<?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-IRENE4322</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cl_xanthene_h2</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-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)</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="-1.45611"
                        y3="-1.35927"
                        z3="-0.15725"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.70998"
                        y3="-2.63453"
                        z3="-0.66942"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.68622"
                        y3="-3.56458"
                        z3="-0.81652"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.62496"
                        y3="-3.23477"
                        z3="-0.48494"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.92504"
                        y3="-1.98012"
                        z3="0.03497"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.14094"
                        y3="-1.10391"
                        z3="0.21222"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.71666"
                        y3="-2.89182"
                        z3="-0.97963"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.9035"
                        y3="-4.54859"
                        z3="-1.21584"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.41201"
                        y3="-3.96213"
                        z3="-0.64435"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.32029"
                        y3="-1.47494"
                        z3="0.4190"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.12538"
                        y3="0.15373"
                        z3="0.7143"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.42679"
                        y3="-2.30778"
                        z3="-0.22809"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.40972"
                        y3="-1.93465"
                        z3="0.06808"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.3698"
                        y3="-3.34554"
                        z3="0.10725"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.36113"
                        y3="-2.2905"
                        z3="-1.31894"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.47284"
                        y3="-1.54365"
                        z3="1.95608"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.39744"
                        y3="-2.58149"
                        z3="2.2913"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.44835"
                        y3="-1.1495"
                        z3="2.25403"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.69742"
                        y3="-0.96417"
                        z3="2.46089"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.38412"
                        y3="-0.01178"
                        z3="-0.01791"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.22876"
                        y3="0.73493"
                        z3="0.17084"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.4690"
                        y3="0.63224"
                        z3="-0.60583"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.0919"
                        y3="2.05632"
                        z3="-0.24212"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.37481"
                        y3="1.96934"
                        z3="-0.98354"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.3915"
                        y3="0.09563"
                        z3="-0.78231"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.19181"
                        y3="2.68345"
                        z3="-0.81377"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.2301"
                        y3="2.4589"
                        z3="-1.43715"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.13302"
                        y3="3.71191"
                        z3="-1.15058"/>
                  <atom elementType="B"
                        id="a29"
                        x3="-2.52867"
                        y3="-0.18948"
                        z3="-0.06035"/>
                  <atom elementType="N"
                        id="a30"
                        x3="-0.22763"
                        y3="2.63578"
                        z3="-0.10318"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.50833"
                        y3="3.05035"
                        z3="1.28974"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.1469"
                        y3="3.87966"
                        z3="1.57822"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.54922"
                        y3="3.36485"
                        z3="1.35579"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.35657"
                        y3="2.20379"
                        z3="1.95386"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.50484"
                        y3="3.73169"
                        z3="-1.04279"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.56783"
                        y3="3.96819"
                        z3="-0.97863"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.06998"
                        y3="4.63217"
                        z3="-0.8000"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.27275"
                        y3="3.41014"
                        z3="-2.0576"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.8526"
                        y3="0.95318"
                        z3="-0.59808"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.19617"
                        y3="1.5848"
                        z3="-0.38292"/>
                  <atom elementType="Cl"
                        id="a41"
                        x3="-3.97799"
                        y3="-0.34319"
                        z3="-1.1725"/>
                  <atom elementType="Cl"
                        id="a42"
                        x3="-2.98672"
                        y3="0.39094"
                        z3="1.61711"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" 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 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" 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 a39" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
               </bondArray>
               <formula concise="C17H20BCl2NO"/>
               <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/C17H19BCl2NO.H/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;/h5-10,18H,1-4H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,41,42,30,11;40/E:(1,2)(3,4)(19,20);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4;/rA:42nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHHH0ClCl/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;s29;/rC:-1.4561,-1.3593,-.1573;-1.71,-2.6345,-.6694;-.6862,-3.5646,-.8165;.625,-3.2348,-.4849;.925,-1.9801,.035;-.1409,-1.1039,.2122;-2.7167,-2.8918,-.9796;-.9035,-4.5486,-1.2158;1.412,-3.9621,-.6443;2.3203,-1.4749,.419;.1254,.1537,.7143;3.4268,-2.3078,-.2281;4.4097,-1.9346,.0681;3.3698,-3.3455,.1072;3.3611,-2.2905,-1.3189;2.4728,-1.5436,1.9561;2.3974,-2.5815,2.2913;3.4484,-1.1495,2.254;1.6974,-.9642,2.4609;2.3841,-.0118,-.0179;1.2288,.7349,.1708;3.469,.6322,-.6058;1.0919,2.0563,-.2421;3.3748,1.9693,-.9835;4.3915,.0956,-.7823;2.1918,2.6835,-.8138;4.2301,2.4589,-1.4371;2.133,3.7119,-1.1506;-2.5287,-.1895,-.0604;-.2276,2.6358,-.1032;-.5083,3.0503,1.2897;.1469,3.8797,1.5782;-1.5492,3.3649,1.3558;-.3566,2.2038,1.9539;-.5048,3.7317,-1.0428;-1.5678,3.9682,-.9786;.07,4.6322,-.8;-.2727,3.4101,-2.0576;-1.8526,.9532,-.5981;-1.1962,1.5848,-.3829;-3.978,-.3432,-1.1725;-2.9867,.3909,1.6171;</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_h2.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=cl_xanthene_h2.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">cl_xanthene_h2</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H40        and H39        Dist= 1.77D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H39        and B29        Dist= 2.71D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H40        and N30        Dist= 2.75D+00.</scalar>
