<?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-IRENE5251</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cl_xanthene</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jun-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20,nbo)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.09114"
                        y3="1.42782"
                        z3="1.0294"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.72435"
                        y3="1.26821"
                        z3="1.29707"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.18885"
                        y3="2.25634"
                        z3="0.97311"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.25558"
                        y3="3.43913"
                        z3="0.39114"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.60287"
                        y3="3.65418"
                        z3="0.1209"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.49625"
                        y3="2.62548"
                        z3="0.42515"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.38299"
                        y3="0.3492"
                        z3="1.75951"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.24365"
                        y3="2.11605"
                        z3="1.17647"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.46864"
                        y3="4.20914"
                        z3="0.15495"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.17629"
                        y3="4.96578"
                        z3="-0.40358"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.81986"
                        y3="2.76905"
                        z3="0.13731"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.11947"
                        y3="5.8157"
                        z3="-1.11142"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.55167"
                        y3="6.75813"
                        z3="-1.45259"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.31244"
                        y3="6.07758"
                        z3="-0.42413"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.69172"
                        y3="5.29606"
                        z3="-1.97251"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.72896"
                        y3="5.76459"
                        z3="0.80115"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.91954"
                        y3="6.00514"
                        z3="1.4963"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.18388"
                        y3="6.6965"
                        z3="0.45443"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.48767"
                        y3="5.19429"
                        z3="1.34194"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.34482"
                        y3="4.61476"
                        z3="-1.31947"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.15221"
                        y3="3.54703"
                        z3="-0.94989"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.6725"
                        y3="5.32414"
                        z3="-2.47522"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.31236"
                        y3="3.18322"
                        z3="-1.65858"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.79276"
                        y3="4.9744"
                        z3="-3.21066"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.0557"
                        y3="6.15048"
                        z3="-2.80317"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.61101"
                        y3="3.92809"
                        z3="-2.80177"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.04455"
                        y3="5.52893"
                        z3="-4.10754"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.49004"
                        y3="3.6861"
                        z3="-3.38469"/>
                  <atom elementType="B"
                        id="a29"
                        x3="-3.0549"
                        y3="0.2843"
                        z3="1.41541"/>
                  <atom elementType="N"
                        id="a30"
                        x3="-6.07918"
                        y3="2.0831"
                        z3="-1.23932"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.68156"
                        y3="2.19757"
                        z3="0.08485"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.52414"
                        y3="2.90792"
                        z3="0.08265"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.0535"
                        y3="1.21814"
                        z3="0.39227"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.94405"
                        y3="2.51815"
                        z3="0.81569"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-7.00902"
                        y3="1.53635"
                        z3="-2.2075"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.37363"
                        y3="0.57784"
                        z3="-1.8322"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.88477"
                        y3="2.18304"
                        z3="-2.38537"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.50501"
                        y3="1.35916"
                        z3="-3.15928"/>
                  <atom elementType="Cl"
                        id="a39"
                        x3="-4.92167"
                        y3="0.3701"
                        z3="1.34674"/>
                  <atom elementType="Cl"
                        id="a40"
                        x3="-2.3620"
                        y3="-1.33219"
                        z3="2.0508"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
               </bondArray>
               <formula concise="C17H18BCl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.90499999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H18BCl2NO/c1-17(2)11-7-5-9-13(18(19)20)15(11)22-16-12(17)8-6-10-14(16)21(3)4/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,39,40,30,11/E:(1,2)(3,4)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBNCHHHCHHHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;/rC:-2.0911,1.4278,1.0294;-.7244,1.2682,1.2971;.1888,2.2563,.9731;-.2556,3.4391,.3911;-1.6029,3.6542,.1209;-2.4962,2.6255,.4251;-.383,.3492,1.7595;1.2436,2.116,1.1765;.4686,4.2091,.155;-2.1763,4.9658,-.4036;-3.8199,2.7691,.1373;-1.1195,5.8157,-1.1114;-1.5517,6.7581,-1.4526;-.3124,6.0776,-.4241;-.6917,5.2961,-1.9725;-2.729,5.7646,.8012;-1.9195,6.0051,1.4963;-3.1839,6.6965,.4544;-3.4877,5.1943,1.3419;-3.3448,4.6148,-1.3195;-4.1522,3.547,-.9499;-3.6725,5.3241,-2.4752;-5.3124,3.1832,-1.6586;-4.7928,4.9744,-3.2107;-3.0557,6.1505,-2.8032;-5.611,3.9281,-2.8018;-5.0446,5.5289,-4.1075;-6.49,3.6861,-3.3847;-3.0549,.2843,1.4154;-6.0792,2.0831,-1.2393;-6.6816,2.1976,.0848;-7.5241,2.9079,.0827;-7.0535,1.2181,.3923;-5.944,2.5181,.8157;-7.009,1.5364,-2.2075;-7.3736,.5778,-1.8322;-7.8848,2.183,-2.3854;-6.505,1.3592,-3.1593;-4.9217,.3701,1.3467;-2.362,-1.3322,2.0508;</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=cl_xanthene.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=cl_xanthene.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,40=1,96=20/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,40=1,96=20/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">cl_xanthene</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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 31 31 31 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 31 35 32 33 34 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4019 1.4013 1.5445 1.3839 1.084 1.3911 1.0833 1.3909 1.0831 1.396 1.5245 1.3621 1.5298 1.5476 1.5256 1.3776 1.0915 1.0919 1.0929 1.0937 1.0934 1.0924 1.3887 1.3951 1.4073 1.385 1.0821 1.3967 1.405 1.3898 1.0841 1.0822 1.87 1.87 1.4592 1.4495 1.1021 1.0918 1.0867 1.092 1.1031 1.0915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 39 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 40 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">117.4842 118.4484 124.0673 121.1554 119.0142 119.8289 119.6168 120.4025 119.9793 121.4808 118.8203 119.6961 117.6213 124.3478 117.9191 122.5993 117.5243 119.8761 112.1679 108.0952 107.2581 108.6713 112.2827 108.2143 117.4343 110.5352 110.646 111.7634 106.399 108.6167 108.7047 110.1213 109.978 111.3427 108.7828 108.3102 108.2378 117.5447 124.0727 118.3506 120.2639 116.764 122.9583 120.0981 120.3653 119.5366 116.7796 120.1371 123.0313 120.6715 119.8679 119.4554 121.0914 119.6904 119.2173 125.4347 119.5855 114.9628 115.7636 116.4974 111.7717 111.3679 109.0111 110.6885 108.5611 109.2733 107.8473 108.4047 113.3197 110.3335 107.7535 108.142 108.7334</array>
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                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 23 23 23 35 35 35 23 23 23 31 31 31</array>
