943779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="5.539239"
                                 y3="-2.980584"
                                 z3="-0.197727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.798655"
                                 y3="-1.57538"
                                 z3="-1.804112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.993755"
                                 y3="-4.21135"
                                 z3="1.480588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.459477"
                                 y3="-3.518501"
                                 z3="-0.403977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="1.751972"
                                 y3="0.743902"
                                 z3="0.167967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="1.273357"
                                 y3="1.186835"
                                 z3="-1.073403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="2.297107"
                                 y3="1.730977"
                                 z3="1.001265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="1.319115"
                                 y3="2.524991"
                                 z3="-1.457749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.832582"
                                 y3="0.462361"
                                 z3="-1.754565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="2.352438"
                                 y3="3.07236"
                                 z3="0.634768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.677644"
                                 y3="1.433129"
                                 z3="1.975277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="1.857807"
                                 y3="3.480012"
                                 z3="-0.601538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.926756"
                                 y3="2.824456"
                                 z3="-2.425705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.775598"
                                 y3="3.804767"
                                 z3="1.317012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.890464"
                                 y3="4.525744"
                                 z3="-0.891631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a36 a40" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a44 a47" order="S"/>
                           <bond atomRefs2="a44 a48" order="S"/>
                           <bond atomRefs2="a45 a49" order="S"/>
                           <bond atomRefs2="a45 a50" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a47 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                        </bondArray>
                        <formula concise="C26H23BNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">353.0952999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C26H23BNO/c1-28(2)24-18-10-16-22-21-15-9-17-23(25(21)29-26(22)24)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18,27H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,38,49,34,36,45,47,15,8,32,33,43,44,13,6,17,10,31,42,2,4,18,7,1,5,20,21,3/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.4/rA:52nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s20;s42;s42;s43;s43;s44;s44;s45s47;s45;s47;s49;/rC:-.8301,-1.1383,.0224;-1.9535,-1.6925,-.5947;-1.1744,-.0014,.7173;-3.0605,-.8129,-.2694;-2.4998,.1996,.5109;-4.428,-.7996,-.5552;-3.2281,1.2873,1.0177;-5.1776,.2468,-.0481;-4.884,-1.583,-1.1499;-4.5933,1.2715,.7106;-6.2431,.2936,-.2474;-5.2272,2.0771,1.0584;-1.8038,-2.854,-1.3562;-2.6518,-3.3166,-1.8499;-.5274,-3.3824,-1.4661;-.3692,-4.2816,-2.054;.574,-2.7684,-.8445;.4791,-1.6096,-.0681;1.5558,-3.2119,-.9852;1.7161,-.8168,.6435;-2.613,2.273,1.7997;-1.3995,2.881,1.2555;-1.6298,3.5606,.4194;-.9101,3.4573,2.0436;-.6969,2.1267,.9094;-3.4867,3.2462,2.4177;-2.8995,3.8451,3.1166;-3.9531,3.9338,1.6907;-4.2777,2.7467,2.9814;1.5207,-.8351,1.8601;3.1311,-1.5679,.3445;3.9845,-1.2051,-.7065;3.5401,-2.6668,1.1154;5.1658,-1.8921,-.9795;3.7175,-.355,-1.3295;4.7156,-3.366,.857;2.9097,-2.9818,1.9438;5.5392,-2.9806,-.1977;5.7987,-1.5754,-1.8041;4.9938,-4.2114,1.4806;6.4595,-3.5185,-.404;1.752,.7439,.168;1.2734,1.1868,-1.0734;2.2971,1.731,1.0013;1.3191,2.525,-1.4577;.8326,.4624,-1.7546;2.3524,3.0724,.6348;2.6776,1.4331,1.9753;1.8578,3.48,-.6015;.9268,2.8245,-2.4257;2.7756,3.8048,1.317;1.8905,4.5257,-.8916;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2739626 0.1218025 0.0942720</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">6 6 8 6 6 6 6 6 1 6 1 1 6 1 6 1 6 6 1 5 7 6 1 1 1 6 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006013773 0.011846171 0.006558915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001406362 -0.001925544 -0.001809485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007943476 -0.011344036 -0.005886143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004277968 0.002156572 0.002103301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004395691 -0.003301860 -0.003358228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004773458 0.000051917 -0.001647411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024087574 0.038948209 0.024530503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002252679 -0.003921992 -0.001370570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000477230 -0.000603666 -0.000455858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016701 -0.007659943 -0.002419646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001404399 -0.000869420 -0.000949580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001031228 0.000812888 0.000561067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000543003 0.000495084 0.000629209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000347440 -0.000212894 -0.000301475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000460961 -0.000785577 -0.000701555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000226957 -0.000572029 -0.000362468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000901594 0.000143974 0.000398042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001780812 -0.002299604 -0.001159523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000277121 -0.000419633 -0.000307020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001724238 0.000603175 0.000049815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013968271 -0.001511567 -0.004908091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016127441 -0.022942943 0.020691415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000084278 0.007892994 -0.007303470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001584814 0.001063227 -0.000426861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000533765 0.002063611 -0.000558241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013879221 -0.015960008 -0.027266732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000326700 0.000837198 0.002035647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008507592 0.009077956 0.003186756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151019 0.000379254 0.002121425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000583540 -0.000361086 -0.000119164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000642836 0.000096721 -0.000088708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000819339 -0.000374234 -0.000180563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000764666 -0.000295938 -0.000136032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000153433 0.000074555 0.000113410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000248900 0.000069478 0.000201795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000142125 0.000078689 0.000097161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000155800 0.000189061 -0.000126762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000431604 -0.000260082 -0.000113109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199914 0.000059909 -0.000242142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122299 -0.000245576 0.000134648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000265750 -0.000158987 -0.000068323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000855579 0.000506412 -0.000129066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001122460 0.000377359 0.000202111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841225 -0.000074105 -0.001024334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001201034 -0.000149156 0.000479302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000425856 -0.000281805 0.000085858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000585649 -0.001114639 -0.000779518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000933744 0.000278879 0.000031666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001039848 -0.000950855 -0.000347474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465437 0.000118523 -0.000081267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000534398 0.000079560 0.000312846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000503555 0.000295801 0.000103927</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
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                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006355818</scalar>
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               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-16T17:38:02.000</scalar>
               </property>
               <property>
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                  <module cmlx:templateRef="l601.mullik">
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">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">9   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">10  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>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</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">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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>
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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">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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  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">23  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">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  C  1S</scalar>
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                  </module>
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               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">C C O C C C C C H C H H C H C H C C H B N C H H H C H H H H C C C C H C H C H H H C C C C H C H C H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
