<?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-YUSEFS-MACBOOK-PRO</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ROOT</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">took dream537_nr2_combo3nr2 and moved dma from alkene to atom 5</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64M-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64M-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">91</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">91</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">430</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H25Cl2N3Pd)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H25Cl2N3Pd)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RMN15</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</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">def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">mn15</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=xqc</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.74213"
                        y3="-0.79435"
                        z3="-0.78998"/>
                  <atom elementType="C"
                        id="a2"
                        x3="4.09822"
                        y3="-0.13504"
                        z3="-0.42012"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.23782"
                        y3="0.7456"
                        z3="0.13939"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.88975"
                        y3="0.95835"
                        z3="0.59533"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.36717"
                        y3="-0.47403"
                        z3="0.59409"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.04251"
                        y3="2.26113"
                        z3="0.34869"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.22476"
                        y3="-1.08114"
                        z3="0.1389"/>
                  <atom elementType="H"
                        id="a8"
                        x3="4.50912"
                        y3="0.33461"
                        z3="-1.33103"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.5756"
                        y3="0.6336"
                        z3="1.59577"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.01365"
                        y3="-1.36352"
                        z3="0.06303"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.95412"
                        y3="-1.7241"
                        z3="-1.34581"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.4449"
                        y3="-0.62569"
                        z3="1.67645"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.87546"
                        y3="3.01643"
                        z3="1.12119"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.34984"
                        y3="2.61839"
                        z3="-0.64005"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.88366"
                        y3="0.09819"
                        z3="-1.6282"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.20244"
                        y3="0.22906"
                        z3="-2.66904"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.81501"
                        y3="0.80136"
                        z3="-1.22617"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.28087"
                        y3="1.46663"
                        z3="-1.9127"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="-2.35844"
                        y3="-0.41301"
                        z3="-0.01309"/>
                  <atom elementType="Cl"
                        id="a20"
                        x3="-2.32621"
                        y3="1.7625"
                        z3="-0.89207"/>
                  <atom elementType="Cl"
                        id="a21"
                        x3="-2.45507"
                        y3="-2.53514"
                        z3="0.87013"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.43463"
                        y3="-0.64561"
                        z3="-0.86466"/>
                  <atom elementType="N"
                        id="a23"
                        x3="-4.33051"
                        y3="-0.54654"
                        z3="-0.55769"/>
                  <atom elementType="N"
                        id="a24"
                        x3="0.21874"
                        y3="1.8558"
                        z3="0.86274"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.56828"
                        y3="1.89554"
                        z3="2.08442"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.21073"
                        y3="1.15559"
                        z3="2.81301"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.49664"
                        y3="2.89586"
                        z3="2.52609"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.62121"
                        y3="1.67395"
                        z3="1.83205"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.62445"
                        y3="3.14045"
                        z3="0.31107"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.24981"
                        y3="3.63026"
                        z3="-0.14552"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.02871"
                        y3="3.76935"
                        z3="1.11579"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.40503"
                        y3="2.99722"
                        z3="-0.44413"/>
                  <atom elementType="N"
                        id="a33"
                        x3="5.10066"
                        y3="-1.09148"
                        z3="0.03865"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.76832"
                        y3="-1.79127"
                        z3="-1.03281"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.60312"
                        y3="-2.38342"
                        z3="-0.62752"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.1073"
                        y3="-2.49627"
                        z3="-1.58599"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.18455"
                        y3="-1.0764"
                        z3="-1.75858"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.6655"
                        y3="-1.9926"
                        z3="1.08229"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.96862"
                        y3="-2.7813"
                        z3="0.72429"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.53758"
                        y3="-2.50079"
                        z3="1.52179"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.16338"
                        y3="-1.44425"
                        z3="1.8927"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-6.91266"
                        y3="-0.78277"
                        z3="-1.2748"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.0390"
                        y3="-1.66781"
                        z3="-1.86272"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.52174"
                        y3="-0.84743"
                        z3="-0.39746"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.20417"
                        y3="0.07162"
                        z3="-1.84921"/>
               </atomArray>
               <bondArray/>
               <formula concise="C14H25Cl2N3Pd"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">387.4959</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=1S/C12H22N2.C2H3N.2ClH.Pd/c1-7-12(14(5)6)10-8-9-11(2)13(3)4;1-2-3;;;/h7-9,12H,1-2,10H2,3-6H3;1H3;2*1H;/q;;;;+2/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:6,5,25,29,34,38,4,15,17,1,3,2,24,33;42,22,23;20;21;19/E:(3,4)(5,6);;;;/CRV:1.3,2.3,7.3,8.3,9.3,11.3;2.2,3.1;;;/rA:45CCC3C3CC3HHHHHHHHC3HC3HPdClClC2N2NCHHHCHHHNCHHHCHHHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s5;s19;s19;;s19s22;s3;s24;s25;s25;s25;s24;s29;s29;s29;s2;s33;s34;s34;s34;s33;s38;s38;s38;s22;s42;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/Applications/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="2">Initial command:</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=48GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq def2svp mn15 scf=xqc</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-73/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-73/1,2,3</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=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</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">took dream537_nr2_combo3nr2 and moved dma from alkene to atom 5</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 15 15 17 19 19 19 22 22 24 24 25 25 25 29 29 29 33 33 34 34 34 38 38 38 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 7 11 15 4 8 33 5 17 24 6 9 10 12 19 13 14 16 17 18 20 21 23 23 42 25 29 26 27 28 30 31 32 34 38 35 36 37 39 40 41 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.5526 1.1012 1.1038 1.4954 1.5067 1.1042 1.4595 1.4354 1.4836 1.3252 1.3347 1.0977 1.0946 1.0957 2.0827 1.0932 1.0953 1.0964 1.3409 1.0951 2.3466 2.3006 2.0502 1.1503 1.54 1.4538 1.4558 1.0983 1.0958 1.1052 1.1012 1.0984 1.0955 1.4434 1.4459 1.1008 1.1135 1.1005 1.1117 1.1009 1.0998 1.07 1.07 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 6 3 3 3 10 10 12 4 4 13 1 1 16 3 3 15 5 5 20 21 3 3 25 24 24 24 26 26 27 24 24 24 30 30 31 2 2 34 33 33 33 35 35 36 33 33 33 39 39 40 22 22 22 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 15 15 15 17 17 17 19 19 19 19 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">7 11 15 11 15 15 4 8 33 8 33 33 17 24 24 6 9 9 10 12 19 12 19 19 13 14 14 16 17 17 15 18 18 20 21 23 23 25 29 29 26 27 28 27 28 28 30 31 32 31 32 32 34 38 38 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">108.6628 108.0538 112.4267 107.1945 111.0106 109.314 110.357 108.007 113.3607 107.387 111.0234 106.4072 119.1768 122.1994 118.459 124.6085 116.0488 119.3356 113.6194 117.4153 106.6031 112.9351 101.0202 102.9567 121.7567 121.1513 117.0903 115.8785 127.0445 116.9838 124.4932 114.2119 121.2876 97.0789 84.3306 88.5155 90.0857 119.3004 121.8993 116.4363 111.2731 109.1629 108.5654 109.048 109.0605 109.7151 109.1702 109.2807 110.1472 109.9549 109.7549 108.5207 113.7077 115.3778 111.8922 109.771 113.648 110.461 107.0078 107.7834 107.9496 113.477 109.7208 111.0111 107.3157 107.7475 107.317 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="8">A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="8">5 20 23 19 5 20 23 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="8">19 19 22 23 19 19 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="8">23 21 42 22 23 21 42 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="8">21 23 21 20 21 23 21 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="8">-1 -1 -1 -1 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">174.4163</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">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="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.6012</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.833</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.0853</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.6594</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.0123</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0625</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.2906</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">7 7 7 11 11 11 15 15 15 2 2 7 7 11 11 1 1 8 8 33 33 1 1 4 4 8 8 17 17 17 24 24 24 5 5 24 24 5 5 17 17 2 2 9 9 3 3 10 10 12 12 3 3 3 10 10 10 12 12 12 1 1 16 16 20 20 20 21 21 21 3 3 3 29 29 29 3 3 3 25 25 25 2 2 2 38 38 38 2 2 2 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 4 4 4 4 4 4 33 33 33 33 33 33 5 5 5 5 5 5 17 17 17 17 24 24 24 24 6 6 6 6 19 19 19 19 19 19 42 42 42 42 42 42 42 42 42 17 17 17 17 42 42 42 42 42 42 25 25 25 25 25 25 29 29 29 29 29 29 34 34 34 34 34 34 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">4 8 33 4 8 33 4 8 33 16 17 16 17 16 17 6 9 6 9 6 9 34 38 34 38 34 38 10 12 19 10 12 19 15 18 15 18 25 29 25 29 13 14 13 14 20 21 20 21 20 21 43 44 45 43 44 45 43 44 45 3 18 3 18 43 44 45 43 44 45 26 27 28 26 27 28 30 31 32 30 31 32 35 36 37 35 36 37 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-51.2637 -168.3773 73.9817 -167.2576 75.6288 -42.0122 72.0211 -45.0925 -162.7335 72.8672 -103.4936 -165.1713 18.4679 -47.1265 136.5127 -110.7088 68.3145 6.788 -174.1887 122.7288 -58.2479 80.5416 -50.6841 -154.5716 74.2027 -38.0271 -169.2529 22.8893 157.7955 -87.4817 -161.851 -26.9448 87.778 -66.1673 112.8537 118.3949 -62.5841 -7.3113 -169.2313 167.981 6.061 179.7941 -0.6912 0.8007 -179.6846 -4.9771 176.0263 -123.9249 57.0785 119.191 -59.8056 121.9214 -119.5098 1.667 2.7642 121.333 -117.4903 -112.692 5.8768 127.0535 -4.054 176.9909 179.6204 0.6652 126.8478 -113.4868 6.8536 -54.1722 65.4933 -174.1664 61.7555 -177.8422 -58.2743 -135.3568 -14.9545 104.6134 88.8719 -150.8365 -31.7062 -73.5355 46.7561 165.8864 171.9274 -68.2897 53.208 -55.1566 64.6263 -173.8759 73.3393 -166.6335 -48.1827 -58.7444 61.2827 179.7336</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">454</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">430</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">739</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">454</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2096.3642746643</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 229</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="129">0.00140 0.00250 0.00317 0.00485 0.00869 0.00903 0.00917 0.00981 0.01083 0.01116 0.01362 0.01549 0.01635 0.01877 0.01955 0.01967 0.02263 0.02308 0.02398 0.02440 0.02939 0.02950 0.03012 0.03569 0.04088 0.04171 0.04258 0.04874 0.04963 0.05300 0.05485 0.05602 0.06182 0.06420 0.06778 0.07124 0.07159 0.07232 0.07501 0.07545 0.07588 0.07614 0.07718 0.07746 0.09371 0.09955 0.10244 0.12197 0.12540 0.13026 0.13385 0.13927 0.14046 0.15039 0.15590 0.15669 0.15984 0.15985 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16033 0.16095 0.16177 0.16791 0.17359 0.17894 0.18489 0.19020 0.19744 0.21999 0.22026 0.23100 0.23751 0.24144 0.24425 0.24945 0.27092 0.29060 0.30222 0.31288 0.31729 0.32229 0.32422 0.33140 0.33226 0.33262 0.33539 0.33584 0.33592 0.33630 0.33704 0.33772 0.33855 0.33881 0.33924 0.34001 0.34085 0.34141 0.34161 0.34205 0.34217 0.34313 0.34434 0.34626 0.36840 0.37064 0.37231 0.37235 0.37574 0.37608 0.38139 0.38797 0.39118 0.40218 0.58354 0.58711 0.60149 0.69063 1.34266</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-5.22464864e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">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 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 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</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">0.000012 0.000002 0.001459 0.000353</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">-7.053284e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 15 15 17 19 19 19 22 22 24 24 25 25 25 29 29 29 33 33 34 34 34 38 38 38 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 7 11 15 4 8 33 5 17 24 6 9 10 12 19 13 14 16 17 18 20 21 23 23 42 25 29 26 27 28 30 31 32 34 38 35 36 37 39 40 41 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.552 1.1013 1.1038 1.4956 1.5067 1.1042 1.4598 1.4326 1.4841 1.3266 1.3347 1.0978 1.0945 1.0955 2.0889 1.0932 1.0953 1.0964 1.3408 1.0951 2.348 2.302 2.0469 1.1529 1.4543 1.4534 1.4555 1.0984 1.0959 1.1054 1.1012 1.0986 1.0956 1.4433 1.4458 1.1009 1.1136 1.1005 1.1117 1.1009 1.0998 1.0981 1.0981 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 6 3 3 3 10 10 12 4 4 13 1 1 16 3 3 15 5 5 20 21 3 3 25 24 24 24 26 26 27 24 24 24 30 30 31 2 2 34 33 33 33 35 35 36 33 33 33 39 39 40 22 22 22 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 15 15 15 17 17 17 19 19 19 19 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">7 11 15 11 15 15 4 8 33 8 33 33 17 24 24 6 9 9 10 12 19 12 19 19 13 14 14 16 17 17 15 18 18 20 21 23 23 25 29 29 26 27 28 27 28 28 30 31 32 31 32 32 34 38 38 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">108.6872 108.0614 112.4571 107.1724 110.9435 109.3399 110.3617 108.0369 113.3672 107.365 111.0249 106.385 119.1587 122.2964 118.3805 124.5999 116.0609 119.3314 113.7882 117.6182 106.2213 113.1175 100.8656 102.7607 121.7573 121.1493 117.0922 115.9033 126.9761 117.032 124.4756 114.1784 121.3385 97.2725 84.2426 88.4863 90.008 119.1929 121.9296 116.4262 111.281 109.1684 108.5847 109.0309 109.0386 109.7216 109.2262 109.2805 110.1429 109.9701 109.741 108.4673 113.7104 115.3776 111.8964 109.7727 113.6633 110.4586 107.0049 107.7822 107.9382 113.4924 109.7207 110.9944 107.3167 107.7416 107.3235 109.8014 109.8617 109.982 108.9166 109.1389 109.117</array>