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                  </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 18 out of a maximum of 240</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="114">0.00231 0.00254 0.00392 0.00470 0.00877 0.01019 0.01311 0.01402 0.01597 0.01655 0.01873 0.01926 0.02012 0.02050 0.02163 0.02185 0.02208 0.02211 0.02223 0.02232 0.02252 0.02262 0.02328 0.02393 0.02555 0.03183 0.05317 0.05379 0.05455 0.05479 0.05594 0.05651 0.07181 0.07189 0.07267 0.07584 0.07709 0.08511 0.12886 0.15840 0.15951 0.15975 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16001 0.16007 0.16021 0.16059 0.16068 0.16096 0.16197 0.17708 0.19447 0.19980 0.20936 0.21653 0.22101 0.22136 0.22951 0.23195 0.23519 0.24261 0.24655 0.25063 0.25170 0.27811 0.28751 0.28876 0.29221 0.30212 0.30619 0.32357 0.33350 0.33459 0.34384 0.34418 0.34476 0.34533 0.34580 0.34593 0.34618 0.34646 0.34674 0.35032 0.35502 0.35574 0.35597 0.35660 0.35823 0.35841 0.36783 0.37251 0.38500 0.39779 0.42218 0.42762 0.44382 0.44919 0.45957 0.46026 0.46355 0.46531 0.47048 0.47213 0.47658 0.47866 0.49673 0.59708</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.43408240e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="217">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000009 0.000001 0.000320 0.000064</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.386925e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 31 31 31 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 31 35 32 33 34 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4023 1.4017 1.5488 1.3846 1.0842 1.3899 1.0834 1.3909 1.083 1.3951 1.5243 1.3659 1.5294 1.5474 1.5254 1.3779 1.0917 1.092 1.0929 1.0937 1.0934 1.0922 1.389 1.3948 1.4057 1.3854 1.0822 1.3957 1.4081 1.3899 1.0841 1.0824 1.7595 1.7686 1.4593 1.45 1.1022 1.0923 1.0878 1.0922 1.103 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 39 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 40 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">117.2661 118.927 123.7806 121.204 119.3108 119.4851 119.7772 120.1937 120.0291 121.2479 118.9571 119.7949 117.7808 124.446 117.7161 122.7022 117.5277 119.7489 112.2423 108.309 106.8202 108.6358 112.3186 108.3755 116.7921 110.4693 110.6114 111.8196 106.4638 108.6108 108.6915 110.0728 109.9514 111.4392 108.7589 108.2839 108.2654 117.3444 124.3129 118.3218 120.1529 116.9822 122.8519 120.1611 120.3136 119.5252 116.9902 119.6867 123.2958 120.6146 119.869 119.5104 120.992 119.6854 119.3217 123.3575 120.08 116.3912 114.5735 116.3549 111.6981 111.4316 109.1985 110.5223 108.5413 109.0216 108.0421 108.4433 113.3221 110.2393 107.73 108.197 108.7599</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 23 23 23 35 35 35 23 23 23 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">3 7 3 7 5 11 5 11 39 40 39 40 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">1.1803 -178.9301 -177.0237 2.8658 -1.8117 176.5069 176.2971 -5.3843 135.7241 -39.3435 -42.3552 142.5772 -0.3126 179.7826 179.798 -0.1068 -0.0101 -179.9625 179.8948 -0.0576 -0.5654 176.6154 179.3866 -3.4326 1.5153 -176.7673 -175.8587 5.8587 20.307 -99.6249 143.8286 -162.5106 77.5575 -38.9889 -146.4212 31.9492 -178.7946 -61.1758 60.1156 -59.0531 58.5658 179.8571 60.8189 178.4378 -60.2709 62.5402 -177.6651 -57.6144 -59.6247 60.17 -179.7794 178.0772 -62.1282 57.9225 38.8403 -142.853 162.3147 -19.3786 -77.662 100.6447 -32.0565 146.6743 -5.8822 175.4641 175.7066 -2.9471 -177.1517 2.9376 1.1397 -178.7711 -176.2201 1.9421 2.4736 -179.3642 1.0143 -179.8853 -179.0743 0.0261 -0.2162 179.4439 -178.306 1.3541 66.5707 -160.567 -115.3886 17.4737 -1.4851 178.8536 179.4113 -0.25 72.7262 -167.3791 -48.6596 -62.2913 57.6035 176.323 168.2201 -72.2181 49.9377 -57.6232 61.9386</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">30</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">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">17</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">17</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">40</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.091144"
                                 y3="1.427817"
                                 z3="1.029402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.724353"
                                 y3="1.26821"
                                 z3="1.297072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.18885"
                                 y3="2.256336"
                                 z3="0.973111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.255576"
                                 y3="3.439134"
                                 z3="0.391138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.602867"
                                 y3="3.654181"
                                 z3="0.120898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.496254"
                                 y3="2.625483"
                                 z3="0.425146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.382993"
                                 y3="0.349196"
                                 z3="1.759505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.243649"
                                 y3="2.11605"
                                 z3="1.176474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.468636"
                                 y3="4.209144"
                                 z3="0.154953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.176288"
                                 y3="4.965778"
                                 z3="-0.403578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.819856"
                                 y3="2.769053"
                                 z3="0.137311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.119468"
                                 y3="5.815697"
                                 z3="-1.111418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.551666"
                                 y3="6.758128"
                                 z3="-1.452585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.312438"
                                 y3="6.077575"
                                 z3="-0.424125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.691722"
                                 y3="5.296058"
                                 z3="-1.972506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.728963"
                                 y3="5.764589"
                                 z3="0.801148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.919541"
                                 y3="6.005136"
                                 z3="1.496304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.183877"
                                 y3="6.6965"
                                 z3="0.454432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.48767"
                                 y3="5.194289"
                                 z3="1.341943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.344822"
                                 y3="4.614758"
                                 z3="-1.319473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.152208"
                                 y3="3.547033"
                                 z3="-0.94989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.6725"
                                 y3="5.324137"
                                 z3="-2.475218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.312358"
                                 y3="3.183221"
                                 z3="-1.658576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.792756"
                                 y3="4.974398"
                                 z3="-3.210655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.055704"
                                 y3="6.150485"
                                 z3="-2.80317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.611006"
                                 y3="3.928087"
                                 z3="-2.801768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.044554"
                                 y3="5.528931"
                                 z3="-4.107537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.490042"
                                 y3="3.686103"
                                 z3="-3.384686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a29"
                                 x3="-3.0549"
                                 y3="0.284303"
                                 z3="1.415405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a30"
                                 x3="-6.079183"
                                 y3="2.083104"
                                 z3="-1.239316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.681556"
                                 y3="2.19757"
                                 z3="0.084851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.524135"
                                 y3="2.907923"
                                 z3="0.082652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.053499"
                                 y3="1.218144"
                                 z3="0.392265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.944054"
                                 y3="2.518153"
                                 z3="0.815692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.009018"
                                 y3="1.536348"
                                 z3="-2.207495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.373628"
                                 y3="0.577843"
                                 z3="-1.8322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.884768"
                                 y3="2.183045"
                                 z3="-2.385365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.505007"
                                 y3="1.359159"
                                 z3="-3.159284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a39"
                                 x3="-4.921669"
                                 y3="0.370096"
                                 z3="1.346744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a40"
                                 x3="-2.361999"
                                 y3="-1.332194"