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                  <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">96 97 98 99 100 101 102 103 104 105</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">-0.260822 -0.255625 -0.245143 -0.237649 -0.230656 0.065625 0.072627 0.073940 0.075330 0.079013</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.318384 1.244797 1.219941 1.202494 1.497448 0.161954 0.574316 0.109592 0.761571 0.114199</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.154500149822D+03</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.5887 4.0686 -1.4493</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.8781</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8354 -1.9777 5.3511</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.2656 6.9150 11.3505 3.8354 -1.9777 5.3511</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-190.5269 111.5504 -63.6965 -58.1964 60.4591 -35.9774 -24.2309 36.7565 -6.4216 -15.6611</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10494.4372 -5348.7106 -1426.2948 1148.0034 208.5339 1121.3131 -432.9972 277.4510 -470.1022 -2603.6082 -1937.1553 -1063.4485 -51.1178 129.1312 372.2439</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>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.54E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.321E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.5800195,5.1411692,8.4388503,2.8515604,-1.4703607,3.978381</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C26H23B1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.4671377 1.4093243 -0.3187824</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
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                        y3="-1.13827927"
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003606 -0.000002130 0.000002642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001408 -0.000003427 0.000002762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000307 -0.000000093 0.000002259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000821 -0.000001245 0.000007703</array>
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                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000832 -0.000001054 0.000007127</array>
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                        <array dataType="xsd:double" id="a1.6" size="3">0.000004161 -0.000001566 0.000007330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000147 -0.000001460 0.000009257</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001807 -0.000000256 0.000007051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001048 -0.000001898 0.000010930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001361 -0.000002356 0.000012234</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.11" size="3">0.000000444 -0.000004044 0.000013088</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002139 0.000000950 0.000000714</array>
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                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000036 0.000003070 -0.000003475</array>
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                        <array dataType="xsd:double" id="a1.49" size="3">-0.000005714 0.000004563 0.000002137</array>
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                  </atom>
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                        id="a2"
                        x3="-1.95345354"
                        y3="-1.69253798"
                        z3="-0.59471646"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.1744141"
                        y3="-0.00142945"
                        z3="0.71727756"/>
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                        id="a4"
                        x3="-3.06048053"
                        y3="-0.81285715"
                        z3="-0.26937244"/>
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                        id="a5"
                        x3="-2.49984019"
                        y3="0.19956516"
                        z3="0.51089789"/>
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                        id="a6"
                        x3="-4.42804378"
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                        z3="-0.55518385"/>
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                        id="a7"
                        x3="-3.22805243"
                        y3="1.28727183"
                        z3="1.01772056"/>
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                        id="a8"
                        x3="-5.17764055"
                        y3="0.24677957"
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                        z3="1.05839673"/>
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                        z3="-0.985216"/>
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                        x3="1.71612714"
                        y3="-0.81675685"
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                        x3="-2.61301626"
                        y3="2.27296984"
                        z3="1.79974413"/>
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                        x3="-1.39954065"
                        y3="2.88100833"
                        z3="1.25554873"/>
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                        z3="0.90935428"/>
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                  <bond atomRefs2="a49 a52" order="S"/>