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                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="7">A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">5 20 23 19 5 20 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">19 19 22 23 19 19 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="7">23 21 42 22 23 21 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="7">21 23 21 20 21 23 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="7">-1 -1 -1 -1 -2 -2 -2</array>
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                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7759</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.3117</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.5972</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9768</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1302</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">7 7 7 11 11 11 15 15 15 2 2 7 7 11 11 1 1 8 8 33 33 1 1 4 4 8 8 17 17 17 24 24 24 5 5 24 24 5 5 17 17 2 2 9 9 3 3 10 10 12 12 3 3 3 10 10 10 12 12 12 1 1 16 16 20 20 20 21 21 21 3 3 3 29 29 29 3 3 3 25 25 25 2 2 2 38 38 38 2 2 2 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 4 4 4 4 4 4 33 33 33 33 33 33 5 5 5 5 5 5 17 17 17 17 24 24 24 24 6 6 6 6 19 19 19 19 19 19 42 42 42 42 42 42 42 42 42 17 17 17 17 42 42 42 42 42 42 25 25 25 25 25 25 29 29 29 29 29 29 34 34 34 34 34 34 38 38 38 38 38</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
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                  </module>
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               </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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="2.742126"
                                 y3="-0.794347"
                                 z3="-0.78998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="4.098224"
                                 y3="-0.135042"
                                 z3="-0.420115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a3"
                                 x3="0.23782"
                                 y3="0.745596"
                                 z3="0.13939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a4"
                                 x3="3.889752"
                                 y3="0.958347"
                                 z3="0.59533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.367167"
                                 y3="-0.474031"
                                 z3="0.594088">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a6"
                                 x3="4.042509"
                                 y3="2.261126"
                                 z3="0.348694">
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                                 id="a28"
                                 x3="-1.621211"
                                 y3="1.673947"
                                 z3="1.832048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a29"
                                 x3="0.624445"
                                 y3="3.140452"
                                 z3="0.311073">
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                           </atom>
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                                 id="a30"
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                                 z3="-0.145518">
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                                 id="a35"
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                                 y3="-2.383423"
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                                 x3="4.665497"
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                              <property dictRef="g:atomicType">
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                                 id="a39"
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                           <atom elementType="C"
                                 id="a42"
                                 x3="-6.912655"
                                 y3="-0.782774"
                                 z3="-1.274804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.038999"
                                 y3="-1.667811"
                                 z3="-1.862723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.521738"
                                 y3="-0.847428"
                                 z3="-0.397457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.204169"
                                 y3="0.071615"
                                 z3="-1.849206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H25Cl2N3Pd"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">387.4959</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22N2.C2H3N.2ClH.Pd/c1-7-12(14(5)6)10-8-9-11(2)13(3)4;1-2-3;;;/h7-9,12H,1-2,10H2,3-6H3;1H3;2*1H;/q;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:6,5,25,29,34,38,4,15,17,1,3,2,24,33;42,22,23;20;21;19/E:(3,4)(5,6);;;;/CRV:1.3,2.3,7.3,8.3,9.3,11.3;2.2,3.1;;;/rA:45CCC3C3CC3HHHHHHHHC3HC3HPdClClC2N2NCHHHCHHHNCHHHCHHHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s5;s19;s19;;s19s22;s3;s24;s25;s25;s25;s24;s29;s29;s29;s2;s33;s34;s34;s34;s33;s38;s38;s38;s22;s42;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 1.552574 0.000000 3.083294 3.998911 0.000000 2.511586 1.506681 3.686428 0.000000 3.418472 4.591649 1.435357 4.491444 0.000000 3.510483 2.517100 4.100768 1.334690 5.194858 0.000000 1.101241 2.171970 2.699055 2.672081 2.700717 3.810374 0.000000 2.165538 1.104164 4.535974 2.117435 5.304543 2.598203 3.063224 0.000000 2.902672 2.219849 3.643399 1.097738 4.216114 2.102865 2.624414 3.086585 0.000000 2.940391 4.318577 2.125425 4.572850 1.094614 5.447209 2.257430 5.028174 4.384117 0.000000 1.103781 2.165872 3.960240 3.440780 4.044356 4.465197 1.774746 2.580031 3.820716 3.304923 0.000000 4.033464 5.027550 2.170037 4.739953 1.095693 5.498493 3.114253 5.874470 4.213870 1.825781 4.679088 0.000000 4.411236 3.515250 4.399210 2.124245 5.519152 1.093218 4.525454 3.688769 2.448063 5.952211 5.422874 5.677923 0.000000 3.775445 2.773638 4.585149 2.119810 5.773761 1.095313 4.336960 2.391330 3.088323 5.948947 4.615557 6.235358 1.866931 0.000000 1.495391 2.533405 2.500462 3.115821 3.214381 3.639644 2.151699 2.652778 3.680119 2.932008 2.132222 4.106932 4.476884 3.661946 0.000000 2.206693 2.963819 3.466095 3.746328 4.212508 4.076989 3.098653 2.668741 4.498643 3.861554 2.476049 5.159676 4.993416 3.799602 1.096400 0.000000 2.539747 3.507997 1.483581 3.577221 2.517442 3.876573 2.719304 3.724954 3.951241 2.652441 3.311807 3.471170 4.447800 4.017474 1.340931 2.081912 0.000000 3.525666 4.400612 2.175502 4.424094 3.235752 4.460389 3.805117 4.415648 4.884521 3.464101 4.201003 4.217403 4.952519 4.416187 2.126624 2.407505 1.095088 0.000000 5.173466 6.475449 2.847134 6.425782 2.082678 6.946510 4.634137 7.032730 6.236715 2.531263 5.631908 2.561523 7.204799 7.388061 4.567861 5.316763 3.607918 3.755995 0.000000 5.677669 6.715413 2.944869 6.441834 3.323940 6.507590 5.464478 6.996665 6.503470 4.004014 6.343828 3.979955 6.639752 6.735408 4.586378 5.100759 3.301924 2.815329 2.346587 0.000000 5.726882 7.097244 4.306837 7.248223 2.946812 8.092873 4.954761 7.847328 6.851018 2.825708 5.901483 2.887379 8.423690 8.668696 5.656915 6.469849 5.120562 5.589599 2.300616 4.646675 0.000000 8.178448 9.556860 5.926233 9.573312 5.276034 9.986865 7.737122 10.002824 9.427315 5.546438 8.471464 5.599555 10.199604 10.316974 7.395515 7.895928 6.425143 6.182786 3.200346 3.932176 3.931604 0.000000 7.080783 8.439890 4.798451 8.436040 4.127941 8.877607 6.613816 8.917034 8.278684 4.437113 7.421155 4.482809 9.102268 9.239695 6.338579 6.909325 5.360979 5.210919 2.050236 3.075820 3.083895 1.150274 0.000000 4.015251 4.545279 1.325201 3.788568 2.417350 3.879398 3.629556 5.053119 3.646862 3.325290 5.017538 2.694496 3.845187 4.461603 3.473608 4.365182 2.414730 2.803279 3.543505 3.092710 5.140979 6.418845 5.337089 0.000000 5.143586 5.672059 2.399024 4.792682 2.806492 4.940225 4.521809 6.315208 4.359248 3.874928 6.105374 2.556996 4.683067 5.668617 4.798548 5.748864 3.751098 4.108768 3.596327 3.459408 4.966421 6.231838 5.205650 1.453785 0.000000 5.050058 5.539482 2.741807 4.665933 2.757483 5.038361 4.252691 6.334352 4.011287 3.734577 5.966958 2.125916 4.798120 5.904421 5.022834 6.060911 4.182408 4.761373 3.880712 4.309429 4.736376 6.637667 5.588502 2.116193 1.098275 0.000000 5.924830 6.243343 3.295365 5.169359 3.886590 5.074235 5.377850 6.818730 4.750422 4.943911 6.945751 3.622964 4.593868 5.795677 5.545356 6.433215 4.492975 4.727586 4.567529 4.039264 6.006112 6.958657 6.004858 2.088118 1.095835 1.786793 0.000000 5.657404 6.407544 2.680098 5.693177 2.778305 5.884118 5.024814 7.027080 5.305186 3.865211 6.525270 2.587708 5.702720 6.531209 5.171119 6.080114 4.006155 4.205234 2.881562 2.815258 4.397384 5.214856 4.240481 2.087595 1.105192 1.794557 1.799840 0.000000 4.602123 4.830180 2.431931 3.937590 3.758707 3.529560 4.518017 5.065565 4.079714 4.555704 5.642387 4.146267 3.352729 3.880174 3.821225 4.455033 2.805487 2.804438 4.650779 3.471697 6.481378 7.240787 6.237002 1.455768 2.473294 3.301042 2.494589 3.083338 0.000000 5.379980 5.758327 2.939430 4.982366 4.172050 4.532416 5.329324 5.908823 5.161961 5.003708 6.354139 4.633648 4.358811 4.735530 4.384699 4.893858 3.210034 2.843560 4.562002 2.890902 6.626222 6.758889 5.853855 2.094001 2.843119 3.857254 2.781684 3.101398 1.101233 0.000000 5.234032 5.198578 3.274441 4.044526 4.497438 3.456322 5.090394 5.467872 4.068167 5.342394 6.320182 4.669285 2.944645 3.929070 4.662385 5.313774 3.786736 3.877306 5.499024 4.394820 7.207195 8.073959 7.081571 2.093266 2.645720 3.353885 2.253587 3.453381 1.098412 1.801348 0.000000 4.035273 4.130973 2.602443 3.378066 4.033386 2.850736 4.200585 4.184668 3.802535 4.613670 5.050109 4.587436 2.924658 2.975531 3.167884 3.639886 2.404475 2.400654 5.096979 3.955677 6.872750 7.760674 6.742964 2.101916 3.391354 4.075692 3.528298 4.011261 1.095522 1.796780 1.780773 0.000000 2.517462 1.459496 5.199254 2.444994 5.530544 3.529277 2.877666 2.063903 2.779628 5.121603 2.631463 5.801084 4.421301 3.845455 3.813502 4.180326 4.852775 5.795011 7.490074 8.010613 7.737224 10.583342 9.465703 5.761836 6.726397 6.399784 7.308633 7.486485 6.166037 7.138372 6.431853 5.532474 0.000000 3.195414 2.430579 6.196465 3.706786 6.482755 4.616157 3.799210 2.488754 4.194931 5.900427 2.832350 6.877698 5.597907 4.648812 4.360631 4.412990 5.594138 6.442071 8.305640 8.841410 8.473411 11.262630 10.186332 6.905945 7.966319 7.695667 8.595626 8.649874 7.251715 8.148510 7.615833 6.504959 1.443435 0.000000 4.178373 3.372346 7.134136 4.474945 7.329594 5.392730 4.631774 3.502493 4.817809 6.730430 3.777013 7.620525 6.297335 5.485940 5.425219 5.509885 6.633504 7.513019 9.196170 9.848429 9.182415 12.164847 11.087069 7.807184 8.780268 8.413695 9.392694 9.494803 8.193818 9.130134 8.483500 7.483652 2.090517 1.100814 0.000000 3.020632 2.820087 6.099054 4.263208 6.229925 5.244958 3.645114 2.904603 4.718659 5.497867 2.300026 6.705927 6.263866 5.256261 4.138218 4.127791 5.424720 6.253464 7.908935 8.595099 7.951320 10.727418 9.691802 6.988190 8.060528 7.808239 8.797071 8.622443 7.447648 8.264865 7.949371 6.722283 2.147771 1.113539 1.780128 0.000000 3.587206 2.651493 6.502738 3.866161 6.987341 4.490884 4.390945 2.231777 4.580653 6.466720 3.320484 7.480119 5.511459 4.274196 4.460305 4.288403 5.713267 6.429953 8.744688 9.013508 9.147741 11.661478 10.596668 7.145631 8.318768 8.171951 8.875567 9.021473 7.278744 8.133615 7.637148 6.416074 2.098830 1.100468 1.778426 1.790613 0.000000 2.939482 2.455509 5.290659 3.089817 5.279402 4.361241 2.770907 3.356258 2.889365 4.830017 2.982713 5.323307 5.071090 4.932270 4.410980 5.007483 5.287855 6.337286 7.282213 8.178191 7.144360 10.373885 9.257898 5.884895 6.596537 6.056731 7.254604 7.316308 6.578225 7.568638 6.813764 6.152957 1.445876 2.393827 2.613535 2.751105 3.349252 0.000000 2.783033 2.886023 5.167199 3.742698 4.913193 5.056932 2.504847 3.771655 3.546188 4.278533 2.536175 5.003238 5.812039 5.582417 4.262945 4.867889 5.156062 6.212739 6.795895 7.929917 6.430061 9.772765 8.689826 5.965184 6.656292 6.109723 7.444138 7.233431 6.813322 7.723976 7.190782 6.428723 2.146415 2.703050 2.987686 2.591372 3.739209 1.111690 0.000000 4.008837 3.382231 6.366907 3.941990 6.311452 5.127107 3.860382 4.151601 3.698545 5.851285 3.937083 6.271362 5.776053 5.682453 5.479801 6.011511 6.384208 7.427594 8.310343 9.265072 8.019249 11.380955 10.272411 6.906828 7.544921 6.933931 8.157472 8.292949 7.578149 8.594394 7.733657 7.153386 2.092064 2.661320 2.401801 3.137419 3.634315 1.100885 1.782224 0.000000 3.104685 2.658451 4.824882 2.744175 4.811810 4.016013 2.639293 3.698148 2.179702 4.560892 3.468217 4.685401 4.536050 4.791098 4.469106 5.239719 5.097216 6.166694 6.872374 7.755829 6.785243 10.018107 8.885734 5.245119 5.794785 5.170967 6.399495 6.571778 6.003753 7.027175 6.132811 5.726770 2.107233 3.354826 3.631234 3.754858 4.189544 1.099802 1.786279 1.772651 0.000000 9.666954 11.062979 7.447493 11.100491 6.814066 11.485500 9.250945 11.476441 10.965847 7.051476 9.911829 7.111010 11.685812 11.781961 8.847385 9.276459 7.888519 7.563960 4.740205 5.259312 5.248004 1.540000 2.690271 7.898608 7.662167 8.085990 8.315310 6.609644 8.643760 8.071162 9.460553 9.174003 12.088850 12.723315 13.625606 12.145461 13.109430 11.877423 11.242447 12.875592 11.539023 0.000000 9.878468 11.334383 7.923704 11.505491 7.209326 11.963559 9.495681 11.732497 11.398568 7.290860 10.006636 7.556053 12.246277 12.229966 9.098774 9.468500 8.257575 7.962892 5.186842 5.909277 5.406765 2.148263 3.208785 8.515797 8.375414 8.744099 9.104461 7.360102 9.304470 8.781311 10.174586 9.750724 12.301170 12.834773 13.716601 12.177665 13.237182 12.073683 11.362225 13.050637 11.817205 1.070000 0.000000 10.271504 11.641801 7.939564 11.596058 7.232598 11.997986 9.764045 12.124783 11.371777 7.539878 10.555164 7.377800 12.129792 12.369523 9.532603 10.043833 8.538543 8.278373 5.195779 5.835225 5.488736 2.148263 3.209388 8.295215 7.876173 8.232253 8.480054 6.792956 9.097555 8.543658 9.834365 9.719607 12.632291 13.338671 14.209987 12.791555 13.775614 12.330035 11.705831 13.302741 11.922368 1.070000 1.747303 0.000000 10.039952 11.394257 7.732526 11.394610 7.280935 11.666726 9.704955 11.727695 11.330803 7.577585 10.328059 7.655339 11.842863 11.892990 9.090559 9.443581 8.076386 7.614187 5.204546 5.250682 6.061670 2.148263 3.210620 8.101703 7.926859 8.474633 8.491790 6.876665 8.681691 7.995598 9.499723 9.200640 12.503027 13.130967 14.076962 12.579173 13.438157 12.399339 11.814956 13.428814 12.063197 1.070000 1.747303 1.747303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H25Cl2N3Pd</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.966997"