                                 z3="2.0508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a29 a40" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H18BCl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.90499999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H18BCl2NO/c1-17(2)11-7-5-9-13(18(19)20)15(11)22-16-12(17)8-6-10-14(16)21(3)4/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,39,40,30,11/E:(1,2)(3,4)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBNCHHHCHHHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;/rC:-2.0911,1.4278,1.0294;-.7244,1.2682,1.2971;.1888,2.2563,.9731;-.2556,3.4391,.3911;-1.6029,3.6542,.1209;-2.4963,2.6255,.4251;-.383,.3492,1.7595;1.2436,2.116,1.1765;.4686,4.2091,.155;-2.1763,4.9658,-.4036;-3.8199,2.7691,.1373;-1.1195,5.8157,-1.1114;-1.5517,6.7581,-1.4526;-.3124,6.0776,-.4241;-.6917,5.2961,-1.9725;-2.729,5.7646,.8011;-1.9195,6.0051,1.4963;-3.1839,6.6965,.4544;-3.4877,5.1943,1.3419;-3.3448,4.6148,-1.3195;-4.1522,3.547,-.9499;-3.6725,5.3241,-2.4752;-5.3124,3.1832,-1.6586;-4.7928,4.9744,-3.2107;-3.0557,6.1505,-2.8032;-5.611,3.9281,-2.8018;-5.0446,5.5289,-4.1075;-6.49,3.6861,-3.3847;-3.0549,.2843,1.4154;-6.0792,2.0831,-1.2393;-6.6816,2.1976,.0849;-7.5241,2.9079,.0827;-7.0535,1.2181,.3923;-5.9441,2.5182,.8157;-7.009,1.5363,-2.2075;-7.3736,.5778,-1.8322;-7.8848,2.183,-2.3854;-6.505,1.3592,-3.1593;-4.9217,.3701,1.3467;-2.362,-1.3322,2.0508;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.401870 0.000000 2.426517 1.383938 0.000000 2.796799 2.398620 1.391121 0.000000 2.453669 2.801434 2.427033 1.390852 0.000000 1.401301 2.396263 2.765198 2.384077 1.396040 0.000000 2.148081 1.083955 2.140702 3.381772 3.885364 3.380513 0.000000 3.408246 2.146255 1.083346 2.148250 3.403343 3.848492 2.471369 0.000000 3.879809 3.372944 2.135678 1.083135 2.144824 3.372174 4.266035 2.454627 0.000000 3.818095 4.321150 3.851003 2.579021 1.524524 2.503226 5.404412 4.723715 2.807147 0.000000 2.362877 3.630388 4.126883 3.635592 2.387208 1.362125 4.505469 5.210120 4.523863 2.796333 0.000000 4.978027 5.161064 4.327356 2.941434 2.534646 3.799215 6.218298 4.950370 2.589746 1.529794 4.258340 0.000000 5.904533 6.195503 5.401808 4.011843 3.480367 4.636472 7.263452 6.022842 3.628101 2.168660 4.856457 1.091497 0.000000 5.186211 5.124664 4.099442 2.762111 2.799124 4.172200 6.130868 4.547197 2.106286 2.170357 4.854226 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3.584999 5.411517 2.071934 2.603375 3.019699 2.336817 3.580477 1.092025 0.000000 6.767354 8.103629 8.744601 8.215309 6.921552 6.093505 8.764678 9.798938 8.963127 6.652656 4.819835 7.783854 7.868268 8.738078 7.848644 7.040145 8.078346 7.108734 6.503452 5.259322 4.225288 5.255258 2.854097 4.246563 6.263785 2.896301 4.714620 2.281027 6.432628 2.140924 2.747708 2.597424 3.055695 3.758382 1.103083 1.773113 0.000000 6.085392 7.299544 7.917660 7.482458 6.329115 5.524655 7.917927 8.911417 8.230327 6.272115 4.479439 7.284128 7.523116 8.251815 7.120527 7.025051 8.017861 7.250935 6.638794 4.895978 3.899215 4.920578 2.646080 4.000549 5.914500 2.743437 4.518750 2.337883 5.829780 2.095638 3.355371 3.734627 3.596419 4.178321 1.091479 1.768081 1.783670 0.000000 3.038314 4.292614 5.460303 5.666092 4.827252 3.437841 4.557454 6.410031 6.724139 5.632144 2.903742 7.081940 7.745975 7.546940 7.292118 5.848606 6.386613 6.621143 5.032814 5.254743 3.994938 6.380466 4.135005 6.479669 7.356393 5.508597 7.508520 5.986830 1.870000 3.310883 2.833592 3.848549 2.484938 2.437507 4.283665 4.020069 5.098567 4.877448 0.000000 2.955381 3.164188 4.532746 5.473305 5.400438 4.280652 2.613118 5.065128 6.504856 6.761871 4.754683 7.914281 8.853454 8.076548 7.931616 7.215304 7.371543 8.227016 6.660675 6.905861 6.001320 8.155304 6.546225 8.565313 8.946101 7.859645 9.601888 8.471632 1.870000 6.025494 5.914623 6.964183 5.591523 5.402016 6.925055 6.621356 7.908062 7.180033 3.153632 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3117459 0.2306319 0.1451536</array>
                  </module>
               </module>
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0.01561 0.01736 0.01688 0.02869 0.01827 1.10439 0.88470 0.21780 0.20868 0.21326 0.75383 0.50232 0.49052 0.49538 0.43311 0.22034 0.26708 0.28718 0.30406 0.11570 -0.03700 0.08249 0.01075 0.01163 0.01203 0.01358 0.01209 0.27312 0.49236 0.05713 -0.00446 0.00868 0.01130 0.00588 1.10435 0.88470 0.21485 0.21055 0.21812 0.74946 0.49884 0.49259 0.50451 0.45857 0.28789 0.26498 0.25506 -0.07808 0.16621 -0.16724 0.02273 0.01107 0.01221 0.01181 0.01125 0.00954 0.27246 0.49540 0.02448 -0.06760 0.00530 0.00762 0.01176 0.27289 0.48739 0.04554 -0.01153 0.01209 0.00573 0.00795 1.13356 0.85431 0.15315 0.15473 0.06830 0.67515 0.41061 0.39505 0.20328 0.30666 0.04672 0.08866 0.14224 0.05682 0.05610 0.08209 0.07546 0.01378 0.02689 0.02023 0.05016 0.04681 1.09533 0.89603 0.27614 0.28358 0.23326 0.83970 0.62632 0.63733 0.55644 0.69700 0.44517 0.46483 0.30377 -0.37790 -0.11120 -0.03539 -0.14228 0.00727 0.00965 0.00654 0.00618 0.00542 1.10437 0.88486 0.21844 0.22417 0.19399 0.73948 0.51667 0.52426 0.47361 0.50437 0.34935 0.36299 0.18840 0.07969 -0.01687 0.08593 -0.01929 0.01758 0.01703 0.01041 0.00583 0.01563 0.27258 0.48237 0.06539 -0.01479 0.00925 0.00812 0.00313 0.27488 0.47781 0.05946 -0.01169 0.00562 0.01196 0.00424 0.27431 0.45298 0.06755 0.07266 0.01032 0.00569 0.00803 1.10436 0.88491 0.20787 0.21790 0.21110 0.73788 0.50197 0.51670 0.50440 0.49173 0.27363 0.33059 0.26751 0.07083 -0.00274 0.00113 -0.01758 0.01204 0.01684 0.01038 0.01150 0.01579 0.27304 0.48043 0.04857 0.00561 0.00533 0.01118 0.00492 0.27191 0.48227 0.07325 0.00418 0.00955 0.00719 0.00412 0.27311 0.47728 0.05719 0.00021 0.00574 0.00480 0.01099 0.77756 1.18737 0.89524 1.08746 0.99720 1.06020 -0.21899 -0.04051 -0.08839 -0.09329 1.54843 1.54071 1.54242 0.41682 0.43108 0.42808 0.31798 0.39851 0.37845 0.82916 1.05771 1.02256 0.27886 0.56468 0.57118 0.00272 0.00244 0.00037 0.00780 0.00289 0.77754 1.18740 0.89476 1.08830 0.99402 1.06476 -0.08062 -0.08445 -0.03534 -0.07615 1.54192 1.54660 1.54324 0.42905 0.42042 0.42677 0.38451 0.33586 0.36828 1.03590 0.89656 1.01166 0.50613 0.32919 0.51756 0.00173 0.00088 0.00369 0.00404 0.00423</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4332 3.8954 -1.6145</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4537</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.6056 -127.2664 -143.9036</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1339 11.7191 -1.8685</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3470 8.9921 -7.6451 -4.1339 11.7191 -1.8685</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1380.1070 -1034.9510 40.3003 491.0567 -358.6964 -47.1684 473.6777 -361.6934 -8.1439 13.5590</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12935.2664 -9444.4324 -2289.1680 3605.4401 -395.1071 3693.8529 892.0392 -711.3074 990.8944 -4060.5784 -2525.9812 -1955.5819 265.3663 -180.7994 1111.5348</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.091734"
                                 y3="1.418885"
                                 z3="1.017758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.717776"
                                 y3="1.24483"
                                 z3="1.237821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.189998"
                                 y3="2.244557"
                                 z3="0.931953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.259603"
                                 y3="3.443187"
                                 z3="0.390631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.611322"
                                 y3="3.66287"
                                 z3="0.147091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.502759"
                                 y3="2.634263"
                                 z3="0.453165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.361541"
                                 y3="0.310507"
                                 z3="1.656819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.247628"
                                 y3="2.093878"
                                 z3="1.111963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.462008"
                                 y3="4.215828"
                                 z3="0.155841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.191842"
                                 y3="4.972528"
                                 z3="-0.373899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.830647"
                                 y3="2.781229"
                                 z3="0.168917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.137146"
                                 y3="5.839846"
                                 z3="-1.062676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.578465"
                                 y3="6.777787"
                                 z3="-1.405057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.343511"
                                 y3="6.108671"
                                 z3="-0.362463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.68996"
                                 y3="5.331172"
                                 z3="-1.92046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.771654"
                                 y3="5.758706"
                                 z3="0.826175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.974557"
                                 y3="6.006905"
                                 z3="1.532699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.233127"
                                 y3="6.686309"
                                 z3="0.476623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.529897"
                                 y3="5.177404"
                                 z3="1.355407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.340251"
                                 y3="4.605508"
                                 z3="-1.308341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.148921"
                                 y3="3.538956"
                                 z3="-0.937081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.646262"
                                 y3="5.289876"
                                 z3="-2.484519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.292426"