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               <formula convention="iupac:inchi"
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            </parameterList>
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECP</scalar>
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               <parameter dictRef="g:keyword">
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                      id="mol.l202.orient"
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                        y3="3.933774"
                        z3="1.690732">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.277674"
                        y3="2.746695"
                        z3="2.981441">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="1.520703"
                        y3="-0.835093"
                        z3="1.86015">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="3.131079"
                        y3="-1.567869"
                        z3="0.344463">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a32"
                        x3="3.984485"
                        y3="-1.205113"
                        z3="-0.706533">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a33"
                        x3="3.540149"
                        y3="-2.666829"
                        z3="1.115441">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="5.165832"
                        y3="-1.892134"
                        z3="-0.979485">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="3.717503"
                        y3="-0.355049"
                        z3="-1.329523">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a36"
                        x3="4.71558"
                        y3="-3.366011"
                        z3="0.856995">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="2.909729"
                        y3="-2.98179"
                        z3="1.943779">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a38"
                        x3="5.539239"
                        y3="-2.980584"
                        z3="-0.197727">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="5.798655"
                        y3="-1.57538"
                        z3="-1.804112">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="4.993755"
                        y3="-4.21135"
                        z3="1.480588">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="6.459477"
                        y3="-3.518501"
                        z3="-0.403977">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a42"
                        x3="1.751972"
                        y3="0.743902"
                        z3="0.167967">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a43"
                        x3="1.273357"
                        y3="1.186835"
                        z3="-1.073403">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a44"
                        x3="2.297107"
                        y3="1.730977"
                        z3="1.001265">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a45"
                        x3="1.319115"
                        y3="2.524991"
                        z3="-1.457749">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="0.832582"
                        y3="0.462361"
                        z3="-1.754565">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a47"
                        x3="2.352438"
                        y3="3.07236"
                        z3="0.634768">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="2.677644"
                        y3="1.433129"
                        z3="1.975277">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a49"
                        x3="1.857807"
                        y3="3.480012"
                        z3="-0.601538">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="0.926756"
                        y3="2.824456"
                        z3="-2.425705">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="2.775598"
                        y3="3.804767"
                        z3="1.317012">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="1.890464"
                        y3="4.525744"
                        z3="-0.891631">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
               </bondArray>
               <formula concise="C26H23BNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">353.0952999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H23BNO/c1-28(2)24-18-10-16-22-21-15-9-17-23(25(21)29-26(22)24)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18,27H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,38,49,34,36,45,47,15,8,32,33,43,44,13,6,17,10,31,42,2,4,18,7,1,5,20,21,3/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.4/rA:52nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s20;s42;s42;s43;s43;s44;s44;s45s47;s45;s47;s49;/rC:-.8301,-1.1383,.0224;-1.9535,-1.6925,-.5947;-1.1744,-.0014,.7173;-3.0605,-.8129,-.2694;-2.4998,.1996,.5109;-4.428,-.7996,-.5552;-3.2281,1.2873,1.0177;-5.1776,.2468,-.0481;-4.884,-1.583,-1.1499;-4.5933,1.2715,.7106;-6.2431,.2936,-.2474;-5.2272,2.0771,1.0584;-1.8038,-2.854,-1.3562;-2.6518,-3.3166,-1.8499;-.5274,-3.3824,-1.4661;-.3692,-4.2816,-2.054;.574,-2.7684,-.8445;.4791,-1.6096,-.0681;1.5558,-3.2119,-.9852;1.7161,-.8168,.6435;-2.613,2.273,1.7997;-1.3995,2.881,1.2555;-1.6298,3.5606,.4194;-.9101,3.4573,2.0436;-.6969,2.1267,.9094;-3.4867,3.2462,2.4177;-2.8995,3.8451,3.1166;-3.9531,3.9338,1.6907;-4.2777,2.7467,2.9814;1.5207,-.8351,1.8601;3.1311,-1.5679,.3445;3.9845,-1.2051,-.7065;3.5401,-2.6668,1.1154;5.1658,-1.8921,-.9795;3.7175,-.355,-1.3295;4.7156,-3.366,.857;2.9097,-2.9818,1.9438;5.5392,-2.9806,-.1977;5.7987,-1.5754,-1.8041;4.9938,-4.2114,1.4806;6.4595,-3.5185,-.404;1.752,.7439,.168;1.2734,1.1868,-1.0734;2.2971,1.731,1.0013;1.3191,2.525,-1.4577;.8326,.4624,-1.7546;2.3524,3.0724,.6348;2.6776,1.4331,1.9753;1.8578,3.48,-.6015;.9268,2.8245,-2.4257;2.7756,3.8048,1.317;1.8905,4.5257,-.8916;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">ph_dibenzofuran_hydride</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 