                                 y3="-0.852474"
                                 z3="-0.821885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="4.350002"
                                 y3="-0.218979"
                                 z3="-0.511295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.532521"
                                 y3="0.767187"
                                 z3="0.156238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.201706"
                                 y3="0.900024"
                                 z3="0.486668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.085666"
                                 y3="-0.427585"
                                 z3="0.656854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.376994"
                                 y3="2.193278"
                                 z3="0.20709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.474402"
                                 y3="-1.107188"
                                 z3="0.129538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="4.741163"
                                 y3="0.221478"
                                 z3="-1.445195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.91365"
                                 y3="0.603891"
                                 z3="1.503701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.22863"
                                 y3="-1.33628"
                                 z3="0.13372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.138103"
                                 y3="-1.798473"
                                 z3="-1.364233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.130644"
                                 y3="-0.554791"
                                 z3="1.744208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.253919"
                                 y3="2.96831"
                                 z3="0.96821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.659398"
                                 y3="2.522319"
                                 z3="-0.798739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.102347"
                                 y3="0.043188"
                                 z3="-1.650355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.389068"
                                 y3="0.144594"
                                 z3="-2.703731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.064771"
                                 y3="0.780468"
                                 z3="-1.228516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.523851"
                                 y3="1.444199"
                                 z3="-1.911221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Pd"
                                 id="a19"
                                 x3="-2.094164"
                                 y3="-0.330521"
                                 z3="0.114578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a20"
                                 x3="-2.039785"
                                 y3="1.82483"
                                 z3="-0.811692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a21"
                                 x3="-2.211486"
                                 y3="-2.43086"
                                 z3="1.046054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.201827"
                                 y3="-0.505491"
                                 z3="-0.629752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a23"
                                 x3="-4.085994"
                                 y3="-0.427086"
                                 z3="-0.361611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a24"
                                 x3="0.564066"
                                 y3="1.892304"
                                 z3="0.855719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.180395"
                                 y3="1.97662"
                                 z3="2.101576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.183717"
                                 y3="1.243434"
                                 z3="2.833743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.070261"
                                 y3="2.983848"
                                 z3="2.518969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.246155"
                                 y3="1.775643"
                                 z3="1.888939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.981429"
                                 y3="3.154924"
                                 z3="0.263386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.104231"
                                 y3="3.656373"
                                 z3="-0.174548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.427262"
                                 y3="3.790325"
                                 z3="1.040566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.73264"
                                 y3="2.97701"
                                 z3="-0.513916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a33"
                                 x3="5.344269"
                                 y3="-1.189908"
                                 z3="-0.065358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.958827"
                                 y3="-1.927902"
                                 z3="-1.142942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.792449"
                                 y3="-2.531741"
                                 z3="-0.752757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.263084"
                                 y3="-2.627864"
                                 z3="-1.65866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.367351"
                                 y3="-1.23864"
                                 z3="-1.897301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="4.923066"
                                 y3="-2.058254"
                                 z3="1.011266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.19605"
                                 y3="-2.836947"
                                 z3="0.693558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.797083"
                                 y3="-2.578381"
                                 z3="1.432584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.461555"
                                 y3="-1.481093"
                                 z3="1.825794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-6.695614"
                                 y3="-0.614966"
                                 z3="-0.987828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.862572"
                                 y3="-1.508663"
                                 z3="-1.552035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.276304"
                                 y3="-0.646484"
                                 z3="-0.08966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.985855"
                                 y3="0.234186"
                                 z3="-1.570581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H25Cl2N3Pd"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">387.4959</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22N2.C2H3N.2ClH.Pd/c1-7-12(14(5)6)10-8-9-11(2)13(3)4;1-2-3;;;/h7-9,12H,1-2,10H2,3-6H3;1H3;2*1H;/q;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:6,5,25,29,34,38,4,15,17,1,3,2,24,33;42,22,23;20;21;19/E:(3,4)(5,6);;;;/CRV:1.3,2.3,7.3,8.3,9.3,11.3;2.2,3.1;;;/rA:45CCC3C3CC3HHHHHHHHC3HC3HPdClClC2N2NCHHHCHHHNCHHHCHHHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s5;s19;s19;;s19s22;s3;s24;s25;s25;s25;s24;s29;s29;s29;s2;s33;s34;s34;s34;s33;s38;s38;s38;s22;s42;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4274887 0.1101232 0.0978149</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-100.23566 -100.22235 -14.16996 -14.14522 -14.09414 -10.14034 -10.12945 -10.11697 -10.09804 -10.09536 -10.09441 -10.07647 -10.07537 -10.07430 -10.06671 -10.06324 -10.06149 -10.05845 -10.04262 -9.07969 -9.06712 -7.10366 -7.09580 -7.09571 -7.09210 -7.08276 -7.08243 -3.39383 -2.12986 -2.12505 -2.08979 -1.02840 -0.97133 -0.96922 -0.86529 -0.83238 -0.81805 -0.80117 -0.78461 -0.75118 -0.74565 -0.74446 -0.73022 -0.71371 -0.70303 -0.63748 -0.62572 -0.59750 -0.58423 -0.56767 -0.55154 -0.54480 -0.53781 -0.52673 -0.51956 -0.51690 -0.51660 -0.50985 -0.50457 -0.49643 -0.48858 -0.46360 -0.45782 -0.45554 -0.44720 -0.44329 -0.44309 -0.43093 -0.42502 -0.42097 -0.41650 -0.41617 -0.40813 -0.40142 -0.39214 -0.37713 -0.37317 -0.36708 -0.33453 -0.32922 -0.31510 -0.31075 -0.30370 -0.28985 -0.28879 -0.27921 -0.27343 -0.26273 -0.25107 -0.24550 -0.23575</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="339">-0.04622 0.01296 0.02761 0.03885 0.04735 0.05132 0.07731 0.08092 0.08811 0.09611 0.10089 0.10856 0.12104 0.12921 0.13451 0.13868 0.13992 0.14457 0.15254 0.16109 0.16300 0.16534 0.16626 0.16778 0.17027 0.17856 0.18126 0.18632 0.19090 0.19445 0.19744 0.20186 0.21259 0.21724 0.22086 0.22781 0.23039 0.24005 0.25836 0.26290 0.26548 0.28421 0.28995 0.29967 0.30940 0.32609 0.32777 0.34091 0.36578 0.37348 0.38093 0.38479 0.41036 0.42806 0.43643 0.43884 0.45123 0.45220 0.45846 0.46342 0.47188 0.47449 0.47562 0.47978 0.48838 0.49138 0.49990 0.50568 0.50704 0.52141 0.52929 0.54199 0.54827 0.55489 0.56477 0.57350 0.58256 0.58874 0.59327 0.61267 0.61855 0.61879 0.62885 0.63311 0.63574 0.64785 0.64935 0.65549 0.66080 0.66865 0.67270 0.67546 0.67736 0.68164 0.68183 0.68323 0.68649 0.68818 0.69079 0.69621 0.69792 0.70476 0.70795 0.71277 0.71427 0.71595 0.71737 0.72594 0.72797 0.72979 0.73606 0.75038 0.75668 0.76229 0.76437 0.76833 0.77168 0.78445 0.79387 0.79763 0.81109 0.81181 0.82327 0.82625 0.83060 0.85247 0.86147 0.87173 0.87309 0.87882 0.88995 0.90194 0.90561 0.91080 0.91697 0.92079 0.93078 0.94386 0.94436 0.95230 0.96155 0.98143 0.98775 0.99668 1.01301 1.03439 1.04580 1.05119 1.05410 1.05654 1.07152 1.07410 1.07912 1.11049 1.12669 1.13736 1.14720 1.15846 1.16600 1.17560 1.19145 1.20033 1.21157 1.21267 1.22422 1.23361 1.25184 1.25972 1.27255 1.27837 1.30266 1.31588 1.32114 1.32944 1.34901 1.35755 1.37646 1.39916 1.40761 1.42264 1.48418 1.49000 1.49931 1.51207 1.51798 1.52367 1.53451 1.54587 1.55287 1.55615 1.55802 1.56394 1.57533 1.58208 1.58660 1.58992 1.60087 1.62040 1.62882 1.63683 1.66158 1.67434 1.68695 1.69328 1.69527 1.70724 1.71586 1.74150 1.75082 1.75379 1.76506 1.77340 1.78209 1.78290 1.78574 1.79195 1.80259 1.80920 1.81171 1.81202 1.82163 1.82359 1.82533 1.83229 1.84613 1.85092 1.85584 1.86583 1.86839 1.87841 1.88724 1.89462 1.90051 1.91415 1.92890 1.93254 1.94684 1.95426 1.96771 1.97420 1.98912 2.00804 2.01374 2.02071 2.02319 2.02898 2.03852 2.05300 2.06841 2.07649 2.08789 2.09543 2.12094 2.12738 2.12761 2.15389 2.16256 2.16784 2.18770 2.20385 2.20861 2.21795 2.22108 2.22801 2.23107 2.25430 2.26249 2.26976 2.29473 2.31906 2.34152 2.34824 2.35709 2.36689 2.37104 2.37531 2.37625 2.37874 2.38480 2.38836 2.39194 2.39736 2.40203 2.40511 2.41300 2.41907 2.43833 2.44086 2.44614 2.46144 2.48256 2.51682 2.52413 2.52922 2.57547 2.59492 2.60575 2.61661 2.62728 2.63749 2.64838 2.66984 2.68826 2.69083 2.69177 2.70443 2.74210 2.75698 2.78166 2.78229 2.79596 2.80043 2.80465 2.81700 2.82889 2.84107 2.84884 2.85516 2.86511 2.87394 2.88350 2.88996 2.91235 2.94256 2.95000 2.95547 2.96445 2.97111 2.97731 3.03156 3.05930 3.09729 3.14447 3.15727 3.19986 3.21332 3.24650 3.37818 51.40530</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2972 3.1384 -0.9272</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2859</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.0947 -153.9588 -145.4986</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5088 6.0259 10.7032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">30.4227 -19.4414 -10.9813 -0.5088 6.0259 10.7032</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-544.5090 30.0649 10.5621 8.2951 -66.5704 -87.1532 -33.8209 5.9229 5.6120 -23.1629</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8296.9925 -2407.1710 -975.2814 92.5823 281.5700 29.9076 49.1347 6.1533 12.4256 -2169.5935 -1865.2190 -563.3556 58.7337 33.0465 11.7175</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.737162"
                                 y3="-0.794308"
                                 z3="-0.792167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="4.092135"
                                 y3="-0.131883"
                                 z3="-0.426063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.229905"
                                 y3="0.733541"
                                 z3="0.143921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.88273"
                                 y3="0.966758"
                                 z3="0.583537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.373862"
                                 y3="-0.484625"
                                 z3="0.595449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.044612"
                                 y3="2.267577"
                                 z3="0.332604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.221974"
                                 y3="-1.081225"
                                 z3="0.137903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="4.502912"
                                 y3="0.333596"
                                 z3="-1.339216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.558984"
                                 y3="0.648087"
                                 z3="1.582911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.026497"
                                 y3="-1.374172"
                                 z3="0.060723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.949854"
                                 y3="-1.724438"
                                 z3="-1.347175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.459316"
                                 y3="-0.638746"
                                 z3="1.676699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.875873"
                                 y3="3.027075"
                                 z3="1.100596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.360413"
                                 y3="2.618954"
                                 z3="-0.655563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.873894"
                                 y3="0.095366"