                                 y3="3.160645"
                                 z3="-1.661776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.746615"
                                 y3="4.918345"
                                 z3="-3.239856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.026195"
                                 y3="6.113088"
                                 z3="-2.814575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.569424"
                                 y3="3.876877"
                                 z3="-2.82723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.979009"
                                 y3="5.452348"
                                 z3="-4.154214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.434164"
                                 y3="3.616299"
                                 z3="-3.423782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a29"
                                 x3="-3.06709"
                                 y3="0.293563"
                                 z3="1.443432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a30"
                                 x3="-6.072428"
                                 y3="2.075885"
                                 z3="-1.217352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.756898"
                                 y3="2.300289"
                                 z3="0.051757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.599653"
                                 y3="3.001251"
                                 z3="-0.063621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.144558"
                                 y3="1.349283"
                                 z3="0.42386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.065869"
                                 y3="2.695621"
                                 z3="0.793045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.949526"
                                 y3="1.468646"
                                 z3="-2.199454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.327234"
                                 y3="0.528741"
                                 z3="-1.791127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.819071"
                                 y3="2.096911"
                                 z3="-2.456091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.395987"
                                 y3="1.245294"
                                 z3="-3.113156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a39"
                                 x3="-4.58171"
                                 y3="0.593844"
                                 z3="2.286927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a40"
                                 x3="-2.623708"
                                 y3="-1.401627"
                                 z3="1.203248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a29 a40" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H18BCl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.90499999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H18BCl2NO/c1-17(2)11-7-5-9-13(18(19)20)15(11)22-16-12(17)8-6-10-14(16)21(3)4/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,39,40,30,11/E:(1,2)(3,4)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBNCHHHCHHHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;/rC:-2.0917,1.4189,1.0178;-.7178,1.2448,1.2378;.19,2.2446,.932;-.2596,3.4432,.3906;-1.6113,3.6629,.1471;-2.5028,2.6343,.4532;-.3615,.3105,1.6568;1.2476,2.0939,1.112;.462,4.2158,.1558;-2.1918,4.9725,-.3739;-3.8306,2.7812,.1689;-1.1371,5.8398,-1.0627;-1.5785,6.7778,-1.4051;-.3435,6.1087,-.3625;-.69,5.3312,-1.9205;-2.7717,5.7587,.8262;-1.9746,6.0069,1.5327;-3.2331,6.6863,.4766;-3.5299,5.1774,1.3554;-3.3403,4.6055,-1.3083;-4.1489,3.539,-.9371;-3.6463,5.2899,-2.4845;-5.2924,3.1606,-1.6618;-4.7466,4.9183,-3.2399;-3.0262,6.1131,-2.8146;-5.5694,3.8769,-2.8272;-4.979,5.4523,-4.1542;-6.4342,3.6163,-3.4238;-3.0671,.2936,1.4434;-6.0724,2.0759,-1.2174;-6.7569,2.3003,.0518;-7.5997,3.0013,-.0636;-7.1446,1.3493,.4239;-6.0659,2.6956,.793;-6.9495,1.4686,-2.1995;-7.3272,.5287,-1.7911;-7.8191,2.0969,-2.4561;-6.396,1.2453,-3.1132;-4.5817,.5938,2.2869;-2.6237,-1.4016,1.2032;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.402314 0.000000 2.428044 1.384580 0.000000 2.801392 2.400089 1.389923 0.000000 2.454450 2.799113 2.423298 1.390940 0.000000 1.401732 2.394238 2.762616 2.385376 1.395124 0.000000 2.151852 1.084169 2.137797 3.380431 3.883242 3.381337 0.000000 3.408201 2.144653 1.083370 2.147720 3.400927 3.845964 2.463069 0.000000 3.884250 3.374819 2.135943 1.082969 2.145818 3.373365 4.264118 2.456429 0.000000 3.817737 4.320445 3.849706 2.580104 1.524349 2.499637 5.404467 4.724867 2.810007 0.000000 2.366502 3.632223 4.127448 3.638640 2.388131 1.365900 4.511431 5.210630 4.526050 2.789646 0.000000 4.978388 5.155806 4.320412 2.937032 2.535273 3.799794 6.210540 4.944540 2.584475 1.529391 4.257571 0.000000 5.903500 6.191866 5.398079 4.010417 3.480367 4.634231 7.258216 6.021727 3.628162 2.167597 4.849969 1.091659 0.000000 5.191858 5.133998 4.109930 2.771099 2.801594 4.171223 6.139750 4.563356 2.121403 2.169626 4.849160 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6.721534 1.759468 4.086400 3.555191 4.519808 3.257284 2.975210 5.147761 4.916570 5.935987 5.733837 0.000000 2.876229 3.261520 4.613589 5.451749 5.271577 4.106783 2.873070 5.216717 6.494191 6.580559 4.474687 7.731961 8.648619 8.003457 7.669910 7.171781 7.444211 8.143346 6.642889 6.550358 5.596128 7.708532 6.012050 8.011863 8.530876 7.265301 9.012592 7.817197 1.768600 5.463156 5.666867 6.763898 5.349115 5.366953 6.207218 5.900488 7.254125 6.314081 2.998339 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3045008 0.2294267 0.1516533</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">6 6 6 6 6 6 1 1 1 6 8 6 1 1 1 6 1 1 1 6 6 6 6 6 1 6 1 1 5 7 6 1 1 1 6 1 1 1 17 17</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006281882 -0.009518263 0.003356285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005857188 0.001778061 0.000073471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000968867 -0.001715672 0.000663977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000872346 0.000438856 -0.000323177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137044 -0.000023585 -0.000129681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004849111 0.003548769 -0.001984845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000367666 0.001420475 -0.000474853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000206136 -0.000134187 0.000072897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068154 0.000019689 -0.000026777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000255436 0.000191118 -0.000093925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004717026 0.002309129 -0.000688496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000135298 -0.000144895 0.000001466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000491 -0.000084660 0.000053483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008218 0.000066772 -0.000005019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008460 0.000017518 -0.000025959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006476 -0.000101523 0.000122561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020900 0.000027603 -0.000000450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046792 -0.000093656 -0.000025670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016258 0.000046251 0.000025714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000132661 -0.000090719 -0.000050022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000280668 0.001254287 -0.001036389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000165966 0.000041087 0.000108628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020927 -0.000555540 0.000518210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100582 -0.000207403 0.000106135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017079 -0.000019745 0.000002646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106879 0.000115618 -0.000161224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001336 -0.000012180 0.000031860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023926 -0.000011564 0.000051602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023098310 -0.022290032 0.008548702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000552210 0.000702458 0.000386875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006313192 0.008043311 -0.003475921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000520931 0.000251566 -0.001165134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002768333 0.002817879 -0.001555085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003727409 0.002814758 -0.002362504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000127635 -0.000146119 -0.000099961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000093876 -0.000043684 0.000033710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108174 -0.000039827 0.000079255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029621 -0.000068819 0.000065540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055151107 -0.018688681 0.010840559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015719233 0.028085546 -0.011458483</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055151107</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007189302</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1733.92778719</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT258559S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jun  5 15:51:12 2023</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.302474 -0.323010 -0.793914 -0.201309 0.344411 0.262420 0.162379 0.256830 0.184153 -0.187910 -0.062240 -0.427449 0.176060 0.168246 0.199461 -0.779888 0.182174 0.191941 0.197316 0.615739 -0.162200 -0.287826 -0.227055 -0.603933 0.155988 -0.143976 0.250589 0.179944 -0.060754 0.276835 -0.480902 0.173955 0.177709 0.108459 -0.368727 0.170931 0.147520 0.170679 0.093300 -0.038420</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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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">17  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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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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">19  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">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">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">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</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">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  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">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  B  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">30  N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  C  1S</scalar>