22 22 22 26 26 26 31 31 32 32 33 33 34 34 36 36 38 42 42 43 43 44 44 45 45 47 47 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 42 22 26 23 24 25 27 28 29 32 33 34 35 36 37 38 39 38 40 41 43 44 45 46 47 48 49 50 49 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.3964 1.3761 1.3944 1.4509 1.3968 1.3564 1.3958 1.3972 1.4037 1.3835 1.084 1.3995 1.4005 1.4025 1.0849 1.0824 1.0848 1.3858 1.0858 1.4059 1.3981 1.0864 1.6326 1.2324 1.6296 1.6319 1.4623 1.4465 1.1018 1.0921 1.0874 1.0918 1.104 1.0922 1.4016 1.4034 1.3936 1.0872 1.3919 1.0876 1.3912 1.0867 1.3926 1.0867 1.0857 1.4022 1.4021 1.393 1.0877 1.3916 1.0873 1.3912 1.0865 1.3926 1.0867 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="94">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 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 20 20 43 42 42 45 42 42 47 43 43 49 44 44 49 45 45 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 42 42 42 43 43 43 44 44 44 45 45 45 47 47 47 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 42 31 42 42 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 43 44 44 45 46 46 47 48 48 49 50 50 49 51 51 47 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">110.4753 126.3299 123.1552 105.9036 118.9976 135.08 106.8618 104.9905 134.9648 120.0437 111.7207 124.5308 123.7484 117.5489 121.1364 121.3145 114.7182 121.277 123.9782 121.6801 119.8277 118.4868 122.2324 119.4985 118.2671 121.2583 117.3218 121.4167 119.5306 121.3283 119.1364 123.6646 118.1912 118.1397 112.3321 121.264 126.3793 107.6335 110.7371 110.7366 108.1799 107.7826 111.607 116.6968 116.5408 112.3619 111.4375 108.8311 111.4847 108.4067 108.7382 107.8294 108.524 113.1297 110.4999 107.8846 108.0598 108.5917 123.1606 120.8774 115.9217 122.3727 118.8504 118.7766 122.5153 118.4408 119.0437 120.2113 119.9074 119.8812 120.0712 120.0266 119.9017 118.907 120.5578 120.5348 123.5437 120.5714 115.879 122.4446 118.8367 118.7083 122.5144 118.4 119.0806 120.1565 119.9139 119.9283 120.1215 119.9847 119.8922 118.8798 120.5579 120.5622</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="138">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 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 30 30 42 42 18 18 30 30 31 31 7 7 7 26 26 26 7 7 7 22 22 22 20 20 33 33 20 20 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 20 20 44 44 20 20 43 43 42 42 46 46 42 42 48 48 43 43 50 50 44 44 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 42 42 42 42 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 47 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 31 31 31 31 31 31 42 42 42 42 42 42 22 22 22 22 22 22 26 26 26 26 26 26 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 43 43 43 43 44 44 44 44 45 45 45 45 47 47 47 47 49 49 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 42 30 31 42 32 33 32 33 32 33 43 44 43 44 43 44 23 24 25 23 24 25 27 28 29 27 28 29 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 45 46 45 46 47 48 47 48 49 50 49 50 49 51 49 51 47 52 47 52 45 52 45 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">1.0397 179.6928 -176.7158 1.9374 -2.0361 175.8041 -1.604 176.703 -179.0921 -0.7851 0.3313 -179.2801 -178.0003 2.3883 179.8819 -0.7622 -1.9527 177.4033 2.2872 -177.8405 -1.6316 178.4949 178.0508 -1.8227 -179.9233 0.268 0.5103 -179.2985 -178.2581 -0.0597 1.5993 179.7977 0.8611 -179.996 -179.3305 -0.1876 -0.1734 -179.6496 -178.3165 2.2073 51.4427 -171.9059 -130.5308 6.1205 -1.0494 178.433 179.7966 -0.721 -179.6721 -0.4681 -0.3173 178.8868 0.7527 -178.4583 179.9598 0.7488 0.2402 -177.9623 179.4515 1.249 63.3683 -178.5708 -54.2128 -118.5769 -0.5161 123.842 94.8754 -82.7216 -147.3973 35.0057 -28.9849 153.4181 -28.2314 152.6903 -145.7212 35.2005 95.6292 -83.4491 72.8218 -167.6849 -48.8761 -65.57 53.9233 172.7321 170.9797 -69.3299 52.6642 -50.5591 69.1313 -168.8746 -177.4364 2.7812 0.2706 -179.5118 177.419 -2.4167 -0.3445 179.8199 -0.0605 -179.9183 179.7221 -0.1357 0.2076 179.9746 -179.9577 -0.1907 -0.0928 -179.863 179.765 -0.0052 0.0217 179.792 -179.7456 0.0247 -179.7935 1.3983 -0.6755 -179.4837 179.778 -1.0513 0.6318 179.8025 0.2164 -179.3537 179.0261 -0.544 -0.1285 179.4215 -179.2937 0.2563 0.322 -179.5742 179.892 -0.0042 -0.3646 179.5316 -179.915 -0.0188</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="150">0.00043 0.00234 0.00336 0.00506 0.00901 0.00993 0.01169 0.01219 0.01318 0.01350 0.01523 0.01637 0.01698 0.01719 0.01729 0.01730 0.01745 0.01763 0.01834 0.01914 0.02054 0.02099 0.02131 0.02196 0.02296 0.02362 0.02382 0.02418 0.02430 0.02479 0.02500 0.02515 0.02544 0.02599 0.02659 0.02760 0.02791 0.03002 0.03025 0.03062 0.03162 0.03184 0.03990 0.04269 0.04625 0.05977 0.06198 0.06257 0.06301 0.06401 0.10782 0.10805 0.10814 0.10908 0.11416 0.11483 0.11729 0.11814 0.11963 0.12128 0.12138 0.12187 0.12222 0.12445 0.12619 0.12710 0.12904 0.13237 