                                 z3="-1.6289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.189846"
                                 y3="0.227558"
                                 z3="-2.670467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.802926"
                                 y3="0.792944"
                                 z3="-1.223763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.262788"
                                 y3="1.455839"
                                 z3="-1.907992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Pd"
                                 id="a19"
                                 x3="-2.368954"
                                 y3="-0.409816"
                                 z3="-0.019054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a20"
                                 x3="-2.332678"
                                 y3="1.773763"
                                 z3="-0.881389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a21"
                                 x3="-2.473349"
                                 y3="-2.540777"
                                 z3="0.845493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.443327"
                                 y3="-0.634791"
                                 z3="-0.876167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a23"
                                 x3="-4.337516"
                                 y3="-0.534893"
                                 z3="-0.565811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a24"
                                 x3="0.215499"
                                 y3="1.843463"
                                 z3="0.870293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.569688"
                                 y3="1.880497"
                                 z3="2.092744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.212226"
                                 y3="1.137864"
                                 z3="2.818789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.496071"
                                 y3="2.87938"
                                 z3="2.537585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.623457"
                                 y3="1.660843"
                                 z3="1.841394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.617234"
                                 y3="3.129361"
                                 z3="0.31923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.259365"
                                 y3="3.620714"
                                 z3="-0.131059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.027148"
                                 y3="3.756268"
                                 z3="1.12284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.393414"
                                 y3="2.988148"
                                 z3="-0.440936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a33"
                                 x3="5.095986"
                                 y3="-1.084949"
                                 z3="0.037647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.763654"
                                 y3="-1.790186"
                                 z3="-1.030089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.599623"
                                 y3="-2.378831"
                                 z3="-0.621964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.103308"
                                 y3="-2.499347"
                                 z3="-1.578769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.178361"
                                 y3="-1.079058"
                                 z3="-1.760431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="4.662384"
                                 y3="-1.98034"
                                 z3="1.086771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.966476"
                                 y3="-2.772268"
                                 z3="0.733993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.53536"
                                 y3="-2.484544"
                                 z3="1.52922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.159632"
                                 y3="-1.427577"
                                 z3="1.893773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-6.837759"
                                 y3="-0.766799"
                                 z3="-1.267298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.96973"
                                 y3="-1.672314"
                                 z3="-1.874256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.470519"
                                 y3="-0.842297"
                                 z3="-0.373051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.147312"
                                 y3="0.108112"
                                 z3="-1.85401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H25Cl2N3Pd"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">387.4959</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22N2.C2H3N.2ClH.Pd/c1-7-12(14(5)6)10-8-9-11(2)13(3)4;1-2-3;;;/h7-9,12H,1-2,10H2,3-6H3;1H3;2*1H;/q;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:6,5,25,29,34,38,4,15,17,1,3,2,24,33;42,22,23;20;21;19/E:(3,4)(5,6);;;;/CRV:1.3,2.3,7.3,8.3,9.3,11.3;2.2,3.1;;;/rA:45CCC3C3CC3HHHHHHHHC3HC3HPdClClC2N2NCHHHCHHHNCHHHCHHHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s5;s19;s19;;s19s22;s3;s24;s25;s25;s25;s24;s29;s29;s29;s2;s33;s34;s34;s34;s33;s38;s38;s38;s22;s42;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 1.552027 0.000000 3.081708 3.998832 0.000000 2.511223 1.506703 3.686569 0.000000 3.420505 4.594892 1.432598 4.497247 0.000000 3.514210 2.516990 4.115927 1.334654 5.212160 0.000000 1.101259 2.171822 2.694764 2.674124 2.702526 3.817642 0.000000 2.165479 1.104200 4.540731 2.117191 5.309928 2.597172 3.063703 0.000000 2.897738 2.220040 3.627777 1.097775 4.210153 2.102819 2.620337 3.086864 0.000000 2.949827 4.329361 2.124880 4.586431 1.094481 5.469020 2.268788 5.039032 4.388879 0.000000 1.103818 2.165522 3.957670 3.440995 4.044504 4.467251 1.774539 2.578286 3.819073 3.311122 0.000000 4.041903 5.039268 2.169701 4.756681 1.095517 5.526180 3.122980 5.887690 4.220364 1.827447 4.684548 0.000000 4.413862 3.515177 4.412325 2.124218 5.536014 1.093217 4.532140 3.687911 2.447985 5.973341 5.424571 5.706488 0.000000 3.782058 2.773400 4.610321 2.119741 5.797465 1.095295 4.346705 2.389675 3.088264 5.975208 4.618773 6.267524 1.866932 0.000000 1.495618 2.533585 2.500573 3.112817 3.215046 3.643901 2.151074 2.655637 3.668891 2.936980 2.132779 4.112150 4.478056 3.674053 0.000000 2.207210 2.963992 3.466723 3.741767 4.212601 4.076796 3.098530 2.670908 4.488051 3.864856 2.477701 5.163951 4.990080 3.806570 1.096431 0.000000 2.539078 3.508636 1.484063 3.575156 2.515262 3.886560 2.716679 3.730178 3.936275 2.652214 3.310853 3.472128 4.453873 4.038921 1.340793 2.082345 0.000000 3.525727 4.402371 2.175578 4.421640 3.230779 4.470053 3.802734 4.422848 4.868652 3.459549 4.201071 4.214110 4.957294 4.439814 2.127073 2.409065 1.095147 0.000000 5.178606 6.479859 2.843922 6.429746 2.088924 6.958874 4.642418 7.036905 6.231043 2.534453 5.637540 2.564118 7.215518 7.406955 4.566024 5.312146 3.599831 3.738291 0.000000 5.683857 6.716920 2.949602 6.436502 3.334415 6.510564 5.471268 7.000641 6.484720 4.014416 6.352914 3.984155 6.636652 6.750023 4.590320 5.103408 3.303216 2.809169 2.347969 0.000000 5.734241 7.108109 4.303596 7.264377 2.949260 8.115857 4.967599 7.855138 6.863067 2.822042 5.906381 2.892223 8.448590 8.693464 5.654237 6.463052 5.111702 5.571451 2.302028 4.649427 0.000000 8.182476 9.559317 5.924396 9.574500 5.280879 9.995292 7.744965 10.003992 9.419896 5.546756 8.476714 5.599777 10.206094 10.331934 7.391987 7.888504 6.416770 6.164021 3.199535 3.934121 3.926534 0.000000 7.083050 8.440435 4.793117 8.434951 4.130569 8.883752 6.619713 8.916590 8.268685 4.436419 7.425046 4.481078 9.106276 9.252501 6.333166 6.900533 5.349784 5.189148 2.046905 3.073899 3.080660 1.152875 0.000000 4.010037 4.539915 1.326556 3.781458 2.417204 3.889870 3.621621 5.054061 3.621552 3.326731 5.012363 2.695742 3.853870 4.484411 3.471611 4.364192 2.415312 2.805593 3.542260 3.092968 5.143159 6.419827 5.333752 0.000000 5.139314 5.668037 2.398493 4.789222 2.806072 4.953754 4.515150 6.316844 4.338743 3.875182 6.100473 2.555750 4.697021 5.692487 4.796709 5.747644 3.750475 4.108435 3.597581 3.459045 4.972648 6.236463 5.205627 1.453367 0.000000 5.046899 5.537946 2.741146 4.668436 2.757144 5.057474 4.246981 6.337853 3.998663 3.735204 5.962113 2.126445 4.820151 5.930749 5.022016 6.060573 4.182312 4.761219 3.885891 4.311844 4.747524 6.645256 5.592106 2.116000 1.098373 0.000000 5.919209 6.237190 3.295648 5.162396 3.886304 5.084688 5.369604 6.819123 4.725838 4.944497 6.939806 3.622111 4.604416 5.818029 5.543201 6.431961 4.493145 4.729217 4.567593 4.035455 6.012563 6.962647 6.003750 2.087898 1.095934 1.786763 0.000000 5.654945 6.404936 2.678853 5.690523 2.777930 5.896743 5.020773 7.029243 5.286793 3.864244 6.522444 2.582722 5.714718 6.554348 5.169635 6.078855 4.004469 4.202123 2.881781 2.815900 4.400880 5.219816 4.240519 2.087617 1.105376 1.794542 1.800143 0.000000 4.596137 4.823495 2.433252 3.925580 3.757587 3.534087 4.509669 5.066087 4.050618 4.556646 5.637144 4.147326 3.352569 3.901555 3.818316 4.453298 2.806092 2.808350 4.643009 3.461374 6.479130 7.233825 6.225721 1.455540 2.472609 3.301796 2.494601 3.081270 0.000000 5.376677 5.753656 2.941219 4.971024 4.170699 4.535436 5.323309 5.911350 5.133614 5.003987 6.352061 4.631519 4.355407 4.756152 4.384336 4.894970 3.212280 2.849003 4.550614 2.876256 6.619619 6.748183 5.838612 2.094474 2.840767 3.855953 2.779796 3.097162 1.101187 0.000000 5.224857 5.187577 3.275784 4.028220 4.497348 3.456264 5.079277 5.464186 4.035176 5.344125 6.311569 4.672524 2.940654 3.945485 4.657387 5.309693 3.786569 3.881000 5.494879 4.385851 7.209936 8.071213 7.074265 2.093174 2.647473 3.356833 2.256243 3.454394 1.098558 1.801598 0.000000 4.029391 4.125276 2.603664 3.366341 4.032060 2.854196 4.193014 4.185991 3.776444 4.614937 5.045021 4.590353 2.922402 2.997574 3.163907 3.636752 2.404249 2.403859 5.087196 3.943665 6.868462 7.749590 6.728370 2.101692 3.391193 4.077676 3.528962 4.009025 1.095559 1.796620 1.780324 0.000000 2.517363 1.459823 5.195859 2.445300 5.530892 3.525879 2.875763 2.063919 2.784534 5.130694 2.632976 5.809215 4.418969 3.839337 3.814761 4.183564 4.852629 5.796630 7.495623 8.012610 7.750283 10.588429 9.468774 5.752222 6.716931 6.391618 7.296349 7.479559 6.156211 7.131025 6.416422 5.525233 0.000000 3.195001 2.430801 6.194342 3.707075 6.481972 4.612751 3.796093 2.489072 4.199227 5.906673 2.832373 6.883159 5.595493 4.642184 4.363956 4.419754 5.596328 6.447241 8.310651 8.847283 8.481121 11.267433 10.189452 6.899049 7.958468 7.687554 8.585878 8.644329 7.246257 8.146339 7.604783 6.502197 1.443329 0.000000 4.178312 3.372633 7.130691 4.475233 7.328001 5.387800 4.628713 3.502558 4.823815 6.736533 3.778224 7.624984 6.293636 5.476591 5.428452 5.516862 6.635060 7.517582 9.201951 9.853798 9.192306 12.171235 11.091630 7.798182 8.769865 8.402811 9.379788 9.487157 8.186270 9.125856 8.469726 7.479428 2.090488 1.100870 0.000000 3.020687 2.820655 6.096662 4.263715 6.227818 5.243830 3.641444 2.905758 4.720963 5.501713 2.300322 6.708405 6.263141 5.253686 4.142965 4.137158 5.427568 6.259594 7.914136 8.604632 7.955155 10.733207 9.696098 6.982018 8.052696 7.798893 8.787953 8.617080 7.443764 8.264942 7.940182 6.720906 2.147877 1.113560 1.780157 0.000000 3.586149 2.651418 6.503553 3.866454 6.988214 4.487053 4.388242 2.231623 4.584986 6.473326 3.318215 7.487756 5.508834 4.266258 4.463743 4.294608 5.717316 6.437505 8.748535 9.019372 9.153117 11.663744 10.597494 7.142658 8.315171 8.168452 8.870751 9.019344 7.277494 8.135540 7.630767 6.417082 2.098727 1.100493 1.778477 1.790520 0.000000 2.939993 2.455737 5.282138 3.089740 5.276583 4.358349 2.768458 3.356359 2.893488 4.837956 2.987028 5.327260 5.068826 4.927517 4.411247 5.010499 5.284420 6.335012 7.288972 8.179109 7.161773 10.382150 9.263829 5.868826 6.579712 6.040274 7.234045 7.303387 6.562119 7.555033 6.791532 6.140515 1.445821 2.393753 2.613708 2.751161 3.349187 0.000000 2.784368 2.886720 5.157600 3.742989 4.908262 5.056407 2.501646 3.772579 3.547610 4.283900 2.542190 5.002824 5.811625 5.581338 4.264444 4.872958 5.152824 6.210819 6.803376 7.934431 6.444949 9.782935 8.697793 5.949233 6.638614 6.090735 7.423503 7.219845 6.798432 7.712085 7.170259 6.417436 2.146564 2.703021 2.987788 2.591475 3.739191 1.111706 0.000000 4.009445 3.382462 6.357907 3.941699 6.307972 5.122194 3.857926 4.151601 3.704365 5.858640 3.941605 6.274143 5.771964 5.674458 5.480510 6.015425 6.380971 7.425703 8.317442 9.265540 8.038039 11.390305 10.279298 6.889612 7.526138 6.915171 8.134289 8.278306 7.560951 8.579600 7.709530 7.140559 2.092057 2.661638 2.402379 3.137911 3.634645 1.100941 1.782293 0.000000 3.104629 2.658010 4.814059 2.743398 4.809092 4.013059 2.637718 3.697538 2.183070 4.570186 3.472093 4.690849 4.533605 4.786841 4.466898 5.239448 5.090896 6.160592 6.878749 7.752431 6.806948 10.025862 8.890892 5.225266 5.774894 5.152697 6.374947 6.556310 5.982763 7.008047 6.105656 5.709768 2.106978 3.354600 3.631442 3.754698 4.189264 1.099799 1.786222 1.772768 0.000000 9.586742 10.980590 7.361686 11.016338 6.732861 11.410220 9.173452 11.394159 10.872803 6.966048 9.834674 7.026240 11.609578 11.714803 8.761677 9.189955 7.798382 7.467823 4.653575 5.186438 5.163231 1.454252 2.607121 7.818645 7.588595 8.013834 8.245530 6.538069 8.560026 7.988528 9.382306 9.084862 12.009095 12.645125 13.549108 12.070120 13.029200 11.801170 11.169537 12.800986 11.461745 0.000000 9.806405 11.262107 7.854675 11.435968 7.142516 11.904146 9.427916 11.658965 11.322106 7.213981 9.933715 7.487525 12.188565 12.176714 9.021895 9.388360 8.180148 7.880089 5.118869 5.862038 5.326228 2.098223 3.151874 8.456994 8.325870 8.694000 9.060382 7.314275 9.242808 8.722608 10.119395 9.680728 12.230368 12.761880 13.645320 12.104939 13.161961 12.007025 11.296613 12.985402 11.752474 1.098076 0.000000 10.216395 11.584579 7.876995 11.536205 7.171365 11.948536 9.708893 12.069766 11.300309 7.475595 10.502917 7.307522 12.078257 12.330087 9.474937 9.987260 8.476298 8.212278 5.132087 5.787884 5.416770 2.098974 3.153945 8.236145 7.817623 8.172619 8.424109 6.734806 9.036873 8.483972 9.777262 9.656409 12.575557 13.284334 14.155981 12.739729 13.721254 12.273287 11.651403 13.246453 11.863451 1.098073 1.786990 0.000000 9.982220 11.332334 7.668521 11.328758 7.227089 11.606194 9.652242 11.663772 11.257387 7.521262 10.274624 7.599539 11.779671 11.839272 9.024023 9.373548 8.004529 7.531857 5.144708 5.186626 6.012475 2.100392 3.157193 8.040165 7.872951 8.425607 8.438308 6.824951 8.610406 7.921537 9.433583 9.123343 12.445888 13.075757 14.024302 12.528060 13.378778 12.348228 11.769054 13.379772 12.010462 1.097963 1.789375 1.789128 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H25Cl2N3Pd</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.966885"
                                 y3="-0.855102"
                                 z3="-0.819068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="4.348532"
                                 y3="-0.217282"
                                 z3="-0.51407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.528943"
                                 y3="0.75474"