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0.41979 0.42802 0.38692 0.33670 0.37592 1.04322 0.86190 1.03196 0.51754 0.25579 0.51437 0.00275 0.00038 0.00350 0.00729 0.00447</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.873989 -0.573910 -0.777585 -0.211354 0.215111 0.183954 0.190347 0.249737 0.182529 -0.230699 -0.068540 -0.409637 0.173482 0.169903 0.196938 -0.788843 0.183727 0.189788 0.195332 0.350100 -0.023818 -0.090292 -0.028342 -0.606335 0.162702 -0.380816 0.249000 0.173524 -0.403477 0.234473 -0.416715 0.166732 0.172912 0.132937 -0.319501 0.180499 0.144438 0.170789 0.136431 0.050491</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
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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">83 84 85 86 87 88 89 90 91 92</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">-0.356951 -0.343387 -0.333042 -0.309573 -0.280753 -0.005268 0.037875 0.044142 0.046376 0.048259</array>
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                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.728486546277D+03</scalar>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1753</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0941 10.5700 -3.6146</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1240 6.4477 -7.5717 -2.0941 10.5700 -3.6146</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1356.0089 -1050.6124 38.6322 490.3505 -366.6721 -41.6734 470.2416 -368.0283 -8.6037 16.9816</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12654.5597 -9495.4844 -2322.6045 3629.2998 -363.1590 3718.5818 812.5605 -626.3050 887.5298 -4033.3113 -2500.7545 -1971.7850 233.7367 -161.7527 1130.3902</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1733.9277872</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.479E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.114E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.835668,4.7936966,-5.6293647,-1.5568861,7.8585685,-2.6873702</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H18B1Cl2N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3424249 1.0980871 -0.4874753</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
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                        y3="1.4188847"
                        z3="1.01775848">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002294 0.000002085 0.000000365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001654 0.000000844 -0.000001353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000625 0.000000691 -0.000001009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000923 0.000000042 -0.000001163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001350 -0.000000450 -0.000000982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003930 0.000000522 -0.000000080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001316 0.000000929 -0.000000493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001150 0.000001797 -0.000002273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000423 -0.000000400 -0.000002145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000251 0.000001474 -0.000002245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003612 0.000000504 -0.000002062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001019 0.000000711 -0.000003992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001070 0.000000154 -0.000002697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001336 0.000001599 -0.000003424</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001247 -0.000000181 -0.000002086</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000013 0.000000724 -0.000001520</array>
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                        <array dataType="xsd:double" id="a1.16" size="3">0.000000729 0.000001142 -0.000002003</array>
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                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000202 0.000000395 -0.000001352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000645 0.000000324 -0.000000776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000798 -0.000000002 -0.000000229</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000525 -0.000001908 0.000002295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001914 -0.000002068 0.000000477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006324 0.000005260 -0.000003576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002085 -0.000000571 -0.000000539</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001134 -0.000000053 -0.000001330</array>
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                        <array dataType="xsd:double" id="a1.28" size="3">0.000006451 -0.000000386 0.000000413</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000624 -0.000000464 0.000000252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000208 0.000000131 0.000002437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000947 -0.000000280 0.000002720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002215 0.000001634 0.000001156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000073 -0.000002372 0.000002459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000505 -0.000001773 0.000003154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001751 -0.000001894 0.000003357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001455 -0.000001122 0.000002813</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001173 0.000001598 0.000001606</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-0.71777566"
                        y3="1.24482987"
                        z3="1.2378213"/>
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                        id="a3"
                        x3="0.1899978"
                        y3="2.2445566"
                        z3="0.93195334"/>
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                        id="a4"
                        x3="-0.2596031"
                        y3="3.44318741"
                        z3="0.39063089"/>
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                        id="a5"
                        x3="-1.61132171"
                        y3="3.66286966"
                        z3="0.14709124"/>
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                        id="a6"
                        x3="-2.50275886"
                        y3="2.63426331"
                        z3="0.45316459"/>
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                        x3="-0.36154128"
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                        z3="1.65681877"/>
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                        x3="1.24762844"
                        y3="2.09387818"
                        z3="1.11196251"/>
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                        x3="0.46200779"
                        y3="4.21582847"
                        z3="0.15584102"/>
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                        x3="-2.19184181"
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                        z3="-0.37389945"/>
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                        x3="-3.83064666"
                        y3="2.7812286"
                        z3="0.16891658"/>
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                        id="a12"
                        x3="-1.13714562"
                        y3="5.8398464"
                        z3="-1.06267566"/>
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                        x3="-1.57846464"
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                        x3="-0.34351122"
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                        x3="-0.68996001"
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                        z3="-1.92046017"/>
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                        z3="-0.93708129"/>
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                        z3="-3.23985608"/>
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                        x3="-7.32723385"
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                        z3="-1.79112658"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.81907095"
                        y3="2.09691136"
                        z3="-2.4560914"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.39598653"
                        y3="1.24529425"
                        z3="-3.11315627"/>
                  <atom elementType="Cl"