0.14319 0.14503 0.15738 0.15964 0.16306 0.16591 0.17039 0.17228 0.17701 0.17868 0.18285 0.18473 0.18662 0.18991 0.19025 0.19385 0.19398 0.19428 0.19439 0.19591 0.19799 0.19979 0.21670 0.22290 0.22822 0.24363 0.25223 0.25456 0.25821 0.27107 0.27774 0.28109 0.29968 0.30823 0.31135 0.31982 0.33960 0.34129 0.34331 0.34663 0.35132 0.35146 0.35383 0.35416 0.35478 0.35489 0.35512 0.35532 0.35555 0.35705 0.35752 0.35785 0.35792 0.35856 0.35981 0.36311 0.36477 0.36972 0.37637 0.38361 0.38653 0.39550 0.41068 0.41250 0.41372 0.41588 0.41685 0.43716 0.44542 0.46298 0.47013 0.47037 0.47143 0.47273 0.47406 0.48847 0.49883 0.50854 0.50976 0.51270 0.53253 0.67193</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 78.80 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">0.00043445 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="288">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 R53 R54 R55 R56 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 A92 A93 A94 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 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="288">2.63882 2.60052 2.63507 2.74186 2.63966 2.56317 2.63760 2.64027 2.65254 2.61442 2.04852 2.64466 2.64658 2.65041 2.05020 2.04547 2.05002 2.61883 2.05190 2.65683 2.64200 2.05306 3.08510 2.32882 3.07956 3.08384 2.76339 2.73357 2.08214 2.06368 2.05493 2.06318 2.08622 2.06391 2.64864 2.65199 2.63350 2.05451 2.63024 2.05518 2.62889 2.05347 2.63168 2.05351 2.05166 2.64984 2.64958 2.63241 2.05548 2.62984 2.05470 2.62893 2.05326 2.63160 2.05359 2.05170 1.92816 2.20487 2.14946 1.84837 2.07690 2.35759 1.86509 1.83243 2.35558 2.09516 1.94989 2.17347 2.15982 2.05161 2.11423 2.11734 2.00221 2.11668 2.16383 2.12372 2.09139 2.06798 2.13336 2.08564 2.06415 2.11636 2.04765 2.11912 2.08620 2.11758 2.07932 2.15836 2.06283 2.06193 1.96057 2.11646 2.20574 1.87856 1.93273 1.93272 1.88810 1.88116 1.94791 2.03674 2.03402 1.96109 1.94495 1.89946 1.94577 1.89205 1.89784 1.88198 1.89410 1.97449 1.92859 1.88294 1.88600 1.89528 2.14956 2.10971 2.02322 2.13581 2.07433 2.07304 2.13829 2.06718 2.07771 2.09808 2.09278 2.09232 2.09564 2.09486 2.09268 2.07532 2.10413 2.10373 2.15624 2.10437 2.02247 2.13706 2.07409 2.07185 2.13828 2.06647 2.07835 2.09713 2.09289 2.09314 2.09652 2.09413 2.09251 2.07484 2.10413 2.10421 0.01815 3.13623 -3.08427 0.03381 -0.03554 3.06836 -0.02799 3.08405 -3.12575 -0.01370 0.00578 -3.12903 -3.10669 0.04168 3.13953 -0.01330 -0.03408 3.09627 0.03992 -3.10390 -0.02848 3.11532 3.10757 -0.03181 -3.14025 0.00468 0.00891 -3.12935 -3.11119 -0.00104 0.02791 3.13806 0.01503 -3.14152 -3.12991 -0.00327 -0.00303 -3.13548 -3.11221 0.03852 0.89785 -3.00032 -2.27819 0.10682 -0.01832 3.11424 3.13804 -0.01258 -3.13587 -0.00817 -0.00554 3.12216 0.01314 -3.11468 3.14089 0.01307 0.00419 -3.10603 3.13202 0.02180 1.10599 -3.11665 -0.94619 -2.06956 -0.00901 2.16145 1.65589 -1.44376 -2.57257 0.61096 -0.50588 2.67765 -0.49273 2.66495 -2.54332 0.61436 1.66904 -1.45646 1.27098 -2.92665 -0.85305 -1.14441 0.94114 3.01474 2.98416 -1.21003 0.91916 -0.88242 1.20657 -2.94742 -3.09685 0.04854 0.00472 -3.13307 3.09655 -0.04218 -0.00601 3.13845 -0.00106 -3.14017 3.13674 -0.00237 0.00362 3.14115 -3.14085 -0.00333 -0.00162 -3.13920 3.13749 -0.00009 0.00038 3.13796 -3.13715 0.00043 -3.13799 0.02441 -0.01179 -3.13258 3.13772 -0.01835 0.01103 3.13815 0.00378 -3.13031 3.12459 -0.00949 -0.00224 3.13150 -3.12927 0.00447 0.00562 -3.13416 3.13971 -0.00007 -0.00636 3.13342 -3.14011 -0.00033</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  <module cmlx:templateRef="preddelta">
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                  <module cmlx:templateRef="l103.optimizedparam">
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                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 22 22 22 26 26 26 31 31 32 32 33 33 34 34 36 36 38 42 42 43 43 44 44 45 45 47 47 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 42 22 26 23 24 25 27 28 29 32 33 34 35 36 37 38 39 38 40 41 43 44 45 46 47 48 49 50 49 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.3964 1.3761 1.3944 1.4509 1.3968 1.3564 1.3958 1.3972 1.4037 1.3835 1.084 1.3995 1.4005 1.4025 1.0849 1.0824 1.0848 1.3858 1.0858 1.4059 1.3981 1.0864 1.6326 1.2324 1.6296 1.6319 1.4623 1.4465 1.1018 1.0921 1.0874 1.0918 1.104 1.0922 1.4016 1.4034 1.3936 1.0872 1.3919 1.0876 1.3912 1.0867 1.3926 1.0867 1.0857 1.4022 1.4021 1.393 1.0877 1.3916 1.0873 1.3912 1.0865 1.3926 1.0867 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 20 20 43 42 42 45 42 42 47 43 43 49 44 44 49 45 45 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 42 42 42 43 43 43 44 44 44 45 45 45 47 47 47 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 42 31 42 42 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 43 44 44 45 46 46 47 48 48 49 50 50 49 51 51 47 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">110.4753 126.3299 123.1552 105.9036 118.9976 135.08 106.8618 104.9905 134.9648 120.0437 111.7207 124.5308 123.7484 117.5489 121.1364 121.3145 114.7182 121.277 123.9782 121.6801 119.8277 118.4868 122.2324 119.4985 118.2671 121.2583 117.3218 121.4167 119.5306 121.3283 119.1364 123.6646 118.1912 118.1397 112.3321 121.264 126.3793 107.6335 110.7371 110.7366 108.1799 107.7826 111.607 116.6968 116.5408 112.3619 111.4375 108.8311 111.4847 108.4067 108.7382 107.8294 108.524 113.1297 110.4999 107.8846 108.0598 108.5917 123.1606 120.8774 115.9217 122.3727 118.8504 118.7766 122.5153 118.4408 119.0437 120.2113 119.9074 119.8812 