                     <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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">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 29 30 30 30 31 31 31 35 35 35 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">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 41 42 31 35 40 32 33 34 36 37 38 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3975 1.3898 1.59 1.3909 1.0844 1.3921 1.0839 1.3909 1.0835 1.3912 1.5328 1.3801 1.5286 1.5462 1.5283 1.3604 1.0923 1.0921 1.093 1.0932 1.0935 1.0917 1.3885 1.3919 1.3912 1.3926 1.0817 1.3892 1.4478 1.3922 1.0849 1.0838 1.4324 1.8333 1.8332 1.4802 1.4699 1.4563 1.0956 1.0894 1.0866 1.0909 1.0956 1.0895 0.936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">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 1 39 39 41 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">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 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">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 41 42 41 42 42 31 35 40 35 40 40 32 33 34 33 34 34 36 37 38 37 38 38 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">115.9132 124.83 119.1418 121.0116 119.3407 119.6293 120.6394 119.8956 119.4478 120.3953 119.3469 120.2554 116.773 125.9693 117.2562 125.135 116.5365 118.1925 111.9179 108.9189 106.3749 108.9776 111.7378 108.8215 113.61 110.5168 110.4856 111.7399 106.7572 108.6193 108.5642 109.89 110.0516 111.47 108.6722 108.2476 108.4399 116.1819 126.6023 117.2025 119.9628 116.398 123.5246 120.4038 120.2714 119.3224 118.2324 116.1882 125.4793 121.1233 119.5611 119.303 119.4328 120.8845 119.6656 104.2191 115.7609 117.2097 102.2554 102.0558 112.5887 112.0392 114.1366 107.3888 110.9137 104.8788 106.8476 110.2661 108.6095 109.2962 109.6917 110.1988 108.7422 107.9269 111.8509 109.5835 108.6653 109.0465 109.7075 141.5346</array>
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                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">183.6678</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.7083</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">6 6 29 29 2 2 29 29 2 2 2 6 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 21 26 26 26 22 22 27 27 1 41 42 23 23 23 35 35 35 40 40 40 23 23 23 31 31 31 40 40 40 23 31 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 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 23 23 24 24 24 24 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">2 2 2 2 6 6 6 6 29 29 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 30 30 26 26 26 26 39 39 39 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">3 7 3 7 5 11 5 11 39 41 42 39 41 42 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 40 31 35 40 23 28 23 28 40 40 40 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 29 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-1.2775 -179.7103 174.7761 -3.6568 4.0572 179.7264 -172.2341 3.435 -132.3264 -20.8926 115.8002 43.6093 155.0431 -68.2641 -1.5117 -179.9935 176.9167 -1.5651 1.825 -177.6122 -179.6864 0.8763 0.6803 -178.85 -179.8876 0.5821 -3.7832 -179.3869 175.7892 0.1854 18.3176 -102.2437 140.6157 -161.2106 78.228 -38.9126 -133.1777 42.8044 -179.4536 -61.521 59.4669 -58.9264 59.0062 179.9941 61.3649 179.2975 -59.7146 62.6164 -177.7477 -57.3911 -59.7371 59.8987 -179.7447 178.1907 -62.1735 58.1831 38.8535 -139.7732 161.2653 -17.3613 -78.352 103.0213 -43.1692 133.0744 -0.1652 -176.1286 178.5952 2.6318 178.4649 -0.9659 -0.1495 -179.5802 -179.4294 -2.866 -3.3334 173.23 -1.5374 179.764 177.8987 -0.7999 1.5077 179.9992 -174.7049 3.7866 78.8917 -153.9951 -35.7575 -104.8268 22.2864 140.524 0.8322 -177.6779 179.534 1.0239 -75.1107 163.9686 47.332 66.4933 -173.2853 -54.7886 -62.333 57.8884 176.3852 -177.3292 -57.1078 61.3889 169.8333 -70.6857 51.2043 -62.4743 57.0067 178.8966 51.2873 170.7683 -67.3417 78.8603 -41.2465 -158.5232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 40 out of a maximum of 252</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="120">0.00063 0.00233 0.00298 0.00407 0.00463 0.00595 0.00689 0.00974 0.01267 0.01351 0.01568 0.01711 0.01784 0.01935 0.02044 0.02178 0.02186 0.02196 0.02197 0.02200 0.02212 0.02215 0.02226 0.02345 0.02490 0.02814 0.03834 0.04390 0.05132 0.05261 0.05415 0.05456 0.05592 0.05614 0.05663 0.06055 0.06153 0.06211 0.06264 0.06338 0.07188 0.08298 0.09008 0.12376 0.12904 0.13567 0.14394 0.15328 0.15887 0.15927 0.15967 0.15994 0.15999 0.16000 0.16002 0.16010 0.16015 0.16022 0.16030 0.16061 0.16114 0.16181 0.16409 0.16579 0.16634 0.16968 0.17757 0.17833 0.19140 0.19269 0.21944 0.22195 0.22250 0.22990 0.23674 0.23790 0.24267 0.24458 0.25657 0.26114 0.28049 0.28531 0.29569 0.30071 0.33984 0.34251 0.34314 0.34413 0.34451 0.34480 0.34558 0.34612 0.34711 0.34755 0.34848 0.34953 0.35078 0.35276 0.35448 0.35477 0.35526 0.35611 0.35803 0.35950 0.36502 0.38250 0.39522 0.42185 0.42730 0.43027 0.45029 0.45501 0.46239 0.46905 0.47101 0.47218 0.47621 0.47985 0.48438 0.50886</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.76813959e-10</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="245">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.116174e-10</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>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">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 41 42 41 42 42 31 35 40 35 40 40 32 33 34 33 34 34 36 37 38 37 38 38 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">114.6271 124.9973 119.3681 121.508 118.9061 119.5498 120.8675 119.7033 119.4018 120.1173 119.4008 120.4819 116.2279 124.7902 118.9737 126.4062 115.4141 118.1262 111.9739 108.5873 107.81 109.1856 111.3721 107.7843 116.4121 110.7127 110.5698 111.559 106.5492 108.7711 108.5178 109.7049 110.4094 111.2754 108.7635 108.043 108.5745 116.4593 126.9518 116.5033 121.8022 115.5824 122.6152 121.3718 119.9715 118.6548 120.5117 115.39 124.0838 121.0572 119.5739 119.3688 117.9313 121.4623 120.6012 110.1288 112.6901 113.6738 108.3876 104.0728 107.4175 112.9162 112.7716 106.0632 112.4147 105.8454 106.1161 109.1485 108.1579 108.2851 110.6377 110.4592 110.0838 108.0669 109.1189 108.1592 110.7227 109.8549 110.835 94.3875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.0909</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">6 6 29 29 2 2 29 29 2 2 2 6 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 21 26 26 26 22 22 27 27 1 41 42 23 23 23 35 35 35 40 40 40 23 23 23 31 31 31 40 40 40 23 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 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 23 23 24 24 24 24 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">2 2 2 2 6 6 6 6 29 29 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 30 30 26 26 26 26 39 39 39 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">3 7 3 7 5 11 5 11 39 41 42 39 41 42 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 40 31 35 40 23 28 23 28 40 40 40 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-2.5084 179.6857 165.8767 -11.9292 5.8055 -176.922 -163.2856 13.987 -111.4721 9.6852 132.203 56.405 177.5624 -59.9198 -1.4864 -179.5723 176.3055 -1.7803 2.7593 -177.3271 -179.1492 0.7644 0.114 179.0629 -179.7986 -0.8498 -4.6698 178.1236 176.3169 -0.8896 25.0812 -95.5538 147.9268 -155.9967 83.3683 -33.151 -140.6533 36.8578 -179.1745 -61.3245 59.5403 -58.8875 58.9624 179.8273 60.0232 177.8731 -61.2621 62.1044 -178.04 -57.4018 -60.2399 59.6157 -179.7461 178.6402 -61.5042 59.1341 35.2548 -148.2463 158.4683 -25.0328 -81.7872 94.7117 -34.9209 144.9269 -3.6181 176.5449 179.5079 -0.329 -175.5676 3.9285 0.9299 -179.5739 179.5903 -1.7395 -0.5633 178.1068 -0.6652 179.4482 179.8321 -0.0544 0.8383 -179.9838 -177.7111 1.4669 115.0506 -116.1616 -0.4303 -66.3327 62.455 178.1864 -0.2429 -179.4282 179.6439 0.4586 -87.8847 148.4198 34.3075 66.147 -173.4197 -54.1461 -62.8249 57.6084 176.882 -178.2419 -57.8085 61.465 171.6859 -67.8495 52.8059 -59.2669 61.1977 -178.1469 55.9862 176.4509 -62.8937 93.6031 -54.8012</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">42</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">42</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="-1.456113"
                                 y3="-1.35927"
                                 z3="-0.157248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.709979"
                                 y3="-2.634533"
                                 z3="-0.669416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.686216"
                                 y3="-3.564584"
                                 z3="-0.816524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.624959"
                                 y3="-3.23477"
                                 z3="-0.484937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.925035"
                                 y3="-1.980119"
                                 z3="0.034967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.140935"
                                 y3="-1.10391"
                                 z3="0.212224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-2.716659"
                                 y3="-2.891822"
                                 z3="-0.979633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.903499"
                                 y3="-4.548593"
                                 z3="-1.215842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.412013"
                                 y3="-3.962134"
                                 z3="-0.644354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.320293"
                                 y3="-1.474935"
                                 z3="0.418995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.125375"
                                 y3="0.153734"
                                 z3="0.714295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.426791"
                                 y3="-2.307783"
                                 z3="-0.22809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.409725"