                                 z3="0.16163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.198919"
                                 y3="0.909611"
                                 z3="0.47481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.087747"
                                 y3="-0.437441"
                                 z3="0.662363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.382758"
                                 y3="2.199844"
                                 z3="0.187051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.476583"
                                 y3="-1.107435"
                                 z3="0.134191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="4.739265"
                                 y3="0.21644"
                                 z3="-1.451337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.901478"
                                 y3="0.622534"
                                 z3="1.491779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.220537"
                                 y3="-1.34751"
                                 z3="0.138317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.138977"
                                 y3="-1.802944"
                                 z3="-1.357952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.140492"
                                 y3="-0.56391"
                                 z3="1.749277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.257722"
                                 y3="2.981106"
                                 z3="0.94145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.673404"
                                 y3="2.520065"
                                 z3="-0.819256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.09715"
                                 y3="0.035268"
                                 z3="-1.648329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.381015"
                                 y3="0.135167"
                                 z3="-2.702655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.057021"
                                 y3="0.76797"
                                 z3="-1.225237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.509941"
                                 y3="1.427451"
                                 z3="-1.907244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Pd"
                                 id="a19"
                                 x3="-2.100017"
                                 y3="-0.328784"
                                 z3="0.112304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a20"
                                 x3="-2.041475"
                                 y3="1.832336"
                                 z3="-0.803715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a21"
                                 x3="-2.225313"
                                 y3="-2.435611"
                                 z3="1.031497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.20583"
                                 y3="-0.499287"
                                 z3="-0.637286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a23"
                                 x3="-4.088195"
                                 y3="-0.418943"
                                 z3="-0.366068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a24"
                                 x3="0.564934"
                                 y3="1.881503"
                                 z3="0.860817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.17774"
                                 y3="1.966377"
                                 z3="2.107216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.186349"
                                 y3="1.232619"
                                 z3="2.838968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.065845"
                                 y3="2.973391"
                                 z3="2.524914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.244206"
                                 y3="1.766476"
                                 z3="1.896158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.978013"
                                 y3="3.143931"
                                 z3="0.265641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.098574"
                                 y3="3.645643"
                                 z3="-0.167355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.42923"
                                 y3="3.779485"
                                 z3="1.039788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.724744"
                                 y3="2.966055"
                                 z3="-0.516025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a33"
                                 x3="5.34474"
                                 y3="-1.183214"
                                 z3="-0.060607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.959509"
                                 y3="-1.92941"
                                 z3="-1.132263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.794658"
                                 y3="-2.528369"
                                 z3="-0.737686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.264689"
                                 y3="-2.63509"
                                 z3="-1.641437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.366059"
                                 y3="-1.245965"
                                 z3="-1.892988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="4.925677"
                                 y3="-2.042843"
                                 z3="1.023746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.199952"
                                 y3="-2.825759"
                                 z3="0.713499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.800933"
                                 y3="-2.557496"
                                 z3="1.449341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.463367"
                                 y3="-1.459178"
                                 z3="1.833168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-6.615303"
                                 y3="-0.606627"
                                 z3="-0.978915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.788751"
                                 y3="-1.522733"
                                 z3="-1.558947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.219322"
                                 y3="-0.645654"
                                 z3="-0.062727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.923751"
                                 y3="0.261458"
                                 z3="-1.576254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H25Cl2N3Pd"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">387.4959</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22N2.C2H3N.2ClH.Pd/c1-7-12(14(5)6)10-8-9-11(2)13(3)4;1-2-3;;;/h7-9,12H,1-2,10H2,3-6H3;1H3;2*1H;/q;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:6,5,25,29,34,38,4,15,17,1,3,2,24,33;42,22,23;20;21;19/E:(3,4)(5,6);;;;/CRV:1.3,2.3,7.3,8.3,9.3,11.3;2.2,3.1;;;/rA:45CCC3C3CC3HHHHHHHHC3HC3HPdClClC2N2NCHHHCHHHNCHHHCHHHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s5;s19;s19;;s19s22;s3;s24;s25;s25;s25;s24;s29;s29;s29;s2;s33;s34;s34;s34;s33;s38;s38;s38;s22;s42;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4285908 0.1103912 0.0980304</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">6 6 6 6 6 6 1 1 1 1 1 1 1 1 6 1 6 1 46 17 17 6 7 7 6 1 1 1 6 1 1 1 7 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000129326 0.000026653 0.000090759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208472 -0.000014647 -0.000082775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000699726 -0.001703982 0.000266483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000040837 0.000017663 -0.000021107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001353630 0.000670298 -0.000074076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042375 -0.000029791 0.000023781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021805 0.000007630 -0.000051815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023328 0.000018490 0.000004198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030832 0.000010729 -0.000019604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048353 -0.000005207 -0.000052527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011600 -0.000021079 0.000010689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068670 0.000050944 0.000021462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031324 0.000001168 -0.000006707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012212 -0.000004439 -0.000011290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076466 0.000132528 0.000002299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022040 -0.000017777 -0.000026556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056873 0.000020380 -0.000037215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059959 -0.000031415 -0.000014082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000731542 0.000176928 -0.000338199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047592 0.000367489 -0.000118184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000429 -0.000333056 0.000141762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049411365 -0.004628511 -0.013699213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005638829 0.000523695 0.001617334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000280211 0.000864607 0.000411747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000049667 -0.000030879 -0.000222167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002944 -0.000035716 0.000009647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035590 0.000050238 0.000008765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000053465 -0.000080521 -0.000039438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000257613 -0.000150966 0.000049037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010391 0.000020867 -0.000045760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048969 0.000037401 0.000012657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013221 0.000024061 0.000006124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000138002 -0.000061919 0.000034374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054401 0.000024237 0.000062206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019501 -0.000015927 0.000009320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004499 -0.000002560 -0.000018214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006932 0.000007936 -0.000010578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011459 -0.000007744 -0.000037277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006350 0.000001355 0.000021158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027947 -0.000010076 0.000004826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010046 -0.000000724 -0.000021752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057280124 0.005621046 0.015725088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361738 -0.016711107 -0.010459044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009543288 -0.001190765 0.017210661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003545238 0.016412461 -0.010336795</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057280124</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007413436</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1758.78794668</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2373.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  1 16:06:41 2022</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">C C C C C C H H H H H H H H C H C H Pd Cl Cl C N N C H H H C H H H N C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.153208 0.001626 -0.042905 0.006424 0.077747 -0.010724 -0.002461 -0.020637 -0.004435 0.042364 0.006014 0.031096 0.013657 0.015877 -0.049739 0.005692 0.002874 0.035790 -0.120322 -0.348290 -0.306397 -0.281955 0.191713 -0.204368 0.107036 0.046610 0.029949 0.074205 0.102418 0.053741 0.030270 0.052599 -0.327734 0.120425 0.017612 -0.012401 0.018340 0.115982 -0.002982 0.021250 0.014844 0.134687 0.071307 0.070029 0.069964</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-100.23584 -100.22283 -14.16917 -14.14457 -14.09394 -10.13994 -10.12745 -10.11624 -10.09735 -10.09501 -10.09417 -10.07631 -10.07524 -10.07391 -10.06638 -10.06300 -10.06127 -10.05821 -10.04268 -9.07986 -9.06758 -7.10385 -7.09597 -7.09587 -7.09258 -7.08322 -7.08289 -3.39438 -2.13037 -2.12562 -2.09027 -1.02764 -0.97180 -0.96900 -0.86505 -0.83222 -0.82642 -0.80095 -0.78413 -0.75084 -0.74549 -0.74456 -0.73047 -0.71355 -0.70268 -0.63722 -0.62543 -0.59727 -0.58383 -0.57251 -0.55128 -0.54447 -0.53763 -0.52638 -0.51936 -0.51815 -0.51807 -0.51341 -0.50444 -0.49620 -0.48855 -0.46319 -0.45728 -0.45525 -0.44709 -0.44312 -0.44272 -0.43064 -0.42466 -0.41869 -0.41400 -0.41146 -0.40777 -0.40114 -0.39170 -0.37694 -0.37318 -0.36679 -0.33473 -0.32886 -0.31470 -0.31057 -0.30316 -0.28995 -0.28892 -0.27945 -0.27359 -0.26306 -0.25089 -0.24599 -0.23626</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">C C C C C C H H H H H H H H C H C H Pd Cl Cl C N N C H H H C H H H N C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.152404 0.002141 -0.043446 0.006259 0.078614 -0.010286 -0.002516 -0.020766 -0.004747 0.042566 0.005904 0.031441 0.013622 0.015903 -0.049288 0.005444 0.002386 0.036112 -0.118176 -0.348162 -0.306126 -0.273949 0.201970 -0.205225 0.106675 0.046131 0.029874 0.073820 0.102212 0.053467 0.029823 0.052527 -0.327653 0.120495 0.017528 -0.012452 0.018242 0.116136 -0.003095 0.021151 0.014601 0.085251 0.081973 0.080553 0.080663</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 dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2583 3.0752 -0.9199</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2202</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.8427 -154.1535 -145.3789</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5846 5.9779 10.5903</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.9490 -19.3618 -10.5872 -0.5846 5.9779 10.5903</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-535.7588 29.4677 10.3945 7.8364 -65.4475 -85.6092 -34.4164 5.7126 5.4663 -22.9148</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8370.3014 -2405.2034 -972.2683 82.4932 265.8706 30.8267 48.9950 6.3420 12.2478 -2163.7533 -1859.4820 -562.0771 56.2857 33.6018 11.7425</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="91">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="91">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1758.7879467</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.15E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.519E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">21.9529991,-14.7799722,-7.1730269,0.0641993,5.2386335,7.8136907</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H25Cl2N3Pd1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0841119 1.2203842 -0.3296812</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.73716237"
                        y3="-0.79430752"