                        id="a39"
                        x3="-4.58171009"
                        y3="0.59384408"
                        z3="2.28692706"/>
                  <atom elementType="Cl"
                        id="a40"
                        x3="-2.62370828"
                        y3="-1.40162741"
                        z3="1.20324816"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.90499999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H18BCl2NO/c1-17(2)11-7-5-9-13(18(19)20)15(11)22-16-12(17)8-6-10-14(16)21(3)4/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,39,40,30,11/E:(1,2)(3,4)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBNCHHHCHHHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;/rC:-2.0917,1.4189,1.0178;-.7178,1.2448,1.2378;.19,2.2446,.932;-.2596,3.4432,.3906;-1.6113,3.6629,.1471;-2.5028,2.6343,.4532;-.3615,.3105,1.6568;1.2476,2.0939,1.112;.462,4.2158,.1558;-2.1918,4.9725,-.3739;-3.8306,2.7812,.1689;-1.1371,5.8398,-1.0627;-1.5785,6.7778,-1.4051;-.3435,6.1087,-.3625;-.69,5.3312,-1.9205;-2.7717,5.7587,.8262;-1.9746,6.0069,1.5327;-3.2331,6.6863,.4766;-3.5299,5.1774,1.3554;-3.3403,4.6055,-1.3083;-4.1489,3.539,-.9371;-3.6463,5.2899,-2.4845;-5.2924,3.1606,-1.6618;-4.7466,4.9183,-3.2399;-3.0262,6.1131,-2.8146;-5.5694,3.8769,-2.8272;-4.979,5.4523,-4.1542;-6.4342,3.6163,-3.4238;-3.0671,.2936,1.4434;-6.0724,2.0759,-1.2174;-6.7569,2.3003,.0518;-7.5997,3.0013,-.0636;-7.1446,1.3493,.4239;-6.0659,2.6956,.793;-6.9495,1.4686,-2.1995;-7.3272,.5287,-1.7911;-7.8191,2.0969,-2.4561;-6.396,1.2453,-3.1132;-4.5817,.5938,2.2869;-2.6237,-1.4016,1.2032;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE5251</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cl_xanthene</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.091734"
                        y3="1.418885"
                        z3="1.017758">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.717776"
                        y3="1.24483"
                        z3="1.237821">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="0.189998"
                        y3="2.244557"
                        z3="0.931953">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.259603"
                        y3="3.443187"
                        z3="0.390631">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.611322"
                        y3="3.66287"
                        z3="0.147091">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.502759"
                        y3="2.634263"
                        z3="0.453165">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.361541"
                        y3="0.310507"
                        z3="1.656819">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="1.247628"
                        y3="2.093878"
                        z3="1.111963">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="0.462008"
                        y3="4.215828"
                        z3="0.155841">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.191842"
                        y3="4.972528"
                        z3="-0.373899">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.830647"
                        y3="2.781229"
                        z3="0.168917">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.137146"
                        y3="5.839846"
                        z3="-1.062676">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.578465"
                        y3="6.777787"
                        z3="-1.405057">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.343511"
                        y3="6.108671"
                        z3="-0.362463">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.68996"
                        y3="5.331172"
                        z3="-1.92046">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.771654"
                        y3="5.758706"
                        z3="0.826175">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a17"
                        x3="-1.974557"
                        y3="6.006905"
                        z3="1.532699">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.233127"
                        y3="6.686309"
                        z3="0.476623">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.529897"
                        y3="5.177404"
                        z3="1.355407">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.340251"
                        y3="4.605508"
                        z3="-1.308341">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.148921"
                        y3="3.538956"
                        z3="-0.937081">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.646262"
                        y3="5.289876"
                        z3="-2.484519">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a23"
                        x3="-5.292426"
                        y3="3.160645"
                        z3="-1.661776">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.746615"
                        y3="4.918345"
                        z3="-3.239856">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.026195"
                        y3="6.113088"
                        z3="-2.814575">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.569424"
                        y3="3.876877"
                        z3="-2.82723">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.979009"
                        y3="5.452348"
                        z3="-4.154214">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.434164"
                        y3="3.616299"
                        z3="-3.423782">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a29"
                        x3="-3.06709"
                        y3="0.293563"
                        z3="1.443432">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a30"
                        x3="-6.072428"
                        y3="2.075885"
                        z3="-1.217352">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.756898"
                        y3="2.300289"
                        z3="0.051757">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.599653"
                        y3="3.001251"
                        z3="-0.063621">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.144558"
                        y3="1.349283"
                        z3="0.42386">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.065869"
                        y3="2.695621"
                        z3="0.793045">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a35"
                        x3="-6.949526"
                        y3="1.468646"
                        z3="-2.199454">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.327234"
                        y3="0.528741"
                        z3="-1.791127">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.819071"
                        y3="2.096911"
                        z3="-2.456091">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.395987"
                        y3="1.245294"
                        z3="-3.113156">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a39"
                        x3="-4.58171"
                        y3="0.593844"
                        z3="2.286927">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a40"
                        x3="-2.623708"
                        y3="-1.401627"
                        z3="1.203248">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
               </bondArray>
               <formula concise="C17H18BCl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.90499999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H18BCl2NO/c1-17(2)11-7-5-9-13(18(19)20)15(11)22-16-12(17)8-6-10-14(16)21(3)4/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,39,40,30,11/E:(1,2)(3,4)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBNCHHHCHHHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;/rC:-2.0917,1.4189,1.0178;-.7178,1.2448,1.2378;.19,2.2446,.932;-.2596,3.4432,.3906;-1.6113,3.6629,.1471;-2.5028,2.6343,.4532;-.3615,.3105,1.6568;1.2476,2.0939,1.112;.462,4.2158,.1558;-2.1918,4.9725,-.3739;-3.8306,2.7812,.1689;-1.1371,5.8398,-1.0627;-1.5785,6.7778,-1.4051;-.3435,6.1087,-.3625;-.69,5.3312,-1.9205;-2.7717,5.7587,.8262;-1.9746,6.0069,1.5327;-3.2331,6.6863,.4766;-3.5299,5.1774,1.3554;-3.3403,4.6055,-1.3083;-4.1489,3.539,-.9371;-3.6463,5.2899,-2.4845;-5.2924,3.1606,-1.6618;-4.7466,4.9183,-3.2399;-3.0262,6.1131,-2.8146;-5.5694,3.8769,-2.8272;-4.979,5.4523,-4.1542;-6.4342,3.6163,-3.4238;-3.0671,.2936,1.4434;-6.0724,2.0759,-1.2174;-6.7569,2.3003,.0518;-7.5997,3.0013,-.0636;-7.1446,1.3493,.4239;-6.0659,2.6956,.793;-6.9495,1.4686,-2.1995;-7.3272,.5287,-1.7911;-7.8191,2.0969,-2.4561;-6.396,1.2453,-3.1132;-4.5817,.5938,2.2869;-2.6237,-1.4016,1.2032;</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">cl_xanthene</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 31 31 31 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 31 35 32 33 34 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4023 1.4017 1.5488 1.3846 1.0842 1.3899 1.0834 1.3909 1.083 1.3951 1.5243 1.3659 1.5294 1.5474 1.5254 1.3779 1.0917 1.092 1.0929 1.0937 1.0934 1.0922 1.389 1.3948 1.4057 1.3854 1.0822 1.3957 1.4081 1.3899 1.0841 1.0824 1.7595 1.7686 1.4593 1.45 1.1022 1.0923 1.0878 1.0922 1.103 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 39 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 40 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">117.2661 118.927 123.7806 121.204 119.3108 119.4851 119.7772 120.1937 120.0291 121.2479 118.9571 119.7949 117.7808 124.446 117.7161 122.7022 117.5277 119.7489 112.2423 108.309 106.8202 108.6358 112.3186 108.3755 116.7921 110.4693 110.6114 111.8196 106.4638 108.6108 108.6915 110.0728 109.9514 111.4392 108.7589 108.2839 