                                 y3="-1.934645"
                                 z3="0.068077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.369802"
                                 y3="-3.345535"
                                 z3="0.107254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.361131"
                                 y3="-2.290502"
                                 z3="-1.318943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.472835"
                                 y3="-1.54365"
                                 z3="1.956082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.397443"
                                 y3="-2.581491"
                                 z3="2.291301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.448352"
                                 y3="-1.149499"
                                 z3="2.254034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.697423"
                                 y3="-0.964174"
                                 z3="2.46089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.384117"
                                 y3="-0.011778"
                                 z3="-0.017911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.228755"
                                 y3="0.734929"
                                 z3="0.170841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.468997"
                                 y3="0.632235"
                                 z3="-0.605828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.091898"
                                 y3="2.056323"
                                 z3="-0.242117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.374809"
                                 y3="1.969339"
                                 z3="-0.983539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.391501"
                                 y3="0.095631"
                                 z3="-0.782307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.191812"
                                 y3="2.683451"
                                 z3="-0.813765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.230103"
                                 y3="2.458896"
                                 z3="-1.437148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.133019"
                                 y3="3.711905"
                                 z3="-1.15058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a29"
                                 x3="-2.528667"
                                 y3="-0.189481"
                                 z3="-0.060352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a30"
                                 x3="-0.227628"
                                 y3="2.635781"
                                 z3="-0.103175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.508329"
                                 y3="3.050354"
                                 z3="1.289743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.146901"
                                 y3="3.879656"
                                 z3="1.578215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.549224"
                                 y3="3.364854"
                                 z3="1.355789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.356571"
                                 y3="2.203786"
                                 z3="1.953856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.504837"
                                 y3="3.731686"
                                 z3="-1.042788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.567831"
                                 y3="3.968187"
                                 z3="-0.978627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.069978"
                                 y3="4.632171"
                                 z3="-0.800002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.272749"
                                 y3="3.410142"
                                 z3="-2.057598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.852601"
                                 y3="0.95318"
                                 z3="-0.598077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.196167"
                                 y3="1.584795"
                                 z3="-0.382923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a41"
                                 x3="-3.977994"
                                 y3="-0.343188"
                                 z3="-1.172499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a42"
                                 x3="-2.986717"
                                 y3="0.390938"
                                 z3="1.617106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" 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 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" 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 a39" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H20BCl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.90499999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H19BCl2NO.H/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;/h5-10,18H,1-4H3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,41,42,30,11;40/E:(1,2)(3,4)(19,20);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4;/rA:42nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHHH0ClCl/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;s29;/rC:-1.4561,-1.3593,-.1572;-1.71,-2.6345,-.6694;-.6862,-3.5646,-.8165;.625,-3.2348,-.4849;.925,-1.9801,.035;-.1409,-1.1039,.2122;-2.7167,-2.8918,-.9796;-.9035,-4.5486,-1.2158;1.412,-3.9621,-.6444;2.3203,-1.4749,.419;.1254,.1537,.7143;3.4268,-2.3078,-.2281;4.4097,-1.9346,.0681;3.3698,-3.3455,.1073;3.3611,-2.2905,-1.3189;2.4728,-1.5436,1.9561;2.3974,-2.5815,2.2913;3.4484,-1.1495,2.254;1.6974,-.9642,2.4609;2.3841,-.0118,-.0179;1.2288,.7349,.1708;3.469,.6322,-.6058;1.0919,2.0563,-.2421;3.3748,1.9693,-.9835;4.3915,.0956,-.7823;2.1918,2.6835,-.8138;4.2301,2.4589,-1.4371;2.133,3.7119,-1.1506;-2.5287,-.1895,-.0604;-.2276,2.6358,-.1032;-.5083,3.0504,1.2897;.1469,3.8797,1.5782;-1.5492,3.3649,1.3558;-.3566,2.2038,1.9539;-.5048,3.7317,-1.0428;-1.5678,3.9682,-.9786;.07,4.6322,-.8;-.2727,3.4101,-2.0576;-1.8526,.9532,-.5981;-1.1962,1.5848,-.3829;-3.978,-.3432,-1.1725;-2.9867,.3909,1.6171;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.397519 0.000000 2.427096 1.390944 0.000000 2.820592 2.417902 1.392087 0.000000 2.468252 2.804944 2.414890 1.390861 0.000000 1.389752 2.362625 2.722236 2.369217 1.391206 0.000000 2.148024 1.084360 2.145207 3.395401 3.888772 3.354327 0.000000 3.405552 2.147700 1.083947 2.143954 3.391920 3.806142 2.467435 0.000000 3.903629 3.392637 2.142488 1.083479 2.151048 3.363751 4.278307 2.456039 0.000000 3.821868 4.332713 3.864225 2.605431 1.532786 2.497610 5.416144 4.744776 2.853391 0.000000 2.355817 3.613532 4.102192 3.629008 2.377871 1.380096 4.496883 5.186125 4.521254 2.749078 0.000000 4.974681 5.166037 4.340810 2.962353 2.536798 3.791023 6.216743 4.974766 2.639978 1.528624 4.224512 0.000000 5.898295 6.203589 5.422899 4.039877 3.485144 4.628110 7.266308 6.059003 3.688434 2.167995 4.809842 1.092294 0.000000 5.225387 5.187766 4.165649 2.810182 2.801155 4.166674 6.199370 4.632390 2.185874 2.167440 4.810373 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="10">O|O|O|O|O|V|V|V|V|V</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">12PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">13D 0</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13D+1</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">42  Cl 1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12PX</scalar>
                        <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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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">9.8375</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-159.8988 -115.9824 -150.2776</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4756 -0.3840 -2.2380</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.8459 26.0705 -8.2246 -4.4756 -0.3840 -2.2380</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">129.2910 74.2684 11.3990 -0.5754 0.6564 -10.3380 10.0683 18.2856 -21.1698 -9.8234</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5137.2220 -3365.8393 -1001.2148 -2.1562 -67.5215 -28.0313 8.7403 6.3730 -3.8143 -1387.1320 -1035.9940 -771.8144 -32.7597 -8.3876 -7.1019</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="-1.508182"
                                 y3="-1.420324"
                                 z3="-0.287686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.741028"
                                 y3="-2.731323"
                                 z3="-0.708511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.707418"
                                 y3="-3.659722"
                                 z3="-0.803174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.602722"
                                 y3="-3.300712"