                        z3="-0.79216703">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001945 -0.000000770 -0.000001254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003630 -0.000002043 0.000001024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000012104 0.000019805 0.000006145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002654 -0.000000581 -0.000002184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000027052 -0.000007172 -0.000005548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001329 -0.000000031 -0.000000456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000962 -0.000001465 -0.000000330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001449 0.000001309 0.000000065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002390 0.000000177 -0.000001076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002702 0.000000310 0.000000927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000122 0.000000909 -0.000000581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005838 0.000001435 0.000001776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000673 -0.000000372 0.000000402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000195 -0.000000231 0.000000014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001749 -0.000000079 -0.000000474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000787 -0.000000639 0.000000120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000120 0.000000737 0.000000533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000365 0.000000225 0.000000426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000021006 0.000001339 0.000006507</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001283 0.000000253 0.000000806</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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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000120 -0.000000797 0.000000265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000160 -0.000000289 -0.000001002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000338 -0.000000391 -0.000000828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000746 -0.000000052 -0.000000843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001015 -0.000000297 0.000000473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000160 -0.000000375 -0.000000728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000281 -0.000001118 -0.000001206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001105 -0.000000680 -0.000000619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000008443 0.000005536 0.000002553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002256 0.000004787 0.000003567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000000091 -0.000001465 -0.000004676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000000407 -0.000004220 0.000005742</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="4.0921345"
                        y3="-0.1318825"
                        z3="-0.42606271"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.22990458"
                        y3="0.73354053"
                        z3="0.14392089"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.88273022"
                        y3="0.9667584"
                        z3="0.58353739"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.37386179"
                        y3="-0.48462452"
                        z3="0.59544878"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.04461171"
                        y3="2.26757678"
                        z3="0.33260378"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.22197416"
                        y3="-1.08122549"
                        z3="0.13790258"/>
                  <atom elementType="H"
                        id="a8"
                        x3="4.50291178"
                        y3="0.3335962"
                        z3="-1.33921571"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.55898383"
                        y3="0.64808695"
                        z3="1.58291072"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.026497"
                        y3="-1.37417177"
                        z3="0.06072298"/>
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                        id="a11"
                        x3="2.94985401"
                        y3="-1.72443833"
                        z3="-1.34717491"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.45931649"
                        y3="-0.63874554"
                        z3="1.67669895"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.87587257"
                        y3="3.02707521"
                        z3="1.10059574"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.36041348"
                        y3="2.61895442"
                        z3="-0.65556319"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.87389395"
                        y3="0.09536562"
                        z3="-1.6289002"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.18984601"
                        y3="0.22755784"
                        z3="-2.67046688"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.80292576"
                        y3="0.79294433"
                        z3="-1.22376336"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.26278801"
                        y3="1.45583873"
                        z3="-1.9079917"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="-2.36895424"
                        y3="-0.40981638"
                        z3="-0.01905421"/>
                  <atom elementType="Cl"
                        id="a20"
                        x3="-2.3326776"
                        y3="1.77376323"
                        z3="-0.88138909"/>
                  <atom elementType="Cl"
                        id="a21"
                        x3="-2.47334941"
                        y3="-2.54077714"
                        z3="0.84549321"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.44332745"
                        y3="-0.63479123"
                        z3="-0.87616715"/>
                  <atom elementType="N"
                        id="a23"
                        x3="-4.33751553"
                        y3="-0.53489276"
                        z3="-0.56581092"/>
                  <atom elementType="N"
                        id="a24"
                        x3="0.21549872"
                        y3="1.84346302"
                        z3="0.87029277"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.56968754"
                        y3="1.88049703"
                        z3="2.09274401"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.21222628"
                        y3="1.1378645"
                        z3="2.81878944"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.49607147"
                        y3="2.87938035"
                        z3="2.5375849"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.62345716"
                        y3="1.66084298"
                        z3="1.84139358"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.61723374"
                        y3="3.12936132"
                        z3="0.31923022"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.25936487"
                        y3="3.62071389"
                        z3="-0.13105945"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.02714849"
                        y3="3.75626781"
                        z3="1.12283981"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.39341439"
                        y3="2.98814762"
                        z3="-0.44093595"/>
                  <atom elementType="N"
                        id="a33"
                        x3="5.09598632"
                        y3="-1.08494947"
                        z3="0.03764707"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.76365374"
                        y3="-1.79018562"
                        z3="-1.03008913"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.59962319"
                        y3="-2.37883108"
                        z3="-0.62196395"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.10330774"
                        y3="-2.49934742"
                        z3="-1.57876868"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.17836072"
                        y3="-1.07905767"
                        z3="-1.76043093"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.6623838"
                        y3="-1.98034007"
                        z3="1.08677133"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.96647574"
                        y3="-2.77226764"
                        z3="0.73399347"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.53536036"
                        y3="-2.48454403"
                        z3="1.52922005"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.15963198"
                        y3="-1.42757697"
                        z3="1.89377274"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-6.83775878"
                        y3="-0.76679936"
                        z3="-1.26729808"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.96973048"
                        y3="-1.67231404"
                        z3="-1.87425582"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.47051948"
                        y3="-0.84229677"
                        z3="-0.3730511"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.14731228"
                        y3="0.10811189"
                        z3="-1.85400976"/>
               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">387.4959</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22N2.C2H3N.2ClH.Pd/c1-7-12(14(5)6)10-8-9-11(2)13(3)4;1-2-3;;;/h7-9,12H,1-2,10H2,3-6H3;1H3;2*1H;/q;;;;+2/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:6,5,25,29,34,38,4,15,17,1,3,2,24,33;42,22,23;20;21;19/E:(3,4)(5,6);;;;/CRV:1.3,2.3,7.3,8.3,9.3,11.3;2.2,3.1;;;/rA:45CCC3C3CC3HHHHHHHHC3HC3HPdClClC2N2NCHHHCHHHNCHHHCHHHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s5;s19;s19;;s19s22;s3;s24;s25;s25;s25;s24;s29;s29;s29;s2;s33;s34;s34;s34;s33;s38;s38;s38;s22;s42;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-YUSEFS-MACBOOK-PRO</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ROOT</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">took dream537_nr2_combo3nr2 and moved dma from alkene to atom 5</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64M-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H25Cl2N3Pd)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RMN15</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RMN15/def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.737162"
                        y3="-0.794308"
                        z3="-0.792167">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="4.092135"
                        y3="-0.131883"
                        z3="-0.426063">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="0.229905"
                        y3="0.733541"
                        z3="0.143921">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="3.88273"
                        y3="0.966758"
                        z3="0.583537">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.373862"
                        y3="-0.484625"
                        z3="0.595449">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="4.044612"
                        y3="2.267577"
                        z3="0.332604">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="2.221974"
                        y3="-1.081225"
                        z3="0.137903">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="4.502912"
                        y3="0.333596"
                        z3="-1.339216">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="3.558984"
                        y3="0.648087"
                        z3="1.582911">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.026497"
                        y3="-1.374172"
                        z3="0.060723">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="2.949854"
                        y3="-1.724438"
                        z3="-1.347175">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.459316"
                        y3="-0.638746"
                        z3="1.676699">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="3.875873"
                        y3="3.027075"
                        z3="1.100596">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="4.360413"
                        y3="2.618954"
                        z3="-0.655563">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="1.873894"
                        y3="0.095366"
                        z3="-1.6289">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="2.189846"
                        y3="0.227558"
                        z3="-2.670467">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="0.802926"
                        y3="0.792944"
                        z3="-1.223763">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="0.262788"
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                        z3="-1.907992">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Pd"
                        id="a19"
                        x3="-2.368954"
                        y3="-0.409816"
                        z3="-0.019054">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a20"
                        x3="-2.332678"
                        y3="1.773763"
                        z3="-0.881389">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a21"
                        x3="-2.473349"
                        y3="-2.540777"
                        z3="0.845493">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.443327"
                        y3="-0.634791"
                        z3="-0.876167">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a23"
                        x3="-4.337516"
                        y3="-0.534893"
                        z3="-0.565811">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a24"
                        x3="0.215499"
                        y3="1.843463"
                        z3="0.870293">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.569688"
                        y3="1.880497"
                        z3="2.092744">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.212226"
                        y3="1.137864"
                        z3="2.818789">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.496071"
                        y3="2.87938"
                        z3="2.537585">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.623457"
                        y3="1.660843"
                        z3="1.841394">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="0.617234"
                        y3="3.129361"
                        z3="0.31923">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.259365"
                        y3="3.620714"
                        z3="-0.131059">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="1.027148"
                        y3="3.756268"
                        z3="1.12284">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="1.393414"
                        y3="2.988148"
                        z3="-0.440936">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a33"
                        x3="5.095986"
                        y3="-1.084949"
                        z3="0.037647">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="5.763654"
                        y3="-1.790186"