108.2654 117.3444 124.3129 118.3218 120.1529 116.9822 122.8519 120.1611 120.3136 119.5252 116.9902 119.6867 123.2958 120.6146 119.869 119.5104 120.992 119.6854 119.3217 123.3575 120.08 116.3912 114.5735 116.3549 111.6981 111.4316 109.1985 110.5223 108.5413 109.0216 108.0421 108.4433 113.3221 110.2393 107.73 108.197 108.7599</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 23 23 23 35 35 35 23 23 23 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">3 7 3 7 5 11 5 11 39 40 39 40 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">1.1803 -178.9301 -177.0237 2.8658 -1.8117 176.5069 176.2971 -5.3843 135.7241 -39.3435 -42.3552 142.5772 -0.3126 179.7826 179.798 -0.1068 -0.0101 -179.9625 179.8948 -0.0576 -0.5654 176.6154 179.3866 -3.4326 1.5153 -176.7673 -175.8587 5.8587 20.307 -99.6249 143.8286 -162.5106 77.5575 -38.9889 -146.4212 31.9492 -178.7946 -61.1758 60.1156 -59.0531 58.5658 179.8571 60.8189 178.4378 -60.2709 62.5402 -177.6651 -57.6144 -59.6247 60.17 -179.7794 178.0772 -62.1282 57.9225 38.8403 -142.853 162.3147 -19.3786 -77.662 100.6447 -32.0565 146.6743 -5.8822 175.4641 175.7066 -2.9471 -177.1517 2.9376 1.1397 -178.7711 -176.2201 1.9421 2.4736 -179.3642 1.0143 -179.8853 -179.0743 0.0261 -0.2162 179.4439 -178.306 1.3541 66.5707 -160.567 -115.3886 17.4737 -1.4851 178.8536 179.4113 -0.25 72.7262 -167.3791 -48.6596 -62.2913 57.6035 176.323 168.2201 -72.2181 49.9377 -57.6232 61.9386 -175.9056</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="114">0.00230 0.00337 0.00356 0.00488 0.00531 0.00645 0.00909 0.01072 0.01211 0.01432 0.01554 0.01616 0.01783 0.01826 0.01914 0.02050 0.02106 0.02262 0.02363 0.02438 0.02567 0.02682 0.02786 0.02896 0.02941 0.03153 0.04497 0.04556 0.04602 0.04750 0.05010 0.05235 0.06083 0.06190 0.06283 0.06308 0.06481 0.07614 0.11047 0.11323 0.11679 0.11987 0.12176 0.12310 0.12414 0.12596 0.12664 0.12784 0.13168 0.13379 0.14048 0.15038 0.15106 0.15976 0.16201 0.16561 0.16693 0.17152 0.17676 0.17871 0.18157 0.18735 0.19067 0.19325 0.19414 0.19788 0.20045 0.21031 0.21207 0.22068 0.22922 0.24926 0.25373 0.26622 0.27660 0.27969 0.28913 0.29429 0.29810 0.31098 0.31260 0.32530 0.33671 0.33790 0.33966 0.34044 0.34137 0.34164 0.34215 0.34361 0.34557 0.34755 0.35277 0.35777 0.36023 0.36206 0.36381 0.36548 0.36716 0.37111 0.37303 0.37855 0.38133 0.39786 0.41249 0.43984 0.46355 0.47101 0.47620 0.48156 0.48678 0.51139 0.51665 0.55574</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 72.98 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">0.00011008 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="217">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000009 0.000001 0.000445 0.000110</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.818351e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 31 31 31 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 31 35 32 33 34 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4023 1.4017 1.5488 1.3846 1.0842 1.3899 1.0834 1.3909 1.083 1.3951 1.5243 1.3659 1.5294 1.5474 1.5254 1.3779 1.0917 1.092 1.0929 1.0937 1.0934 1.0922 1.389 1.3948 1.4057 1.3854 1.0822 1.3957 1.4081 1.3899 1.0841 1.0824 1.7595 1.7686 1.4593 1.45 1.1022 1.0923 1.0878 1.0922 1.103 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 39 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 40 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">117.2661 118.927 123.7806 121.204 119.3108 119.4851 119.7772 120.1937 120.0291 121.2479 118.9571 119.7949 117.7808 124.446 117.7161 122.7022 117.5277 119.7489 112.2423 108.309 106.8202 108.6358 112.3186 108.3755 116.7921 110.4693 110.6114 111.8196 106.4638 108.6108 108.6915 110.0728 109.9514 111.4392 108.7589 108.2839 108.2654 117.3444 124.3129 118.3218 120.1529 116.9822 122.8519 120.1611 120.3136 119.5252 116.9902 119.6867 123.2958 120.6146 119.869 119.5104 120.992 119.6854 119.3217 123.3575 120.08 116.3912 114.5735 116.3549 111.6981 111.4316 109.1985 110.5223 108.5413 109.0216 108.0421 108.4433 113.3221 110.2393 107.73 108.197 108.7599</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 23 23 23 35 35 35 23 23 23 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">3 7 3 7 5 11 5 11 39 40 39 40 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">1.1803 -178.9301 -177.0237 2.8658 -1.8117 176.5069 176.2971 -5.3843 135.7241 -39.3435 -42.3552 142.5772 -0.3126 179.7826 179.798 -0.1068 -0.0101 -179.9625 179.8948 -0.0576 -0.5654 176.6154 179.3866 -3.4326 1.5153 -176.7673 -175.8587 5.8587 20.307 -99.6249 143.8286 -162.5106 77.5575 -38.9889 -146.4212 31.9492 -178.7946 -61.1758 60.1156 -59.0531 58.5658 179.8571 60.8189 178.4378 -60.2709 62.5402 -177.6651 -57.6144 -59.6247 60.17 -179.7794 178.0772 -62.1282 57.9225 38.8403 -142.853 162.3147 -19.3786 -77.662 100.6447 -32.0565 146.6743 -5.8822 175.4641 175.7066 -2.9471 -177.1517 2.9376 1.1397 -178.7711 -176.2201 1.9421 2.4736 -179.3642 1.0143 -179.8853 -179.0743 0.0261 -0.2162 179.4439 -178.306 1.3541 66.5707 -160.567 -115.3886 17.4737 -1.4851 178.8536 179.4113 -0.25 72.7262 -167.3791 -48.6596 -62.2913 57.6035 176.323 168.2201 -72.2181 49.9377 -57.6232 61.9386</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.402314 0.000000 2.428044 1.384580 0.000000 2.801392 2.400089 1.389923 0.000000 2.454450 2.799113 2.423298 1.390940 0.000000 1.401732 2.394238 2.762616 2.385376 1.395124 0.000000 2.151852 1.084169 2.137797 3.380431 3.883242 3.381337 0.000000 3.408201 2.144653 1.083370 2.147720 3.400927 3.845964 2.463069 0.000000 3.884250 3.374819 2.135943 1.082969 2.145818 3.373365 4.264118 2.456429 0.000000 3.817737 4.320445 3.849706 2.580104 1.524349 2.499637 5.404467 4.724867 2.810007 0.000000 2.366502 3.632223 4.127448 3.638640 2.388131 1.365900 4.511431 5.210630 4.526050 2.789646 0.000000 4.978388 5.155806 4.320412 2.937032 2.535273 3.799794 6.210540 4.944540 2.584475 1.529391 4.257571 0.000000 5.903500 6.191866 5.398079 4.010417 3.480367 4.634231 7.258216 6.021727 3.628162 2.167597 4.849969 1.091659 0.000000 5.191858 5.133998 4.109930 2.771099 2.801594 4.171223 6.139750 4.563356 2.121403 2.169626 4.849160 1.091980 1.749237 0.000000 5.089606 5.164659 4.293924 3.015101 2.811922 4.024133 6.173480 4.840445 2.623366 2.185435 4.553199 1.092941 1.774198 1.775355 0.000000 4.396935 4.976238 4.596936 3.444086 2.489991 3.158098 6.015105 5.446767 3.645050 1.547397 3.227820 2.499192 2.727751 2.726026 3.472786 0.000000 4.618314 4.933944 4.381946 3.289078 2.747062 3.580378 5.921670 5.086381 3.322731 2.179970 3.963579 2.732240 3.062933 2.502460 3.745813 1.093684 0.000000 5.416767 6.042856 5.626213 4.400804 3.446742 4.117409 7.091525 6.447577 4.456478 2.178235 3.962495 2.734790 2.507388 3.063921 3.748347 1.093431 1.777888 0.000000 4.038414 4.836010 4.755894 3.825327 2.726678 2.887320 5.815154 5.691410 4.277720 2.196103 2.690700 3.465720 3.740251 3.737833 4.338225 1.092214 1.771606 1.771194 0.000000 4.138127 4.965327 4.801632 3.705116 2.448682 2.773103 6.009319 5.763227 4.093025 1.525362 2.398076 2.537246 2.798579 3.483480 2.815195 2.491852 3.449717 2.743593 2.731041 0.000000 3.542332 4.665402 4.898467 4.110813 2.762281 2.336900 5.612080 5.950595 4.786784 2.490474 1.377926 3.792185 4.161283 4.627609 4.017895 3.151702 4.113204 3.569744 2.884997 1.388997 0.000000 5.446749 6.228503 5.971862 4.811050 3.703175 4.121876 7.261831 6.862889 5.000296 2.582782 3.656231 2.935945 2.766750 4.010201 3.009915 3.456217 4.409849 3.299859 3.843335 1.394775 2.390178 0.000000 4.523059 5.745036 6.133810 5.442565 4.132162 3.540098 6.591660 7.183588 6.126227 3.815124 2.373224 4.980301 5.190678 5.905153 5.095174 4.392506 5.414252 4.609096 4.034504 2.454289 1.405669 2.814318 0.000000 6.117344 7.055201 6.994518 5.957332 4.783063 4.887773 8.027358 7.927603 6.257319 3.839728 4.126257 4.314806 4.106238 5.392921 4.285754 4.597748 5.625527 4.385038 4.760668 2.409664 2.750041 1.385405 2.424408 0.000000 6.131521 6.741710 6.272632 5.005572 4.095962 4.801493 7.795107 7.059555 4.958884 2.820270 4.544189 2.590815 2.127085 3.634510 2.620845 3.666803 4.473926 3.347146 4.303252 2.154106 3.378114 1.082173 3.896367 2.137317 0.000000 5.737594 6.854984 7.068724 6.223898 4.955699 4.659346 7.742592 8.072702 6.737341 4.315940 3.633275 5.158681 5.134745 6.194040 5.171689 4.971535 6.038963 4.926117 4.831717 2.794125 2.388447 2.410927 1.395707 1.389938 3.386563 0.000000 7.166204 8.058248 7.929543 6.853111 5.748458 5.941494 9.029266 8.819464 7.050547 4.721155 5.209901 4.946481 4.569284 6.024614 4.837383 5.456239 6.455637 5.100531 5.703634 3.391409 3.834065 2.142543 3.400350 1.084074 2.458595 2.142798 0.000000 6.588825 7.748000 8.045721 7.259816 6.001093 5.608124 8.580065 9.049900 7.792967 5.398004 4.514768 6.211070 6.135803 7.258075 6.180344 6.005500 7.083065 5.906333 5.806244 3.876329 3.378165 3.384594 2.148454 2.139386 4.268413 1.082383 2.453994 0.000000 1.548828 2.542924 3.831007 4.348622 3.892556 2.603455 2.714004 4.686983 5.431077 5.095240 2.897566 6.384867 7.237062 6.670429 6.507228 5.507819 5.817549 6.467572 4.906510 5.122474 4.167706 6.381801 4.776462 6.792834 7.211045 6.110676 7.848703 6.787307 0.000000 4.612298 5.949020 6.623137 6.184179 4.927646 3.980572 6.632620 7.681749 7.011696 4.915375 2.728523 6.208731 6.506829 7.057952 6.329472 5.351101 6.309378 5.673376 4.764764 3.724522 2.432901 4.221579 1.408055 3.732007 5.303741 2.467446 4.606650 2.715154 4.391868 0.000000 4.844976 6.244337 7.002658 6.605747 5.323784 4.286067 6.887384 8.077072 7.469453 5.306768 2.967824 6.734393 6.999034 7.470400 7.062834 5.333155 6.229204 5.642220 4.515621 4.340204 3.051826 5.004636 2.412692 4.661563 6.055695 3.490600 5.548563 3.730336 4.424748 1.459279 0.000000 5.831846 7.220734 7.889386 7.367359 6.028453 5.136154 7.911401 8.971048 8.155595 5.764254 3.782577 7.128796 7.233006 7.899174 7.524642 5.630707 6.574489 5.739169 4.828270 4.718630 3.599945 5.169898 2.811191 4.680122 6.178009 3.539221 5.441378 3.609339 5.490619 2.125985 1.102222 0.000000 5.088083 6.478964 