                                 z3="-0.509115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.890844"
                                 y3="-2.01343"
                                 z3="-0.057923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.190971"
                                 y3="-1.152127"
                                 z3="0.072233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <bond atomRefs2="a16 a17" order="S"/>
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                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
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                        <formula concise="C17H20BCl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.90499999999986</scalar>
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                        <formula convention="iupac:inchi"
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4.337699 5.704178 6.442679 6.079670 4.830217 3.841109 6.358879 7.507743 6.949642 4.880126 2.598824 6.165464 6.504800 7.008908 6.247155 5.365003 6.301978 5.734783 4.789429 3.725741 2.413697 4.222911 1.469864 3.761531 5.305927 2.520673 4.652129 2.788461 3.775955 0.000000 5.459797 6.853545 7.614911 7.222753 5.922483 4.949362 7.484531 8.690192 8.075949 5.816709 3.601115 7.158042 7.364498 7.981501 7.389243 5.964564 6.918050 6.189887 5.233713 4.674847 3.449607 5.047060 2.467675 4.427838 6.101280 3.149547 5.184096 3.110274 4.820150 1.490785 0.000000 6.368605 7.750742 8.446350 7.961839 6.628000 5.769907 8.410879 9.524719 8.754635 6.342889 4.414418 7.567793 7.650704 8.468929 7.754453 6.533799 7.549643 6.608988 5.898471 5.045082 3.974451 5.123115 2.760858 4.240433 6.134063 2.940756 4.803967 2.555208 5.754877 2.114896 1.088803 0.000000 5.655912 7.043805 7.960557 7.742213 6.519569 5.396003 7.540434 9.010809 8.667164 6.612464 4.139082 8.006879 8.296305 8.778930 8.219902 6.742671 7.627368 7.063160 5.930895 5.573372 4.264777 6.056243 3.384979 5.469124 7.123089 4.158202 6.228194 4.045062 4.748897 2.102310 1.088835 1.790740 0.000000 5.434321 6.800449 7.463188 6.983190 5.656936 4.784082 7.500267 8.540233 7.790504 5.439238 3.414624 6.827984 6.982338 7.584684 7.214392 5.323925 6.252058 5.497239 4.509498 4.438530 3.321699 4.894871 2.653933 4.461026 5.898015 3.386292 5.254560 3.555196 5.028369 2.103351 1.088042 1.788157 1.784106 0.000000 4.829818 6.107883 6.950556 6.748194 5.640544 4.617356 6.609988 7.955852 7.637098 5.848317 3.641785 6.984805 7.381472 7.862299 6.848178 6.585063 7.495237 6.990439 6.112384 4.660226 3.457505 5.004245 2.466676 4.378968 6.049882 3.116937 5.124105 3.069474 3.966541 1.492062 2.478912 2.739679 2.683170 3.403066 0.000000 5.038078 6.309540 7.315810 7.288569 6.250398 5.078434 6.664035 8.293834 8.247068 6.625617 4.157494 7.841732 8.300445 8.657185 7.732699 7.274309 8.129823 7.751777 6.692288 5.551657 4.260827 6.016955 3.381979 5.432270 7.075374 4.138826 6.184358 4.026323 3.872193 2.102190 2.695155 3.084284 2.439193 3.662497 1.088743 0.000000 5.831382 7.092094 7.849995 7.538432 6.386231 5.491928 7.629879 8.855550 8.358428 6.390264 4.458044 7.420430 7.688493 8.373642 7.249062 7.133417 8.109554 7.397756 6.720811 5.049539 3.995892 5.100504 2.772864 4.207924 6.103333 2.921505 4.757282 2.516733 5.044309 2.115702 2.726569 2.535278 3.044693 3.717729 1.088890 1.791654 0.000000 4.318599 5.477211 6.276608 6.128383 5.145175 4.188254 5.962358 7.234591 7.000424 5.489347 3.488068 6.507935 7.000627 7.363672 6.235846 6.438071 7.287586 6.925094 6.096377 4.401449 3.327893 4.803621 2.640338 4.359184 5.790974 3.316277 5.132911 3.475440 3.565500 2.102611 3.401822 3.720816 3.659703 4.192687 1.087713 1.781267 1.792019 0.000000 2.328639 3.402941 4.518438 4.824952 4.173174 2.933924 3.682878 5.411688 5.855949 5.146930 2.870934 6.295916 7.079373 6.856805 6.123075 5.994076 6.558162 6.803658 5.560584 4.696720 3.616181 5.669726 3.781869 5.786044 6.592256 4.966245 6.762438 5.474316 1.210463 3.182358 4.411375 5.203248 4.404152 4.842563 3.018330 3.015000 4.059756 2.454478 0.000000 3.470142 4.861610 5.702843 5.482471 4.309585 3.145513 5.473167 6.760664 6.428607 4.630062 1.986714 6.015254 6.493250 6.742139 6.144357 5.061821 5.888609 5.605023 4.400068 3.754092 2.365354 4.561164 2.022809 4.394892 5.621670 3.320208 5.378973 3.763205 2.854976 1.041280 2.038236 2.944064 2.332457 2.358274 2.042806 2.324386 2.946798 2.370984 2.494721 0.000000 2.913254 3.205618 4.583263 5.501754 5.378471 4.221493 2.712590 5.136029 6.535100 6.718754 4.661111 7.820890 8.757388 8.085066 7.703856 7.363072 7.615143 8.344270 6.866454 6.725885 5.763098 7.888915 6.165475 8.199409 8.729202 7.433953 9.212244 7.964971 1.879568 5.457021 6.403799 7.331640 6.110524 6.687252 5.350233 4.992924 6.406054 4.895093 2.536406 4.572134 0.000000 2.994659 4.185062 5.351012 5.622808 4.826849 3.464834 4.442653 6.273858 6.680791 5.669981 2.993288 7.115265 7.797745 7.557265 7.322005 5.869414 6.371460 6.665314 5.048755 5.359257 4.112657 6.476792 4.283860 6.593148 7.455796 5.635802 7.626676 6.105381 1.954602 3.336468 3.788343 4.845997 3.466708 3.845627 3.893282 3.558988 4.925089 4.035401 2.536984 2.347837 3.090731 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3075801 0.2347565 0.1508752</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">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 1 1 17 17</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000141242 0.000728905 0.000738497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000575110 -0.000691177 -0.000187983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000753260 0.000865950 0.000507360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000607879 -0.000125950 -0.000103172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000136960 0.001502068 0.000619485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196628 -0.002556085 -0.000621258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055611 0.000110929 0.000075258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000203805 -0.000021746 -0.000084430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030048 -0.000062323 -0.000043135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000264968 -0.001976798 0.000065749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000793258 -0.000507581 0.000590526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000253013 0.000036026 0.000065684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000150248 -0.000051180 0.000023711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045760 0.000112134 -0.000046819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049973 -0.000050834 0.000000830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000174449 0.000237241 0.000087935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000053100 0.000118662 -0.000122409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000101993 -0.000024582 0.000097750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033422 -0.000104232 0.000027559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272347 0.000449432 -0.000367139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000174567 0.000562882 -0.000128250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001437208 0.001773802 0.000229810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000276300 -0.003563416 -0.000663829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000355707 -0.000333191 0.000215005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000757520 -0.000306641 -0.000263249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000106923 0.001484324 -0.000351882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000861106 -0.000284038 0.000481364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027627 -0.000675087 0.000173746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006735731 0.008565675 -0.004553011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006598756 -0.007155583 -0.002273222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000153808 0.000503943 0.000387149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067261 -0.000702093 -0.000717625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000565348 -0.000045361 0.000011338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112844 -0.000542424 0.000295512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002108855 -0.000510924 -0.000702383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000257469 0.000180321 -0.000206922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289993 -0.001186818 0.000313763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006409 -0.000165719 0.000023983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006411785 -0.006441353 -0.001588560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011222021 0.010956434 0.004065415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260999 0.000711419 -0.000964916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002081809 -0.000815011 0.004892765</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.011222021</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002305669</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1735.12725480</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT651125.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 17:46:50 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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">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 H H Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.736657 0.050407 -0.745140 -0.053920 0.143365 -0.417912 0.191166 0.243445 0.181857 -0.129175 -0.117955 -0.460772 0.166453 0.175108 0.193856 -0.809484 0.191764 0.187988 0.206189 0.200397 -0.027321 0.212248 0.283965 -0.640030 0.193918 -0.588257 0.254927 0.188071 -0.630998 0.061685 -0.402243 0.202726 0.214275 0.216931 -0.405886 0.212673 0.187413 0.226415 -0.046006 0.318576 -0.078717 -0.088661</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <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>