                        z3="-1.030089">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="6.599623"
                        y3="-2.378831"
                        z3="-0.621964">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="5.103308"
                        y3="-2.499347"
                        z3="-1.578769">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
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                        y3="-1.079058"
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                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a38"
                        x3="4.662384"
                        y3="-1.98034"
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="3.966476"
                        y3="-2.772268"
                        z3="0.733993">
                     <property dictRef="g:atomicType">
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                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="5.53536"
                        y3="-2.484544"
                        z3="1.52922">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="4.159632"
                        y3="-1.427577"
                        z3="1.893773">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a42"
                        x3="-6.837759"
                        y3="-0.766799"
                        z3="-1.267298">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.96973"
                        y3="-1.672314"
                        z3="-1.874256">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.470519"
                        y3="-0.842297"
                        z3="-0.373051">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.147312"
                        y3="0.108112"
                        z3="-1.85401">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C14H25Cl2N3Pd"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">387.4959</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22N2.C2H3N.2ClH.Pd/c1-7-12(14(5)6)10-8-9-11(2)13(3)4;1-2-3;;;/h7-9,12H,1-2,10H2,3-6H3;1H3;2*1H;/q;;;;+2/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:6,5,25,29,34,38,4,15,17,1,3,2,24,33;42,22,23;20;21;19/E:(3,4)(5,6);;;;/CRV:1.3,2.3,7.3,8.3,9.3,11.3;2.2,3.1;;;/rA:45CCC3C3CC3HHHHHHHHC3HC3HPdClClC2N2NCHHHCHHHNCHHHCHHHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s5;s19;s19;;s19s22;s3;s24;s25;s25;s25;s24;s29;s29;s29;s2;s33;s34;s34;s34;s33;s38;s38;s38;s22;s42;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">took dream537_nr2_combo3nr2 and moved dma from alkene to atom 5</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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 15 15 17 19 19 19 22 22 24 24 25 25 25 29 29 29 33 33 34 34 34 38 38 38 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 7 11 15 4 8 33 5 17 24 6 9 10 12 19 13 14 16 17 18 20 21 23 23 42 25 29 26 27 28 30 31 32 34 38 35 36 37 39 40 41 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.552 1.1013 1.1038 1.4956 1.5067 1.1042 1.4598 1.4326 1.4841 1.3266 1.3347 1.0978 1.0945 1.0955 2.0889 1.0932 1.0953 1.0964 1.3408 1.0951 2.348 2.302 2.0469 1.1529 1.4543 1.4534 1.4555 1.0984 1.0959 1.1054 1.1012 1.0986 1.0956 1.4433 1.4458 1.1009 1.1136 1.1005 1.1117 1.1009 1.0998 1.0981 1.0981 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 6 3 3 3 10 10 12 4 4 13 1 1 16 3 3 15 5 5 20 21 3 3 25 24 24 24 26 26 27 24 24 24 30 30 31 2 2 34 33 33 33 35 35 36 33 33 33 39 39 40 22 22 22 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 15 15 15 17 17 17 19 19 19 19 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">7 11 15 11 15 15 4 8 33 8 33 33 17 24 24 6 9 9 10 12 19 12 19 19 13 14 14 16 17 17 15 18 18 20 21 23 23 25 29 29 26 27 28 27 28 28 30 31 32 31 32 32 34 38 38 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">108.6872 108.0614 112.4571 107.1724 110.9435 109.3399 110.3617 108.0369 113.3672 107.365 111.0249 106.385 119.1587 122.2964 118.3805 124.5999 116.0609 119.3314 113.7882 117.6182 106.2213 113.1175 100.8656 102.7607 121.7573 121.1493 117.0922 115.9033 126.9761 117.032 124.4756 114.1784 121.3385 97.2725 84.2426 88.4863 90.008 119.1929 121.9296 116.4262 111.281 109.1684 108.5847 109.0309 109.0386 109.7216 109.2262 109.2805 110.1429 109.9701 109.741 108.4673 113.7104 115.3776 111.8964 109.7727 113.6633 110.4586 107.0049 107.7822 107.9382 113.4924 109.7207 110.9944 107.3167 107.7416 107.3235 109.8014 109.8617 109.982 108.9166 109.1389 109.117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="8">A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="8">5 20 23 19 5 20 23 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="8">19 19 22 23 19 19 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="8">23 21 42 22 23 21 42 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="8">21 23 21 20 21 23 21 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="8">-1 -1 -1 -1 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">174.2505</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="8">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.4942</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7759</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.3117</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.5972</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9768</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1302</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1053</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">7 7 7 11 11 11 15 15 15 2 2 7 7 11 11 1 1 8 8 33 33 1 1 4 4 8 8 17 17 17 24 24 24 5 5 24 24 5 5 17 17 2 2 9 9 3 3 10 10 12 12 3 3 3 10 10 10 12 12 12 1 1 16 16 20 20 20 21 21 21 3 3 3 29 29 29 3 3 3 25 25 25 2 2 2 38 38 38 2 2 2 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 4 4 4 4 4 4 33 33 33 33 33 33 5 5 5 5 5 5 17 17 17 17 24 24 24 24 6 6 6 6 19 19 19 19 19 19 42 42 42 42 42 42 42 42 42 17 17 17 17 42 42 42 42 42 42 25 25 25 25 25 25 29 29 29 29 29 29 34 34 34 34 34 34 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">4 8 33 4 8 33 4 8 33 16 17 16 17 16 17 6 9 6 9 6 9 34 38 34 38 34 38 10 12 19 10 12 19 15 18 15 18 25 29 25 29 13 14 13 14 20 21 20 21 20 21 43 44 45 43 44 45 43 44 45 3 18 3 18 43 44 45 43 44 45 26 27 28 26 27 28 30 31 32 30 31 32 35 36 37 35 36 37 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-51.5341 -168.6413 73.7218 -167.519 75.3739 -42.2631 71.7031 -45.404 -163.041 72.8001 -103.651 -165.2339 18.3149 -47.2404 136.3084 -111.2708 67.7068 6.2516 -174.7708 122.1537 -58.8687 80.5026 -50.7321 -154.5983 74.167 -38.0921 -169.3268 22.7726 158.4055 -87.2746 -161.9661 -26.3332 87.9867 -66.5636 112.4476 117.9888 -63.0 -7.4313 -169.027 167.8653 6.2696 179.7557 -0.6619 0.8093 -179.6083 -5.2858 175.6827 -124.2062 56.7623 118.833 -60.1985 121.8641 -119.9808 1.507 2.7385 120.8936 -117.6186 -112.7669 5.3882 126.8761 -3.9638 177.0923 179.62 0.6762 127.0825 -113.5797 6.9973 -53.9049 65.4329 -173.9901 61.8066 -177.8038 -58.2135 -135.604 -15.2144 104.376 88.85 -150.8058 -31.7436 -73.2246 47.1196 166.1818 171.8979 -68.3115 53.1804 -55.1796 64.611 -173.8971 73.3779 -166.5836 -48.1349 -58.7139 61.3246 179.7732</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </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="129">0.00000 0.00082 0.00128 0.00152 0.00237 0.00293 0.00353 0.00394 0.00485 0.00872 0.00996 0.01237 0.01327 0.01472 0.01680 0.01872 0.01905 0.01984 0.02198 0.02330 0.02393 0.02728 0.02978 0.03157 0.03504 0.03647 0.03843 0.03964 0.04042 0.04057 0.04370 0.04766 0.04899 0.05049 0.05474 0.05628 0.05661 0.05759 0.05808 0.05820 0.05864 0.05879 0.05955 0.06770 0.07305 0.07813 0.08368 0.08419 0.09615 0.09937 0.09996 0.10408 0.10593 0.10676 0.10882 0.11078 0.11742 0.11961 0.12066 0.12144 0.12257 0.12418 0.12648 0.12787 0.12924 0.14272 0.14365 0.14758 0.15264 0.15350 0.15408 0.15415 0.16048 0.16202 0.16316 0.16549 0.16798 0.16895 0.17212 0.19101 0.19216 0.20013 0.20145 0.21002 0.21699 0.24261 0.25227 0.29200 0.31153 0.31339 0.31575 0.31821 0.33503 0.33676 0.33855 0.34495 0.34605 0.34616 0.34791 0.34826 0.35042 0.35171 0.35241 0.35329 0.35648 0.35688 0.35694 0.35745 0.36003 0.36040 0.36121 0.36332 0.36371 0.36426 0.36705 0.36875 0.37550 0.38023 0.38182 0.38890 0.39276 0.40017 0.40185 0.47573 0.62714 0.65618 0.65935 0.69412 1.36052</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between NR and scaled steps= 0.56 degrees.</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 87.27 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.01762931 0.00066913 0.00000068</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00064841 0.00000477 0.00000475</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">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 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 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="219">2.93291 2.08108 2.08590 2.82632 2.84727 2.08664 2.75867 2.70729 2.80447 2.50679 2.52213 2.07451 2.06828 2.07024 3.94730 2.06588 2.06980 2.07195 2.53374 2.06953 4.43703 4.35020 3.86827 2.17861 2.74811 2.74647 2.75055 2.07563 2.07102 2.08885 2.08094 2.07598 2.07030 2.72749 2.73220 2.08034 2.10432 2.07963 2.10082 2.08048 2.07832 2.07506 2.07504 2.07483 1.89691 1.88605 1.96276 1.87051 1.93631 1.90838 1.92613 1.88564 1.97863 1.87384 1.93779 1.85676 2.07971 2.13443 2.06618 2.17467 2.02567 2.08271 1.98591 2.05271 1.85402 1.97421 1.76054 1.79362 2.12506 2.11446 2.04364 2.02293 2.21612 2.04259 2.17251 1.99279 2.11776 1.69768 1.47033 1.54435 1.57098 2.08033 2.12814 2.03195 1.94223 1.90534 1.89513 1.90295 1.90308 1.91502 1.90632 1.90733 1.92237 1.91936 1.91533 1.89310 1.98464 2.01373 1.95298 1.91589 1.98382 1.92786 1.86759 1.88115 1.88387 1.98083 1.91498 1.93721 1.87302 1.88047 1.87314 1.91644 1.91737 1.91965 1.90079 1.90462 1.90476 3.04131 3.11534 3.13769 3.16428 3.15197 3.15878 3.14360 3.12664 -0.89980 -2.94367 1.28635 -2.92410 1.31521 -0.73795 1.25105 -0.79282 -2.84599 1.27132 -1.80830 -2.88322 0.32035 -0.82384 2.37973 -1.94349 1.18025 0.10767 -3.05177 2.13054 -1.02890 1.40478 -0.88575 -2.69853 1.29413 -0.66513 -2.95566 0.39746 2.76439 -1.52338 -2.82688 -0.45995 1.53546 -1.16179 1.96251 2.05930 -1.09958 -0.12965 -2.95007 2.92981 0.10939 3.13743 -0.01147 0.01422 -3.13467 -0.09202 3.06661 -2.16759 0.99105 2.07424 -1.05031 2.05074 -2.17098 -0.05238 -0.02853 2.03293 -2.13165 -2.04451 0.01695 2.13555 -0.06923 3.09083 3.13495 0.01183 2.14077 -2.06008 0.04421 -1.01818 1.06415 -3.11474 1.07883 -3.10315 -1.01591 -2.36657 -0.26536 1.82188 1.55151 -2.63125 -0.55321 -1.27728 0.82314 2.90118 3.00000 -1.19244 0.92799 -0.96321 1.12754 -3.03521 1.28058 -2.90755 -0.84025 -1.02490 1.07015 3.13745</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000012 0.000002 0.147057 0.017625</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.049166e-07</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">454</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">430</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">430</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">739</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">454</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">91</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2098.2635955298</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 1.552027 0.000000 3.081708 3.998832 0.000000 2.511223 1.506703 3.686569 0.000000 3.420505 4.594892 1.432598 4.497247 0.000000 3.514210 2.516990 4.115927 1.334654 5.212160 0.000000 1.101259 2.171822 2.694764 2.674124 2.702526 3.817642 0.000000 2.165479 1.104200 4.540731 2.117191 5.309928 2.597172 3.063703 0.000000 2.897738 2.220040 3.627777 1.097775 4.210153 2.102819 2.620337 3.086864 0.000000 2.949827 4.329361 2.124880 4.586431 1.094481 5.469020 2.268788 5.039032 4.388879 0.000000 1.103818 2.165522 3.957670 3.440995 4.044504 4.467251 1.774539 2.578286 3.819073 3.311122 0.000000 4.041903 5.039268 2.169701 4.756681 1.095517 5.526180 3.122980 5.887690 4.220364 1.827447 4.684548 0.000000 4.413862 3.515177 4.412325 2.124218 5.536014 1.093217 4.532140 3.687911 2.447985 5.973341 5.424571 5.706488 0.000000 3.782058 2.773400 4.610321 2.119741 5.797465 1.095295 4.346705 2.389675 3.088264 5.975208 4.618773 6.267524 1.866932 0.000000 1.495618 2.533585 2.500573 3.112817 3.215046 3.643901 2.151074 2.655637 3.668891 2.936980 2.132779 4.112150 4.478056 3.674053 0.000000 2.207210 2.963992 3.466723 3.741767 4.212601 4.076796 3.098530 2.670908 4.488051 3.864856 2.477701 5.163951 4.990080 3.806570 1.096431 0.000000 2.539078 3.508636 1.484063 3.575156 2.515262 3.886560 2.716679 3.730178 3.936275 2.652214 3.310853 3.472128 4.453873 4.038921 1.340793 2.082345 0.000000 3.525727 4.402371 2.175578 4.421640 3.230779 4.470053 3.802734 4.422848 4.868652 3.459549 4.201071 4.214110 4.957294 4.439814 2.127073 2.409065 1.095147 0.000000 5.178606 6.479859 2.843922 6.429746 2.088924 6.958874 4.642418 7.036905 6.231043 2.534453 5.637540 2.564118 7.215518 7.406955 4.566024 5.312146 3.599831 3.738291 0.000000 5.683857 6.716920 2.949602 6.436502 3.334415 6.510564 5.471268 7.000641 6.484720 4.014416 6.352914 3.984155 6.636652 6.750023 4.590320 5.103408 3.303216 2.809169 2.347969 0.000000 5.734241 7.108109 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5.205627 1.453367 0.000000 5.046899 5.537946 2.741146 4.668436 2.757144 5.057474 4.246981 6.337853 3.998663 3.735204 5.962113 2.126445 4.820151 5.930749 5.022016 6.060573 4.182312 4.761219 3.885891 4.311844 4.747524 6.645256 5.592106 2.116000 1.098373 0.000000 5.919209 6.237190 3.295648 5.162396 3.886304 5.084688 5.369604 6.819123 4.725838 4.944497 6.939806 3.622111 4.604416 5.818029 5.543201 6.431961 4.493145 4.729217 4.567593 4.035455 6.012563 6.962647 6.003750 2.087898 1.095934 1.786763 0.000000 5.654945 6.404936 2.678853 5.690523 2.777930 5.896743 5.020773 7.029243 5.286793 3.864244 6.522444 2.582722 5.714718 6.554348 5.169635 6.078855 4.004469 4.202123 2.881781 2.815900 4.400880 5.219816 4.240519 2.087617 1.105376 1.794542 1.800143 0.000000 4.596137 4.823495 2.433252 3.925580 3.757587 3.534087 4.509669 5.066087 4.050618 4.556646 5.637144 4.147326 3.352569 3.901555 3.818316 4.453298 2.806092 2.808350 4.643009 3.461374 6.479130 7.233825 6.225721 1.455540 2.472609 3.301796 2.494601 3.081270 0.000000 5.376677 5.753656 2.941219 4.971024 4.170699 4.535436 5.323309 5.911350 5.133614 5.003987 6.352061 4.631519 4.355407 4.756152 4.384336 4.894970 3.212280 2.849003 4.550614 2.876256 6.619619 6.748183 5.838612 2.094474 2.840767 3.855953 2.779796 3.097162 1.101187 0.000000 5.224857 5.187577 3.275784 4.028220 4.497348 3.456264 5.079277 5.464186 4.035176 5.344125 6.311569 4.672524 2.940654 3.945485 4.657387 5.309693 3.786569 3.881000 5.494879 4.385851 7.209936 8.071213 7.074265 2.093174 2.647473 3.356833 2.256243 3.454394 1.098558 1.801598 0.000000 4.029391 4.125276 2.603664 3.366341 4.032060 2.854196 4.193014 4.185991 3.776444 4.614937 5.045021 4.590353 2.922402 2.997574 3.163907 3.636752 2.404249 2.403859 5.087196 3.943665 6.868462 7.749590 6.728370 2.101692 3.391193 4.077676 3.528962 4.009025 1.095559 1.796620 1.780324 0.000000 2.517363 1.459823 5.195859 2.445300 5.530892 3.525879 2.875763 2.063919 2.784534 5.130694 2.632976 5.809215 4.418969 3.839337 3.814761 4.183564 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8.052696 7.798893 8.787953 8.617080 7.443764 8.264942 7.940182 6.720906 2.147877 1.113560 1.780157 0.000000 3.586149 2.651418 6.503553 3.866454 6.988214 4.487053 4.388242 2.231623 4.584986 6.473326 3.318215 7.487756 5.508834 4.266258 4.463743 4.294608 5.717316 6.437505 8.748535 9.019372 9.153117 11.663744 10.597494 7.142658 8.315171 8.168452 8.870751 9.019344 7.277494 8.135540 7.630767 6.417082 2.098727 1.100493 1.778477 1.790520 0.000000 2.939993 2.455737 5.282138 3.089740 5.276583 4.358349 2.768458 3.356359 2.893488 4.837956 2.987028 5.327260 5.068826 4.927517 4.411247 5.010499 5.284420 6.335012 7.288972 8.179109 7.161773 10.382150 9.263829 5.868826 6.579712 6.040274 7.234045 7.303387 6.562119 7.555033 6.791532 6.140515 1.445821 2.393753 2.613708 2.751161 3.349187 0.000000 2.784368 2.886720 5.157600 3.742989 4.908262 5.056407 2.501646 3.772579 3.547610 4.283900 2.542190 5.002824 5.811625 5.581338 4.264444 4.872958 5.152824 6.210819 6.803376 7.934431 6.444949 9.782935 8.697793 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14.155981 12.739729 13.721254 12.273287 11.651403 13.246453 11.863451 1.098073 1.786990 0.000000 9.982220 11.332334 7.668521 11.328758 7.227089 11.606194 9.652242 11.663772 11.257387 7.521262 10.274624 7.599539 11.779671 11.839272 9.024023 9.373548 8.004529 7.531857 5.144708 5.186626 6.012475 2.100392 3.157193 8.040165 7.872951 8.425607 8.438308 6.824951 8.610406 7.921537 9.433583 9.123343 12.445888 13.075757 14.024302 12.528060 13.378778 12.348228 11.769054 13.379772 12.010462 1.097963 1.789375 1.789128 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H25Cl2N3Pd</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.966885"