120.0712 120.0266 119.9017 118.907 120.5578 120.5348 123.5437 120.5714 115.879 122.4446 118.8367 118.7083 122.5144 118.4 119.0806 120.1565 119.9139 119.9283 120.1215 119.9847 119.8922 118.8798 120.5579 120.5622</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="137">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 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 30 30 42 42 18 18 30 30 31 31 7 7 7 26 26 26 7 7 7 22 22 22 20 20 33 33 20 20 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 20 20 44 44 20 20 43 43 42 42 46 46 42 42 48 48 43 43 50 50 44 44 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 42 42 42 42 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 31 31 31 31 31 31 42 42 42 42 42 42 22 22 22 22 22 22 26 26 26 26 26 26 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 43 43 43 43 44 44 44 44 45 45 45 45 47 47 47 47 49 49 49 49 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 42 30 31 42 32 33 32 33 32 33 43 44 43 44 43 44 23 24 25 23 24 25 27 28 29 27 28 29 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 45 46 45 46 47 48 47 48 49 50 49 50 49 51 49 51 47 52 47 52 45 52 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">1.0397 179.6928 -176.7158 1.9374 -2.0361 175.8041 -1.604 176.703 -179.0921 -0.7851 0.3313 -179.2801 -178.0003 2.3883 179.8819 -0.7622 -1.9527 177.4033 2.2872 -177.8405 -1.6316 178.4949 178.0508 -1.8227 -179.9233 0.268 0.5103 -179.2985 -178.2581 -0.0597 1.5993 179.7977 0.8611 -179.996 -179.3305 -0.1876 -0.1734 -179.6496 -178.3165 2.2073 51.4427 -171.9059 -130.5308 6.1205 -1.0494 178.433 179.7966 -0.721 -179.6721 -0.4681 -0.3173 178.8868 0.7527 -178.4583 179.9598 0.7488 0.2402 -177.9623 179.4515 1.249 63.3683 -178.5708 -54.2128 -118.5769 -0.5161 123.842 94.8754 -82.7216 -147.3973 35.0057 -28.9849 153.4181 -28.2314 152.6903 -145.7212 35.2005 95.6292 -83.4491 72.8218 -167.6849 -48.8761 -65.57 53.9233 172.7321 170.9797 -69.3299 52.6642 -50.5591 69.1313 -168.8746 -177.4364 2.7812 0.2706 -179.5118 177.419 -2.4167 -0.3445 179.8199 -0.0605 -179.9183 179.7221 -0.1357 0.2076 179.9746 -179.9577 -0.1907 -0.0928 -179.863 179.765 -0.0052 0.0217 179.792 -179.7456 0.0247 -179.7935 1.3983 -0.6755 -179.4837 179.778 -1.0513 0.6318 179.8025 0.2164 -179.3537 179.0261 -0.544 -0.1285 179.4215 -179.2937 0.2563 0.322 -179.5742 179.892 -0.0042 -0.3646 179.5316 -179.915</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2739626 0.1218025 0.0942720</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">-1159.45901031</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=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11</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   159 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  0 Test12= 6.88D-14 1.00D-09 XBig12= 1.92D+02 3.21D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    39 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  1 Test12= 6.88D-14 1.00D-09 XBig12= 1.90D+01 3.37D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  2 Test12= 6.88D-14 1.00D-09 XBig12= 5.88D-01 6.93D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  3 Test12= 6.88D-14 1.00D-09 XBig12= 6.84D-03 7.64D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  4 Test12= 6.88D-14 1.00D-09 XBig12= 7.32D-05 5.15D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  5 Test12= 6.88D-14 1.00D-09 XBig12= 5.87D-07 3.80D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  6 Test12= 6.88D-14 1.00D-09 XBig12= 4.41D-09 3.43D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">85 vectors produced by pass  7 Test12= 6.88D-14 1.00D-09 XBig12= 3.14D-11 2.86D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  8 Test12= 6.88D-14 1.00D-09 XBig12= 2.07D-13 2.28D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 6.88D-14 1.00D-09 XBig12= 1.39D-15 1.90D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1184 with   159 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      394.38 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">96 97 98 99 100 101 102 103 104 105</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">-0.260822 -0.255625 -0.245143 -0.237649 -0.230656 0.065625 0.072627 0.073940 0.075330 0.079013</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.318384 1.244797 1.219941 1.202495 1.497448 0.161953 0.574315 0.109592 0.761573 0.114199</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.154500149926D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT256177.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-16T18:14:04.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  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>
                           <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">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  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">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  N  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">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  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">23  H  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">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">42  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">43  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">44  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">45  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">49  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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  