                           <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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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">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>
                           <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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <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">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">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">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">5PY</scalar>
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                                dataType="xsd:double"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">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 H H Cl Cl</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.393701 -0.099276 -0.690590 -0.099425 0.299673 -0.267666 0.157179 0.238053 0.165550 -0.090688 -0.036668 -0.475610 0.163242 0.176048 0.202756 -0.797666 0.195135 0.182725 0.218173 0.089229 -0.091905 0.149193 0.563446 -0.678544 0.196186 -0.880345 0.260157 0.212598 -0.599949 0.234143 -0.371610 0.226347 0.238523 0.255147 -0.280176 0.271036 0.223715 0.203610 0.166694 0.033283 -0.201024 -0.054402</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">84 85 86 87 88 89 90 91 92 93</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                        <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.344800 -0.338317 -0.326386 -0.314941 -0.302263 0.016551 0.027767 0.033855 0.040089 0.045644</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.436385 2.378462 1.981962 1.283807 1.491960 1.330084 0.171088 1.390140 0.162568 0.208525</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.729608372333D+03</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">13.1716 8.9452 0.1790</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">15.9229</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1992 -2.2728 -0.8079</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-30.3235 37.6519 -7.3284 -5.1992 -2.2728 -0.8079</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">219.3947 136.2173 27.1211 13.2397 19.0685 7.6843 14.2776 24.8990 -0.7998 -0.9815</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5526.6400 -3393.9845 -825.6769 -87.6688 -237.7987 -83.5420 -74.2897 -111.8393 -131.9483 -1446.7303 -1062.9215 -773.9994 -94.5537 -40.2236 -40.6414</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">-1735.1272548</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.703E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.427E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-22.5447854,27.9932708,-5.4484854,-3.8654805,-1.6897585,-0.600619</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C17H20B1Cl2N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">5.1821118 3.5193133 0.0704174</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.50818244"
                        y3="-1.42032447"
                        z3="-0.28768617">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000568 -0.000004483 -0.000002815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003389 -0.000001233 -0.000001641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005676 -0.000001773 0.000001048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002620 -0.000001601 0.000002275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000934 -0.000000021 0.000001904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003256 0.000000888 0.000000059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004156 -0.000003315 -0.000003337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005248 -0.000002173 0.000000962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004508 -0.000000055 0.000004829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001035 0.000001063 0.000004243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000794 0.000000261 -0.000001935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001568 0.000001777 0.000006801</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.12" size="3">0.000001464 0.000003133 0.000008488</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.13" size="3">0.000002215 0.000001573 0.000007836</array>
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                        <array dataType="xsd:double" id="a1.14" size="3">0.000004086 0.000000627 0.000006615</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001585 0.000003083 0.000005627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002924 0.000004029 0.000006137</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003273 0.000002409 0.000002930</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
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                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
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                  <bond atomRefs2="a20 a21" order="S"/>
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                  <bond atomRefs2="a30 a31" order="S"/>
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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.90499999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H20BCl2NO/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/h5-10,18,21H,1-4H3">
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         </module>
      </module>
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                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE4322</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cl_xanthene_h2</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
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               <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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECP</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
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                        x3="-0.190971"
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                        y3="-3.348705"
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                        x3="2.475197"
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                        x3="1.1925"
                        y3="0.711962"
                        z3="0.168279">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="3.478932"
                        y3="0.695046"
                        z3="-0.434919">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="1.129171"
                        y3="2.081506"
                        z3="-0.030579">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="3.429974"
                        y3="2.076102"
                        z3="-0.62623">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="4.416008"
                        y3="0.179782"
                        z3="-0.606798">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="2.252628"
                        y3="2.78696"
                        z3="-0.423316">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="4.321888"
                        y3="2.604188"
                        z3="-0.939541">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="2.220586"
                        y3="3.858472"
                        z3="-0.583023">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a29"
                        x3="-2.550489"
                        y3="-0.196155"
                        z3="-0.44929">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a30"
                        x3="-0.194106"
                        y3="2.687618"
                        z3="0.174525">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.226242"
                        y3="3.636148"
                        z3="1.324176">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="0.402917"
                        y3="4.495042"
                        z3="1.096246">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.258278"
                        y3="3.946747"
                        z3="1.479072">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="0.143948"
                        y3="3.116789"
                        z3="2.205687">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.754993"
                        y3="3.285464"