7.406442 7.196398 6.003831 4.816465 6.971984 8.453207 8.133189 6.188192 3.619043 7.646172 7.987177 8.338124 7.938080 6.223114 7.046409 6.617093 5.346781 5.298704 3.952299 6.018722 3.325853 5.648995 7.081117 4.409009 6.517937 4.521987 4.333568 2.090691 1.092316 1.781501 0.000000 4.180227 5.559202 6.273646 5.868008 4.603892 3.579810 6.242935 7.345138 6.732774 4.642646 2.322302 6.133692 6.452328 6.762359 6.573404 4.498382 5.315123 4.904095 3.592583 3.936049 2.716476 4.829812 2.615455 4.790117 5.825258 3.840340 5.766817 4.331850 3.896865 2.103762 1.087803 1.783193 1.764226 0.000000 5.826755 7.120370 7.834574 7.440593 6.230354 5.307428 7.720989 8.862829 8.247743 6.184286 4.130310 7.360939 7.593836 8.279118 7.360646 6.709222 7.699031 6.942407 6.171368 4.864242 3.704478 5.059112 2.428567 4.223230 6.110789 2.845762 4.855297 2.525270 5.452040 1.450022 2.407631 2.708011 2.633261 3.352815 0.000000 6.007716 7.305631 8.177283 7.950187 6.800816 5.722380 7.775399 9.187265 8.835020 6.937437 4.597999 8.188753 8.499881 9.052573 8.193502 7.413239 8.349207 7.734342 6.777205 5.722687 4.460096 6.057950 3.329278 5.294056 7.122592 3.920896 5.944767 3.605018 5.354110 2.073019 2.619138 3.028497 2.369140 3.600604 1.092162 0.000000 6.732736 8.049809 8.697461 8.189129 6.911218 6.084052 8.701840 9.743514 8.938024 6.653601 4.823535 7.784555 7.871495 8.738506 7.846755 7.046873 8.084358 7.119990 6.512601 5.260248 4.225741 5.254347 2.854190 4.244379 6.263373 2.892566 4.712593 2.272208 6.406221 2.141419 2.731094 2.567077 3.050907 3.740195 1.103036 1.772919 0.000000 5.968348 7.153537 7.793371 7.400166 6.274305 5.459405 7.748614 8.774769 8.157359 6.250651 4.439827 7.278035 7.532237 8.237184 7.118684 7.001785 7.987863 7.245332 6.606362 4.887322 3.878851 4.931005 2.644413 4.028372 5.927906 2.773119 4.559707 2.391570 5.722747 2.094909 3.355584 3.719121 3.616857 4.179812 1.091395 1.768738 1.783860 0.000000 2.914011 4.056402 5.227810 5.513194 4.777135 3.442097 4.276347 6.132849 6.565012 5.653702 3.136035 7.113747 7.803293 7.442776 7.435731 5.664441 6.055356 6.497230 4.794065 5.528166 4.388077 6.759769 4.762965 7.019532 7.675090 6.156987 8.077822 6.721534 1.759468 4.086400 3.555191 4.519808 3.257284 2.975210 5.147761 4.916570 5.935987 5.733837 0.000000 2.876229 3.261520 4.613589 5.451749 5.271577 4.106783 2.873070 5.216717 6.494191 6.580559 4.474687 7.731961 8.648619 8.003457 7.669910 7.171781 7.444211 8.143346 6.642889 6.550358 5.596128 7.708532 6.012050 8.011863 8.530876 7.265301 9.012592 7.817197 1.768600 5.463156 5.666867 6.763898 5.349115 5.366953 6.207218 5.900488 7.254125 6.314081 2.998339 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3045008 0.2294267 0.1516533</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">-1733.92778719</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=1111111111111111111111111111111111111111</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   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  0 Test12= 4.63D-14 1.00D-09 XBig12= 1.32D+02 2.93D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    59 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  1 Test12= 4.63D-14 1.00D-09 XBig12= 1.29D+01 3.60D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  2 Test12= 4.63D-14 1.00D-09 XBig12= 3.71D-01 6.89D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  3 Test12= 4.63D-14 1.00D-09 XBig12= 4.90D-03 7.45D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  4 Test12= 4.63D-14 1.00D-09 XBig12= 5.23D-05 7.02D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  5 Test12= 4.63D-14 1.00D-09 XBig12= 4.95D-07 5.46D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  6 Test12= 4.63D-14 1.00D-09 XBig12= 4.18D-09 5.06D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">57 vectors produced by pass  7 Test12= 4.63D-14 1.00D-09 XBig12= 2.89D-11 4.15D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  8 Test12= 4.63D-14 1.00D-09 XBig12= 1.85D-13 2.54D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 4.63D-14 1.00D-09 XBig12= 1.16D-15 2.32D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   904 with   123 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      282.34 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">83 84 85 86 87 88 89 90 91 92</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">-0.356951 -0.343387 -0.333042 -0.309573 -0.280753 -0.005268 0.037875 0.044142 0.046375 0.048259</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.336756 1.282290 1.242780 1.525772 1.591392 1.309408 0.162328 0.347696 1.031072 0.258093</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.728486546348D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT149171S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jun  5 16:12:21 2023</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-10.35055 -10.32875 -10.32273 -10.30756 -10.30520 -10.30436 -10.30381 -10.30214 -10.29921 -10.29492 -10.29451 -10.28870 -10.28757 -10.28741 -10.28082 -10.27872 -9.59449 -9.59306 -7.34102 -7.33963 -7.33589 -7.33439 -7.33401 -7.33251 -6.95812 -1.20699 -1.04717 -0.98287 -0.97154 -0.96116 -0.92690 -0.92465 -0.87648 -0.85871 -0.84385 -0.83203 -0.81015 -0.79594 -0.75922 -0.74504 -0.73549 -0.70207 -0.67592 -0.65485 -0.65053 -0.61563 -0.59598 -0.58191 -0.57443 -0.57183 -0.56628 -0.55546 -0.54798 -0.54006 -0.53665 -0.52662 -0.51727 -0.50886 -0.49777 -0.48854 -0.48303 -0.47941 -0.47726 -0.47466 -0.47051 -0.46240 -0.45867 -0.45138 -0.45000 -0.44857 -0.44431 -0.43157 -0.41933 -0.41436 -0.40982 -0.39885 -0.39103 -0.35695 -0.34339 -0.33304 -0.30957 -0.28075</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">83 84 85 86 87 88 89 90 91 92</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.35695 -0.34339 -0.33304 -0.30957 -0.28075 -0.00527 0.03788 0.04414 0.04638 0.04826</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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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">7   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   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">9   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">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>
                           <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>
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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">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  O  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">3PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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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">19  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">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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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">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">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">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  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">39  Cl 1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D+1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  Cl 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">8PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13D-2</scalar>
                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="626">1.10433 0.88481 0.23388 0.22157 0.18674 0.74752 0.54128 0.51991 0.47120 0.43346 0.17598 0.19834 0.33662 -0.41123 -0.30454 -0.07512 -0.19198 0.00572 0.00909 0.00660 0.01489 0.01695 1.10446 0.88466 0.23387 0.22693 0.17370 0.75873 0.52746 0.51630 0.43558 0.45756 0.16070 0.27268 0.34239 0.39364 -0.04281 0.04310 0.02399 0.00418 0.01274 0.00670 0.01938 0.01797 1.10437 0.88471 0.23182 0.22864 0.18183 0.75200 0.52156 0.51852 0.45481 0.44550 0.24691 0.18816 0.33931 0.33379 0.08961 0.15022 0.04773 0.00614 0.00637 0.00964 0.02026 0.01570 1.10443 0.88464 0.23463 0.22767 0.17518 0.75802 0.52699 0.51610 0.43886 0.46565 0.20019 0.24107 0.32346 -0.23583 0.07179 0.19075 0.02847 0.00621 0.01057 0.00679 0.01510 0.02061 1.10438 0.88473 0.23696 0.21872 0.18291 0.75326 0.52876 0.50893 0.45888 0.38793 0.19198 0.18451 0.35072 -0.37250 -0.00187 -0.01456 0.11366 0.00590 0.01264 0.00894 0.01666 0.02336 1.10460 0.88457 0.18910 0.23757 0.19121 0.76328 0.46034 0.53339 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                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H Cl Cl</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">0.873989 -0.573910 -0.777585 -0.211354 0.215111 0.183954 0.190347 0.249737 0.182529 -0.230699 -0.068540 -0.409637 0.173482 0.169903 0.196938 -0.788843 0.183727 0.189788 0.195332 0.350100 -0.023818 -0.090292 -0.028342 -0.606335 0.162702 -0.380816 0.249000 0.173524 -0.403477 0.234473 -0.416715 0.166732 0.172912 0.132937 -0.319501 0.180499 0.144438 0.170789 0.136431 0.050491</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 10 11 12 16 20 21 22 23 24 26 29 30 31 35 39 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">C C C C C C C O C C C C C C C C B N C C Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.873989 -0.383562 -0.527848 -0.028826 0.215111 0.183954 -0.230699 -0.068540 0.130685 -0.219996 0.350100 -0.023818 0.072410 -0.028342 -0.357335 -0.207292 -0.403477 0.234473 0.055866 0.176225 0.136431 0.050491</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
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                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">288.337 18.331 279.645 12.007 -33.249 236.273</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.3618 -5.0615 -0.0016 0.0020 0.0020 8.7098 20.7355 30.9836 53.8963</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H18BCl2NO/c1-17(2)11-7-5-9-13(18(19)20)15(11)22-16-12(17)8-6-10-14(16)21(3)4/h5-10H,1-4H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