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">51  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">52  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">C C O C C C C C H C H H C H C H C C H B N C H H H C H H H H C C C C H C H C H H H C C C C H C H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.157469 0.498705 0.128048 0.786800 -0.497070 -0.622411 -0.314053 -0.483246 0.161575 0.164695 0.216532 0.173615 -0.341817 0.172743 -0.567425 0.202351 -0.155918 -0.044144 0.216016 -0.044923 0.216675 -0.918049 0.160966 0.142704 0.493269 -0.334388 0.177213 0.153655 0.154442 -0.147134 0.150965 0.042622 -0.394516 -0.083378 0.181729 -0.429404 0.203943 -0.510442 0.208697 0.203093 0.173570 0.491715 -0.319090 -0.399217 -0.264656 0.183989 -0.484313 0.212217 -0.344944 0.206673 0.198396 0.180396</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
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                  </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="29">1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 31 32 33 34 36 38 42 43 44 45 47 49</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">C C O C C C C C C C C C C B N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.157469 0.498705 0.128048 0.786800 -0.497070 -0.460836 -0.314053 -0.266714 0.338309 -0.169073 -0.365074 0.060097 -0.044144 -0.192057 0.216675 -0.121111 0.150923 0.150965 0.224351 -0.190573 0.125319 -0.226311 -0.336872 0.491715 -0.135102 -0.187000 -0.057983 -0.285917 -0.164548</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">448.828 -46.486 428.497 4.512 42.975 305.807</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">390.540 -25.112 393.104 13.197 30.940 334.511</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">-16.4826 -10.9859 -5.8544 0.0001 0.0002 0.0004 16.5972 24.6997 41.5559</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">13.0052 23.7442 40.6210 45.9471 59.7978 66.2958 72.6916 83.9141 97.4505 115.4267 156.1583 179.6948 203.2268 217.9001 222.5847 236.4560 253.9917 271.6994 277.1137 285.9727 305.7456 322.5210 347.1159 374.0678 397.3422 408.2894 412.1655 468.8611 485.3632 494.6741 509.6544 556.6687 566.7895 586.8562 587.7300 598.8848 616.2126 624.1299 630.3150 638.5962 640.5436 673.1810 708.1441 720.6998 722.3030 733.3483 753.1322 762.7544 771.1055 772.9524 800.9719 807.6852 817.2048 820.7618 866.0975 876.1627 877.4267 883.9548 887.6604 908.3372 921.8792 930.6428 934.5172 975.3444 981.9168 1003.0220 1003.5670 1005.9155 1007.8539 1010.6990 1020.3019 1020.8147 1032.7631 1049.8393 1062.3151 1064.0906 1081.4550 1084.8491 1096.3289 1100.9312 1103.3223 1126.4045 1143.6374 1164.7465 1174.2984 1174.5736 1175.2783 1177.4165 1186.3551 1192.1867 1208.2855 1214.3687 1224.5851 1227.3463 1254.3192 1272.4854 1300.5304 1307.5567 1313.1870 1332.7823 1349.9937 1351.4046 1359.1592 1382.2260 1393.7299 1434.6072 1449.0611 1467.0574 1468.0236 1470.0433 1479.5970 1492.5939 1499.6924 1507.7975 1518.5914 1522.3399 1527.3848 1528.6590 1549.2272 1632.1218 1633.0990 1637.3863 1652.9780 1655.3636 1658.6005 1663.9816 1683.9703 2303.6812 2949.8317 2972.7306 3083.6259 3100.5233 3130.9838 3149.5220 3150.1068 3153.4478 3154.2944 3165.5365 3166.0769 3167.0345 3172.9605 3173.3127 3181.0181 3182.1706 3188.4828 3189.4947 3189.9315 3194.8848 3203.6650 3221.0429</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">3.6569 4.8175 4.7145 4.6358 4.0994 4.4225 3.5566 3.6015 5.2435 4.8179 3.2097 4.5789 2.9862 4.3836 3.2617 1.5465 5.0755 3.9976 2.1803 2.8324 2.0671 4.5720 4.2033 3.3771 3.0342 2.8362 2.8426 4.1842 3.6834 4.1162 4.1273 4.2921 3.6949 4.4566 4.4398 6.3099 5.1205 4.5532 4.7427 6.3016 6.0242 4.7366 6.3136 1.4296 1.5013 4.5311 1.5439 2.7604 1.3885 3.3597 3.3423 3.2207 2.9772 4.2739 5.1684 1.2590 1.2592 4.6752 1.4781 1.5189 3.3186 1.4336 1.4774 1.2851 1.2958 1.5418 1.3811 1.6822 1.3866 1.4047 4.8736 5.6300 1.8607 2.0118 2.1089 2.0628 2.0533 1.4497 1.8543 1.5932 1.6066 1.2618 3.1713 1.6309 1.3683 1.1944 1.1212 1.8848 1.3374 3.1121 1.1528 1.2300 3.4174 2.1123 3.4105 1.8499 3.2422 3.8814 4.1063 2.1741 6.4632 1.5772 1.4560 3.6133 4.6644 2.9694 1.1860 1.8831 2.1384 2.1553 1.4557 1.0426 1.1321 1.0622 1.1736 2.1802 2.1883 2.9192 2.8648 5.5066 5.4943 6.9571 7.2542 5.8515 5.7847 7.3014 8.7307 1.0863 1.0584 1.0576 1.0740 1.0827 1.1039 1.0840 1.0839 1.0860 1.0862 1.0853 1.0904 1.0906 1.0944 1.0945 1.0902 1.0870 1.0972 1.0986 1.0986 1.0966 1.0948 1.0922</array>
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                        z3="-1.07340339"/>
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                        x3="2.29710735"
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                        z3="1.00126519"/>
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                        y3="2.52499079"
                        z3="-1.45774888"/>
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                        y3="0.46236106"
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                        x3="1.85780729"
                        y3="3.48001245"
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                        x3="1.89046395"
                        y3="4.52574419"
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">353.0952999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H23BNO/c1-28(2)24-18-10-16-22-21-15-9-17-23(25(21)29-26(22)24)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18,27H,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