                        z3="-1.072165">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.785294"
                        y3="3.575906"
                        z3="-0.873456">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.157675"
                        y3="4.15172"
                        z3="-1.352326">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.728559"
                        y3="2.528465"
                        z3="-1.852789">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.130635"
                        y3="0.604986"
                        z3="-1.253725">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.832044"
                        y3="1.906192"
                        z3="0.432737">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a41"
                        x3="-4.252827"
                        y3="-0.762529"
                        z3="-1.009682">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a42"
                        x3="-2.790438"
                        y3="0.851068"
                        z3="1.183566">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" 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 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" 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 a42" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
               </bondArray>
               <formula concise="C17H20BCl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.90499999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H20BCl2NO/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/h5-10,18,21H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,41,42,30,11/E:(1,2)(3,4)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,21.4/rA:42nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4N4CHHHCHHHHHClCl/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;s30;s29;s29;/rC:-1.5082,-1.4203,-.2877;-1.741,-2.7313,-.7085;-.7074,-3.6597,-.8032;.6027,-3.3007,-.5091;.8908,-2.0134,-.0579;-.191,-1.1521,.0722;-2.745,-3.0174,-1.0004;-.9202,-4.6684,-1.1401;1.3943,-4.0297,-.6325;2.2912,-1.5098,.3165;.0458,.1283,.5568;3.3923,-2.2945,-.3997;4.3795,-1.9292,-.1076;3.3556,-3.3487,-.1202;3.2969,-2.2198,-1.4857;2.4752,-1.656,1.8452;2.4081,-2.7103,2.1253;3.4532,-1.2725,2.1501;1.702,-1.1109,2.3914;2.3585,-.0192,-.0219;1.1925,.712,.1683;3.4789,.695,-.4349;1.1292,2.0815,-.0306;3.43,2.0761,-.6262;4.416,.1798,-.6068;2.2526,2.787,-.4233;4.3219,2.6042,-.9395;2.2206,3.8585,-.583;-2.5505,-.1962,-.4493;-.1941,2.6876,.1745;-.2262,3.6361,1.3242;.4029,4.495,1.0962;-1.2583,3.9467,1.4791;.1439,3.1168,2.2057;-.755,3.2855,-1.0722;-1.7853,3.5759,-.8735;-.1577,4.1517,-1.3523;-.7286,2.5285,-1.8528;-2.1306,.605,-1.2537;-.832,1.9062,.4327;-4.2528,-.7625,-1.0097;-2.7904,.8511,1.1836;</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_h2</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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">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 29 30 30 30 31 31 31 35 35 35 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">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 41 42 31 35 40 32 33 34 36 37 38 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3964 1.3916 1.6159 1.3926 1.084 1.3899 1.0845 1.3942 1.0832 1.3889 1.5345 1.3894 1.53 1.5466 1.53 1.344 1.0924 1.0913 1.0927 1.093 1.0939 1.0924 1.3893 1.3915 1.3854 1.3951 1.0831 1.3835 1.4699 1.3902 1.0828 1.0838 1.2105 1.8796 1.9546 1.4908 1.4921 1.0413 1.0888 1.0888 1.088 1.0887 1.0889 1.0877 2.4947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">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 1 39 39 41 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">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 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">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 41 42 41 42 42 31 35 40 35 40 40 32 33 34 33 34 34 36 37 38 37 38 38 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">114.6271 124.9973 119.3681 121.508 118.9061 119.5498 120.8675 119.7033 119.4018 120.1173 119.4008 120.4819 116.2279 124.7902 118.9737 126.4062 115.4141 118.1262 111.9739 108.5873 107.81 109.1856 111.3721 107.7843 116.4121 110.7127 110.5698 111.559 106.5492 108.7711 108.5178 109.7049 110.4094 111.2754 108.7635 108.043 108.5745 116.4593 126.9518 116.5033 121.8022 115.5824 122.6152 121.3718 119.9715 118.6548 120.5117 115.39 124.0838 121.0572 119.5739 119.3688 117.9313 121.4623 120.6012 110.1288 112.6901 113.6738 108.3876 104.0728 107.4175 112.9162 112.7716 106.0632 112.4147 105.8454 106.1161 109.1485 108.1579 108.2851 110.6377 110.4592 110.0838 108.0669 109.1189 108.1592 110.7227 109.8549 110.835 94.3875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.0909</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">242.0102</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">6 6 29 29 2 2 29 29 2 2 2 6 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 21 26 26 26 22 22 27 27 1 41 42 23 23 23 35 35 35 40 40 40 23 23 23 31 31 31 40 40 40 23 31 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 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 23 23 24 24 24 24 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">2 2 2 2 6 6 6 6 29 29 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 30 30 26 26 26 26 39 39 39 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">3 7 3 7 5 11 5 11 39 41 42 39 41 42 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 40 31 35 40 23 28 23 28 40 40 40 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 29 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-2.5084 179.6857 165.8767 -11.9292 5.8055 -176.922 -163.2856 13.987 -111.4721 9.6852 132.203 56.405 177.5624 -59.9198 -1.4864 -179.5723 176.3055 -1.7803 2.7593 -177.3271 -179.1492 0.7644 0.114 179.0629 -179.7986 -0.8498 -4.6698 178.1236 176.3169 -0.8896 25.0812 -95.5538 147.9268 -155.9967 83.3683 -33.151 -140.6533 36.8578 -179.1745 -61.3245 59.5403 -58.8875 58.9624 179.8273 60.0232 177.8731 -61.2621 62.1044 -178.04 -57.4018 -60.2399 59.6157 -179.7461 178.6402 -61.5042 59.1341 35.2548 -148.2463 158.4683 -25.0328 -81.7872 94.7117 -34.9209 144.9269 -3.6181 176.5449 179.5079 -0.329 -175.5676 3.9285 0.9299 -179.5739 179.5903 -1.7395 -0.5633 178.1068 -0.6652 179.4482 179.8321 -0.0544 0.8383 -179.9838 -177.7111 1.4669 115.0506 -116.1616 -0.4303 -66.3327 62.455 178.1864 -0.2429 -179.4282 179.6439 0.4586 -87.8847 148.4198 34.3075 66.147 -173.4197 -54.1461 -62.8249 57.6084 176.882 -178.2419 -57.8085 61.465 171.6859 -67.8495 52.8059 -59.2669 61.1977 -178.1469 55.9862 176.4509 -62.8937 93.6031 -54.8012 -156.4236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="120">0.00050 0.00204 0.00294 0.00334 0.00376 0.00460 0.00532 0.00832 0.01067 0.01222 0.01424 0.01540 0.01784 0.01840 0.01904 0.01972 0.02063 0.02194 0.02375 0.02385 0.02475 0.02573 0.02646 0.02810 0.02894 0.03054 0.03502 0.03869 0.04396 0.04507 0.04562 0.04588 0.04610 0.04695 0.04722 0.04752 0.04823 0.04845 0.04876 0.05206 0.06690 0.07371 0.08253 0.10100 0.10992 0.11315 0.11349 0.11722 0.11931 0.12115 0.12306 0.12370 0.12453 0.12525 0.12786 0.13198 0.13861 0.14040 0.14161 0.14738 0.15070 0.15174 0.15352 0.15921 0.16706 0.17396 0.17494 0.18086 0.18354 0.18522 0.18767 0.18934 0.19197 0.19468 0.19513 0.20520 0.20527 0.21501 0.22517 0.25036 0.25541 0.26016 0.27733 0.28184 0.28842 0.30973 0.31725 0.32253 0.32834 0.33816 0.33983 0.34134 0.34227 0.34449 0.34589 0.34791 0.34820 0.35137 0.35208 0.35283 0.35356 0.35707 0.35750 0.36081 0.36213 0.36470 0.36501 0.36722 0.36738 0.37597 0.40252 0.40565 0.43166 0.43911 0.46387 0.47409 0.48079 0.48740 0.51194 0.52208</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 74.98 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">0.00010179 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="245">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="245">2.63888 2.62972 3.05360 2.63157 2.04849 2.62653 2.04946 2.63458 2.04701 2.62468 2.89986 2.62551 2.89135 2.92263 2.89135 2.53986 2.06437 2.06223 2.06495 2.06540 2.06711 2.06435 2.62546 2.62953 2.61794 2.63636 2.04680 2.61443 2.77764 2.62708 2.04628 2.04813 2.28744 3.55187 3.69366 2.81717 2.81959 1.96773 2.05754 2.05760 2.05610 2.05743 2.05770 2.05548 4.71434 2.00062 2.18161 2.08337 2.12071 2.07530 2.08654 2.10954 2.08922 2.08396 2.09644 2.08394 2.10281 2.02856 2.17800 2.07648 2.20620 2.01436 2.06169 1.95431 1.89521 1.88164 1.90565 1.94381 1.88119 2.03177 1.93230 1.92981 1.94707 1.85963 1.89841 1.89399 1.91471 1.92701 1.94212 1.89828 1.88571 1.89498 2.03260 2.21573 2.03337 2.12585 2.01729 2.14004 2.11834 2.09390 2.07092 2.10333 2.01394 2.16567 2.11285 2.08696 2.08338 2.05829 2.11992 2.10489 1.92211 1.96681 1.98398 1.89172 1.81641 1.87479 1.97076 1.96824 1.85115 1.96201 1.84735 1.85208 1.90500 1.88771 1.88993 1.93099 1.92788 1.92133 1.88612 1.90448 1.88773 1.93248 1.91733 1.93444 1.64737 3.21299 4.22388 -0.04378 3.13611 2.89509 -0.20820 0.10133 -3.08787 -2.84987 0.24412 -1.94556 0.16904 2.30738 0.98445 3.09905 -1.04580 -0.02594 -3.13413 3.07711 -0.03107 0.04816 -3.09494 -3.12674 0.01334 0.00199 3.12524 -3.13808 -0.01483 -0.08150 3.10884 3.07731 -0.01553 0.43775 -1.66773 2.58181 -2.72266 1.45505 -0.57859 -2.45486 0.64329 -3.12718 -1.07032 1.03917 -1.02778 1.02909 3.13858 1.04760 3.10447 -1.06922 1.08393 -3.10738 -1.00185 -1.05139 1.04049 -3.13716 3.11786 -1.07345 1.03208 0.61531 -2.58739 2.76579 -0.43691 -1.42746 1.65303 -0.60948 2.52945 -0.06315 3.08129 3.13300 -0.00574 -3.06423 0.06857 0.01623 -3.13416 3.13444 -0.03036 -0.00983 3.10855 -0.01161 3.13196 3.13866 -0.00095 0.01463 -3.14131 -3.10164 0.02560 2.00801 -2.02740 -0.00751 -1.15772 1.09005 3.10994 -0.00424 -3.13161 3.13538 0.00800 -1.53388 2.59041 0.59878 1.15448 -3.02674 -0.94503 -1.09650 1.00546 3.08717 -3.11091 -1.00895 1.07277 2.99648 -1.18420 0.92164 -1.03440 1.06810 -3.10925 0.97714 3.07965 -1.09770 1.63368 -0.95646 -2.73011</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">0.000002 0.000000 0.000583 0.000102</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">-6.883681e-10</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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">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 29 30 30 30 31 31 31 35 35 35 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">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 41 42 31 35 40 32 33 34 36 37 38 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3964 1.3916 1.6159 1.3926 1.084 1.3899 1.0845 1.3942 1.0832 1.3889 1.5345 1.3894 1.53 1.5466 1.53 1.344 1.0924 1.0913 1.0927 1.093 1.0939 1.0924 1.3893 1.3915 1.3854 1.3951 1.0831 1.3835 1.4699 1.3902 1.0828 1.0838 1.2105 1.8796 1.9546 1.4908 1.4921 1.0413 1.0888 1.0888 1.088 1.0887 1.0889 1.0877 2.4947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">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 1 39 39 41 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">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 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">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 41 42 41 42 42 31 35 40 35 40 40 32 33 34 33 34 34 36 37 38 37 38 38 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">114.6271 124.9973 119.3681 121.508 118.9061 119.5498 120.8675 119.7033 119.4018 120.1173 119.4008 120.4819 116.2279 124.7902 118.9737 126.4062 115.4141 118.1262 111.9739 108.5873 107.81 109.1856 111.3721 107.7843 116.4121 110.7127 110.5698 111.559 106.5492 108.7711 108.5178 109.7049 110.4094 111.2754 108.7635 108.043 108.5745 116.4593 126.9518 116.5033 121.8022 115.5824 122.6152 121.3718 119.9715 118.6548 120.5117 115.39 124.0838 121.0572 119.5739 119.3688 117.9313 121.4623 120.6012 110.1288 112.6901 113.6738 108.3876 104.0728 107.4175 112.9162 112.7716 106.0632 112.4147 105.8454 106.1161 109.1485 108.1579 108.2851 110.6377 110.4592 110.0838 108.0669 109.1189 108.1592 110.7227 109.8549 110.835 94.3875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.0909</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">6 6 29 29 2 2 29 29 2 2 2 6 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 21 26 26 26 22 22 27 27 1 41 42 23 23 23 35 35 35 40 40 40 23 23 23 31 31 31 40 40 40 23 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 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 23 23 24 24 24 24 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">2 2 2 2 6 6 6 6 29 29 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 30 30 26 26 26 26 39 39 39 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">3 7 3 7 5 11 5 11 39 41 42 39 41 42 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 40 31 35 40 23 28 23 28 40 40 40 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-2.5084 179.6857 165.8767 -11.9292 5.8055 -176.922 -163.2856 13.987 -111.4721 9.6852 132.203 56.405 177.5624 -59.9198 -1.4864 -179.5723 176.3055 -1.7803 2.7593 -177.3271 -179.1492 0.7644 0.114 179.0629 -179.7986 -0.8498 -4.6698 178.1236 176.3169 -0.8896 25.0812 -95.5538 147.9268 -155.9967 83.3683 -33.151 -140.6533 36.8578 -179.1745 -61.3245 59.5403 -58.8875 58.9624 179.8273 60.0232 177.8731 -61.2621 62.1044 -178.04 -57.4018 -60.2399 59.6157 -179.7461 178.6402 -61.5042 59.1341 35.2548 -148.2463 158.4683 -25.0328 -81.7872 94.7117 -34.9209 144.9269 -3.6181 176.5449 179.5079 -0.329 -175.5676 3.9285 0.9299 -179.5739 179.5903 -1.7395 -0.5633 178.1068 -0.6652 179.4482 179.8321 -0.0544 0.8383 -179.9838 -177.7111 1.4669 115.0506 -116.1616 -0.4303 -66.3327 62.455 178.1864 -0.2429 -179.4282 179.6439 0.4586 -87.8847 148.4198 34.3075 66.147 -173.4197 -54.1461 -62.8249 57.6084 176.882 -178.2419 -57.8085 61.465 171.6859 -67.8495 52.8059 -59.2669 61.1977 -178.1469 55.9862 176.4509 -62.8937 93.6031 -54.8012</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="903">0.000000 1.396434 0.000000 2.433486 1.392564 0.000000 2.835631 2.420150 1.389902 0.000000 2.481913 2.804530 2.412493 1.394161 0.000000 1.391588 2.346508 2.705751 2.363119 1.388923 0.000000 2.142088 1.084014 2.145529 3.395447 3.887917 3.339636 0.000000 3.409125 2.147589 1.084526 2.141978 3.391148 3.790198 2.464745 0.000000 3.918249 3.394444 2.140900 1.083233 2.156206 3.360152 4.277212 2.454139 0.000000 3.848170 4.336082 3.855833 2.596126 1.534542 2.519687 5.419485 4.734077 2.838131 0.000000 2.350814 3.601562 4.094618 3.633768 2.383029 1.389362 4.484353 5.178871 4.530138 2.789768 0.000000 4.979063 5.161096 4.339831 2.967502 2.540260 3.790417 6.208859 4.978091 2.656522 1.530036 4.240653 0.000000 5.912368 6.202038 5.418044 4.038100 3.490017 4.639537 7.262245 6.054450 3.687675 2.171796 4.843048 1.092417 0.000000 5.234836 5.167525 4.131784 2.780670 2.803940 4.176179 6.172739 4.589651 2.138451 2.169148 4.847943 1.091283 1.750258 0.000000 5.016348 5.123167 4.309764 3.062824 2.805447 3.966456 6.113683 4.888714 2.761089 2.182608 4.500571 1.092726 1.776420 1.772682 0.000000 4.524596 5.045217 4.599753 3.428403 2.501945 3.241246 6.099319 5.432797 3.597493 1.546588 3.278013 2.507636 2.741207 2.739201 3.476792 0.000000 4.777460 5.024586 4.379951 3.247800 2.748505 3.660382 6.034857 5.057156 3.220907 2.174028 4.012272 2.741750 3.079303 2.519453 3.751004 1.092961 0.000000 5.529901 6.105716 5.633066 4.394350 3.462648 4.196646 7.168580 6.440842 4.425426 2.183668 4.013808 2.747666 2.527114 3.078076 3.760445 1.093869 1.777707 0.000000 4.192637 4.908078 4.744120 3.796894 2.733418 2.993894 5.908876 5.657094 4.214047 2.193480 2.764812 3.471059 3.752815 3.748399 4.336556 1.092405 1.768480 1.775153 0.000000 4.121256 4.963152 4.823215 3.753435 2.476308 2.791410 5.999382 5.797856 4.169750 1.530038 2.388470 2.527502 2.782075 3.477000 2.804707 2.485654 3.443074 2.736104 2.728854 0.000000 3.471057 4.607663 4.864672 4.111964 2.751349 2.323369 5.547828 5.926517 4.813091 2.483055 1.344035 3.768313 4.148345 4.609928 3.969867 3.172465 4.125496 3.602240 2.919723 1.389334 0.000000 5.419205 6.250027 6.051871 4.923837 3.765125 4.139739 7.269113 6.972544 5.168000 2.614759 3.618118 2.990969 2.793716 4.057852 3.103843 3.425454 4.392932 3.248673 3.795696 1.391488 2.364721 0.000000 4.391418 5.644551 6.077143 5.429034 4.101956 3.494242 6.476822 7.140874 6.146551 3.790597 2.309472 4.940339 5.162975 5.869618 5.031721 4.393084 5.407880 4.626591 4.047934 2.433984 1.385354 2.758105 0.000000 6.060116 7.060976 7.074533 6.075953 4.847105 4.901078 8.013415 8.042171 6.436244 3.878746 4.079932 4.376591 4.148864 5.448864 4.383093 4.576902 5.614706 4.349850 4.716925 2.429767 2.738324 1.395104 2.376663 0.000000 6.144771 6.811312 6.405455 5.163771 4.187866 4.843482 7.852235 7.229431 5.181819 2.867442 4.522709 2.685666 2.167576 3.716364 2.789799 3.626159 4.455178 3.261336 4.245143 2.148311 3.357821 1.083120 3.840818 2.137445 0.000000 5.644762 6.817777 7.103935 6.307876 5.003170 4.661883 7.681188 8.134065 6.873714 4.360211 3.591524 5.207703 5.183189 6.241387 5.223725 4.993544 6.061330 4.954039 4.839369 2.836725 2.404054 2.424884 1.383498 1.390193 3.392824 0.000000 7.114164 8.079604 8.034245 6.991802 5.819940 5.958144 9.030375 8.967187 7.257677 4.756757 5.162715 5.015212 4.609461 6.086202 4.961857 5.414250 6.426485 5.032758 5.635724 3.402856 3.821106 2.147101 3.360484 1.082842 2.448942 2.140497 0.000000 6.469670 7.689963 8.071240 7.340085 6.043440 5.599202 8.491741 9.103975 7.931528 5.443626 4.465753 6.266180 6.195492 7.310673 6.238528 6.030784 7.107688 5.942684 5.814742 3.920509 3.394398 3.407731 2.157311 2.154374 4.284063 1.083822 2.473015 0.000000 1.615893 2.673855 3.939346 4.425448 3.911320 2.598691 2.881183 4.809959 5.503793 5.074864 2.803284 6.302515 7.151563 6.702930 6.273910 5.714302 6.126784 6.630182 5.195155 4.930706 3.900773 6.094946 4.347753 6.400031 6.978411 5.654165 7.437192 6.262670 0.000000 4.337699 5.704178 6.442679 6.079670 4.830217 3.841109 6.358879 7.507743 6.949642 4.880126 2.598824 6.165464 6.504800 7.008908 6.247155 5.365003 6.301978 5.734783 4.789429 3.725741 2.413697 4.222911 1.469864 3.761531 5.305927 2.520673 4.652129 2.788461 3.775955 0.000000 5.459797 6.853545 7.614911 7.222753 5.922483 4.949362 7.484531 8.690192 8.075949 5.816709 3.601115 7.158042 7.364498 7.981501 7.389243 5.964564 6.918050 6.189887 5.233713 4.674847 3.449607 5.047060 2.467675 4.427838 6.101280 3.149547 5.184096 3.110274 4.820150 1.490785 0.000000 6.368605 7.750742 8.446350 7.961839 6.628000 5.769907 8.410879 9.524719 8.754635 6.342889 4.414418 7.567793 7.650704 8.468929 7.754453 6.533799 7.549643 6.608988 5.898471 5.045082 3.974451 5.123115 2.760858 4.240433 6.134063 2.940756 4.803967 2.555208 5.754877 2.114896 1.088803 0.000000 5.655912 7.043805 7.960557 7.742213 6.519569 5.396003 7.540434 9.010809 8.667164 6.612464 4.139082 8.006879 8.296305 8.778930 8.219902 6.742671 7.627368 7.063160 5.930895 5.573372 4.264777 6.056243 3.384979 5.469124 7.123089 4.158202 6.228194 4.045062 4.748897 2.102310 1.088835 1.790740 0.000000 5.434321 6.800449 7.463188 6.983190 5.656936 4.784082 7.500267 8.540233 7.790504 5.439238 3.414624 6.827984 6.982338 7.584684 7.214392 5.323925 6.252058 5.497239 4.509498 4.438530 3.321699 4.894871 2.653933 4.461026 5.898015 3.386292 5.254560 3.555196 5.028369 2.103351 1.088042 1.788157 1.784106 0.000000 4.829818 6.107883 6.950556 6.748194 5.640544 4.617356 6.609988 7.955852 7.637098 5.848317 3.641785 6.984805 7.381472 7.862299 6.848178 6.585063 7.495237 6.990439 6.112384 4.660226 3.457505 5.004245 2.466676 4.378968 6.049882 3.116937 5.124105 3.069474 3.966541 1.492062 2.478912 2.739679 2.683170 3.403066 0.000000 5.038078 6.309540 7.315810 7.288569 6.250398 5.078434 6.664035 8.293834 8.247068 6.625617 4.157494 7.841732 8.300445 8.657185 7.732699 7.274309 8.129823 7.751777 6.692288 5.551657 4.260827 6.016955 3.381979 5.432270 7.075374 4.138826 6.184358 4.026323 3.872193 2.102190 2.695155 3.084284 2.439193 3.662497 1.088743 0.000000 5.831382 7.092094 7.849995 7.538432 6.386231 5.491928 7.629879 8.855550 8.358428 6.390264 4.458044 7.420430 7.688493 8.373642 7.249062 7.133417 8.109554 7.397756 6.720811 5.049539 3.995892 5.100504 2.772864 4.207924 6.103333 2.921505 4.757282 2.516733 5.044309 2.115702 2.726569 2.535278 3.044693 3.717729 1.088890 1.791654 0.000000 4.318599 5.477211 6.276608 6.128383 5.145175 4.188254 5.962358 7.234591 7.000424 5.489347 3.488068 6.507935 7.000627 7.363672 6.235846 6.438071 7.287586 6.925094 6.096377 4.401449 3.327893 4.803621 2.640338 4.359184 5.790974 3.316277 5.132911 3.475440 3.565500 2.102611 3.401822 3.720816 3.659703 4.192687 1.087713 1.781267 1.792019 0.000000 2.328639 3.402941 4.518438 4.824952 4.173174 2.933924 3.682878 5.411688 5.855949 5.146930 2.870934 6.295916 7.079373 6.856805 6.123075 5.994076 6.558162 6.803658 5.560584 4.696720 3.616181 5.669726 3.781869 5.786044 6.592256 4.966245 6.762438 5.474316 1.210463 3.182358 4.411375 5.203248 4.404152 4.842563 3.018330 3.015000 4.059756 2.454478 0.000000 3.470142 4.861610 5.702843 5.482471 4.309585 3.145513 5.473167 6.760664 6.428607 4.630062 1.986714 6.015254 6.493250 6.742139 6.144357 5.061821 5.888609 5.605023 4.400068 3.754092 2.365354 4.561164 2.022809 4.394892 5.621670 3.320208 5.378973 3.763205 2.854976 1.041280 2.038236 2.944064 2.332457 2.358274 2.042806 2.324386 2.946798 2.370984 2.494721 0.000000 2.913254 3.205618 4.583263 5.501754 5.378471 4.221493 2.712590 5.136029 6.535100 6.718754 4.661111 7.820890 8.757388 8.085066 7.703856 7.363072 7.615143 8.344270 6.866454 6.725885 5.763098 7.888915 6.165475 8.199409 8.729202 7.433953 9.212244 7.964971 1.879568 5.457021 6.403799 7.331640 6.110524 6.687252 5.350233 4.992924 6.406054 4.895093 2.536406 4.572134 0.000000 2.994659 4.185062 5.351012 5.622808 4.826849 3.464834 4.442653 6.273858 6.680791 5.669981 2.993288 7.115265 7.797745 7.557265 7.322005 5.869414 6.371460 6.665314 5.048755 5.359257 4.112657 6.476792 4.283860 6.593148 7.455796 5.635802 7.626676 6.105381 1.954602 3.336468 3.788343 4.845997 3.466708 3.845627 3.893282 3.558988 4.925089 4.035401 2.536984 2.347837 3.090731 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3075801 0.2347565 0.1508752</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">-1735.12725480</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=111111111111111111111111111111111111111111</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   129 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  0 Test12= 4.80D-14 1.00D-09 XBig12= 1.33D+02 3.67D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    62 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  1 Test12= 4.80D-14 1.00D-09 XBig12= 1.29D+01 5.04D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  2 Test12= 4.80D-14 1.00D-09 XBig12= 3.43D-01 6.36D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  3 Test12= 4.80D-14 1.00D-09 XBig12= 3.78D-03 4.77D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  4 Test12= 4.80D-14 1.00D-09 XBig12= 3.62D-05 4.10D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  5 Test12= 4.80D-14 1.00D-09 XBig12= 3.16D-07 4.50D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  6 Test12= 4.80D-14 1.00D-09 XBig12= 2.41D-09 3.02D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">57 vectors produced by pass  7 Test12= 4.80D-14 1.00D-09 XBig12= 1.63D-11 2.40D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 4.80D-14 1.00D-09 XBig12= 1.11D-13 1.91D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 4.80D-14 1.00D-09 XBig12= 7.45D-16 1.69D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   945 with   129 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      282.23 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">84 85 86 87 88 89 90 91 92 93</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.344800 -0.338317 -0.326386 -0.314941 -0.302263 0.016551 0.027767 0.033855 0.040089 0.045644</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.436385 2.378462 1.981962 1.283807 1.491960 1.330084 0.171088 1.390140 0.162568 0.208525</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.729608372574D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT132025.799S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 18:05:31 2023</scalar>
               </property>
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                           <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>
                           <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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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">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>
                           <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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <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">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">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">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">5PY</scalar>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="640">1.10448 0.88467 0.22868 0.23534 0.16716 0.75897 0.52814 0.53888 0.42608 0.44545 0.19399 0.19083 0.33744 -0.02471 -0.01676 -0.32470 -0.12359 0.00524 0.00886 0.00874 0.01895 0.01419 1.10444 0.88467 0.23262 0.23073 0.17232 0.75680 0.52638 0.52107 0.43499 0.46515 0.24519 0.18258 0.35451 0.01780 0.05719 -0.16342 0.01652 0.00467 0.00674 0.00986 0.01981 0.01867 1.10440 0.88471 0.23606 0.22709 0.17599 0.75354 0.52850 0.51536 0.44391 0.44242 0.15819 0.25683 0.36069 0.36603 0.09812 0.05153 0.02859 0.00391 0.01131 0.00567 0.02100 0.01673 1.10439 0.88470 0.23535 0.22609 0.17831 0.75295 0.52672 0.51366 0.44734 0.46447 0.21856 0.21088 0.35860 -0.26699 0.14764 -0.00557 0.04381 0.00604 0.00810 0.00798 0.01534 0.02107 1.10438 0.88475 0.22043 0.23185 0.18573 0.75164 0.51096 0.52365 0.46348 0.37820 0.15637 0.21631 0.33785 -0.12782 -0.10423 -0.15827 0.05740 0.00683 0.01076 0.01023 0.01688 0.02296 1.10457 0.88453 0.25383 0.17889 0.18866 0.76094 0.55306 0.44458 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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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">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 H H Cl Cl</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">0.393701 -0.099276 -0.690590 -0.099425 0.299673 -0.267666 0.157179 0.238053 0.165550 -0.090688 -0.036668 -0.475610 0.163242 0.176048 0.202756 -0.797666 0.195135 0.182725 0.218173 0.089229 -0.091905 0.149193 0.563446 -0.678544 0.196186 -0.880345 0.260157 0.212598 -0.599949 0.234143 -0.371610 0.226347 0.238523 0.255147 -0.280176 0.271036 0.223715 0.203610 0.166694 0.033283 -0.201024 -0.054402</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 41 42</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">0.393701 0.057903 -0.452536 0.066125 0.299673 -0.267666 -0.090688 -0.036668 0.066436 -0.201633 0.089229 -0.091905 0.345379 0.563446 -0.418386 -0.667748 -0.433254 0.267426 0.348407 0.418184 -0.201024 -0.054402</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">326.320 3.967 321.562 2.478 11.685 198.816</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">298.265 1.291 295.082 -2.630 9.483 212.349</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">-11.7726 -5.1160 -0.0022 -0.0022 0.0002 8.8535 25.9374 45.6945 52.5636</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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/C17H20BCl2NO/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/h5-10,18,21H,1-4H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