                                 y3="-0.855102"
                                 z3="-0.819068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="4.348532"
                                 y3="-0.217282"
                                 z3="-0.51407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.528943"
                                 y3="0.75474"
                                 z3="0.16163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.198919"
                                 y3="0.909611"
                                 z3="0.47481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.087747"
                                 y3="-0.437441"
                                 z3="0.662363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.382758"
                                 y3="2.199844"
                                 z3="0.187051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.476583"
                                 y3="-1.107435"
                                 z3="0.134191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="4.739265"
                                 y3="0.21644"
                                 z3="-1.451337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.901478"
                                 y3="0.622534"
                                 z3="1.491779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.220537"
                                 y3="-1.34751"
                                 z3="0.138317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.138977"
                                 y3="-1.802944"
                                 z3="-1.357952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.140492"
                                 y3="-0.56391"
                                 z3="1.749277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.257722"
                                 y3="2.981106"
                                 z3="0.94145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.673404"
                                 y3="2.520065"
                                 z3="-0.819256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.09715"
                                 y3="0.035268"
                                 z3="-1.648329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.381015"
                                 y3="0.135167"
                                 z3="-2.702655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.057021"
                                 y3="0.76797"
                                 z3="-1.225237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.509941"
                                 y3="1.427451"
                                 z3="-1.907244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Pd"
                                 id="a19"
                                 x3="-2.100017"
                                 y3="-0.328784"
                                 z3="0.112304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a20"
                                 x3="-2.041475"
                                 y3="1.832336"
                                 z3="-0.803715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a21"
                                 x3="-2.225313"
                                 y3="-2.435611"
                                 z3="1.031497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.20583"
                                 y3="-0.499287"
                                 z3="-0.637286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a23"
                                 x3="-4.088195"
                                 y3="-0.418943"
                                 z3="-0.366068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a24"
                                 x3="0.564934"
                                 y3="1.881503"
                                 z3="0.860817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.17774"
                                 y3="1.966377"
                                 z3="2.107216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.186349"
                                 y3="1.232619"
                                 z3="2.838968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.065845"
                                 y3="2.973391"
                                 z3="2.524914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.244206"
                                 y3="1.766476"
                                 z3="1.896158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.978013"
                                 y3="3.143931"
                                 z3="0.265641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.098574"
                                 y3="3.645643"
                                 z3="-0.167355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.42923"
                                 y3="3.779485"
                                 z3="1.039788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.724744"
                                 y3="2.966055"
                                 z3="-0.516025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a33"
                                 x3="5.34474"
                                 y3="-1.183214"
                                 z3="-0.060607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.959509"
                                 y3="-1.92941"
                                 z3="-1.132263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.794658"
                                 y3="-2.528369"
                                 z3="-0.737686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.264689"
                                 y3="-2.63509"
                                 z3="-1.641437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.366059"
                                 y3="-1.245965"
                                 z3="-1.892988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="4.925677"
                                 y3="-2.042843"
                                 z3="1.023746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.199952"
                                 y3="-2.825759"
                                 z3="0.713499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.800933"
                                 y3="-2.557496"
                                 z3="1.449341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.463367"
                                 y3="-1.459178"
                                 z3="1.833168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-6.615303"
                                 y3="-0.606627"
                                 z3="-0.978915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.788751"
                                 y3="-1.522733"
                                 z3="-1.558947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.219322"
                                 y3="-0.645654"
                                 z3="-0.062727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.923751"
                                 y3="0.261458"
                                 z3="-1.576254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H25Cl2N3Pd"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">387.4959</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22N2.C2H3N.2ClH.Pd/c1-7-12(14(5)6)10-8-9-11(2)13(3)4;1-2-3;;;/h7-9,12H,1-2,10H2,3-6H3;1H3;2*1H;/q;;;;+2/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:6,5,25,29,34,38,4,15,17,1,3,2,24,33;42,22,23;20;21;19/E:(3,4)(5,6);;;;/CRV:1.3,2.3,7.3,8.3,9.3,11.3;2.2,3.1;;;/rA:45CCC3C3CC3HHHHHHHHC3HC3HPdClClC2N2NCHHHCHHHNCHHHCHHHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s5;s19;s19;;s19s22;s3;s24;s25;s25;s25;s24;s29;s29;s29;s2;s33;s34;s34;s34;s33;s38;s38;s38;s22;s42;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4285908 0.1103912 0.0980304</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">-1758.78794668</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">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep R1 ints in memory in canonical form, NReq=4340567089.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 46.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 3.08D-14 1.00D-09 XBig12= 1.83D+02 5.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 3.08D-14 1.00D-09 XBig12= 2.52D+01 9.46D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 3.08D-14 1.00D-09 XBig12= 1.02D+00 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 3.08D-14 1.00D-09 XBig12= 1.21D-02 1.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 4 Test12= 3.08D-14 1.00D-09 XBig12= 8.22D-05 1.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 5 Test12= 3.08D-14 1.00D-09 XBig12= 3.86D-07 9.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 6 Test12= 3.08D-14 1.00D-09 XBig12= 1.23D-09 3.69D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 7 Test12= 3.08D-14 1.00D-09 XBig12= 3.03D-12 1.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 3.08D-14 1.00D-09 XBig12= 7.45D-15 8.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 898 with 138 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 239.31 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1397.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  1 16:31:20 2022</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-100.23584 -100.22283 -14.16917 -14.14456 -14.09394 -10.13994 -10.12745 -10.11624 -10.09735 -10.09501 -10.09417 -10.07631 -10.07524 -10.07391 -10.06638 -10.06300 -10.06127 -10.05821 -10.04268 -9.07986 -9.06758 -7.10385 -7.09597 -7.09587 -7.09258 -7.08322 -7.08289 -3.39438 -2.13037 -2.12562 -2.09027 -1.02764 -0.97180 -0.96900 -0.86505 -0.83222 -0.82642 -0.80095 -0.78413 -0.75084 -0.74549 -0.74456 -0.73047 -0.71355 -0.70268 -0.63722 -0.62543 -0.59727 -0.58383 -0.57251 -0.55128 -0.54447 -0.53763 -0.52638 -0.51936 -0.51815 -0.51807 -0.51341 -0.50444 -0.49620 -0.48855 -0.46319 -0.45728 -0.45525 -0.44709 -0.44312 -0.44272 -0.43064 -0.42466 -0.41869 -0.41400 -0.41146 -0.40777 -0.40114 -0.39170 -0.37694 -0.37318 -0.36679 -0.33473 -0.32886 -0.31470 -0.31057 -0.30316 -0.28995 -0.28892 -0.27945 -0.27359 -0.26306 -0.25089 -0.24599 -0.23626</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="339">-0.04637 0.01319 0.02779 0.03537 0.04371 0.05033 0.07699 0.08060 0.08813 0.09618 0.10068 0.10841 0.12138 0.12953 0.13470 0.13849 0.14011 0.14468 0.15269 0.16175 0.16277 0.16327 0.16579 0.16717 0.17522 0.18181 0.18644 0.18837 0.19474 0.19725 0.20175 0.21058 0.21389 0.21739 0.22109 0.22797 0.23072 0.24018 0.25850 0.26280 0.26546 0.28340 0.28977 0.29956 0.30935 0.32453 0.32749 0.33849 0.36564 0.37356 0.38158 0.38515 0.41042 0.42820 0.43685 0.43876 0.45115 0.45456 0.45846 0.46694 0.47312 0.47564 0.47626 0.48022 0.48967 0.49214 0.50034 0.50576 0.50739 0.52148 0.52901 0.54272 0.54913 0.55473 0.56528 0.57382 0.58245 0.58889 0.59972 0.61604 0.61847 0.62414 0.63184 0.63394 0.63721 0.64796 0.64894 0.65478 0.65977 0.66093 0.66305 0.66345 0.67091 0.67440 0.67587 0.68297 0.68702 0.68853 0.69092 0.69672 0.69834 0.70517 0.70851 0.71319 0.71465 0.71618 0.71801 0.72590 0.72827 0.72998 0.73613 0.75037 0.75701 0.76232 0.76476 0.76833 0.77196 0.78461 0.79434 0.79829 0.81102 0.81177 0.82389 0.82653 0.83097 0.85256 0.86252 0.87152 0.87387 0.87962 0.89542 0.90474 0.90605 0.91039 0.91792 0.92047 0.93070 0.94390 0.94431 0.95207 0.96196 0.98203 0.98810 0.99640 1.01311 1.03459 1.04530 1.05196 1.05345 1.05620 1.07103 1.07394 1.07984 1.11005 1.12728 1.13721 1.14753 1.15816 1.16599 1.17153 1.19179 1.20005 1.21188 1.21248 1.22473 1.23428 1.25206 1.26049 1.27311 1.27843 1.30487 1.31599 1.32142 1.33126 1.34931 1.35881 1.38017 1.40114 1.40820 1.42334 1.48637 1.49138 1.49908 1.49984 1.51343 1.52351 1.53505 1.54420 1.54757 1.55201 1.55659 1.56224 1.57517 1.57887 1.58714 1.59188 1.60162 1.61909 1.62880 1.63735 1.66193 1.67441 1.68686 1.69324 1.69410 1.70705 1.71620 1.74145 1.75160 1.75413 1.75584 1.75603 1.76569 1.77338 1.78600 1.79226 1.80246 1.80973 1.81189 1.81221 1.82228 1.82342 1.83263 1.84506 1.85058 1.85626 1.86463 1.86655 1.86856 1.87903 1.88721 1.89485 1.90072 1.91353 1.92913 1.93215 1.94700 1.95441 1.96794 1.97393 1.98892 2.00825 2.01323 2.02083 2.02404 2.02884 2.03842 2.05360 2.06801 2.07624 2.08890 2.09595 2.12128 2.12841 2.13430 2.15455 2.16341 2.16809 2.18838 2.20416 2.20886 2.21595 2.22045 2.22643 2.23073 2.25445 2.26332 2.27008 2.29487 2.31906 2.34078 2.34431 2.34806 2.35356 2.35899 2.37052 2.37476 2.37780 2.38399 2.38760 2.39146 2.39698 2.40016 2.40446 2.41189 2.41866 2.43804 2.44080 2.44613 2.46099 2.48231 2.51692 2.52429 2.52909 2.57198 2.57553 2.59504 2.60649 2.62705 2.63782 2.64695 2.66999 2.68823 2.69131 2.69217 2.70430 2.74218 2.75383 2.75542 2.75768 2.78194 2.78298 2.80481 2.81732 2.82914 2.84119 2.84954 2.85576 2.86662 2.88287 2.89007 2.91156 2.91356 2.95581 2.96443 2.97129 2.97780 2.98197 2.99040 3.03203 3.05933 3.09741 3.14527 3.15763 3.19984 3.21296 3.24748 3.40626 51.40513</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">C C C C C C H H H H H H H H C H C H Pd Cl Cl C N N C H H H C H H H N C H H H C H H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">0.152404 0.002141 -0.043446 0.006259 0.078614 -0.010285 -0.002516 -0.020766 -0.004747 0.042566 0.005904 0.031441 0.013622 0.015903 -0.049288 0.005444 0.002386 0.036112 -0.118177 -0.348162 -0.306126 -0.273950 0.201972 -0.205225 0.106675 0.046131 0.029874 0.073820 0.102212 0.053467 0.029823 0.052527 -0.327652 0.120495 0.017528 -0.012452 0.018242 0.116135 -0.003095 0.021151 0.014601 0.085251 0.081973 0.080553 0.080663</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="20">1 2 3 4 5 6 15 17 19 20 21 22 23 24 25 29 33 34 38 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">C C C C C C C C Pd Cl Cl C N N C C N C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.155792 -0.018625 -0.043446 0.001512 0.152620 0.019240 -0.043845 0.038498 -0.118177 -0.348162 -0.306126 -0.273950 0.201972 -0.205225 0.256500 0.238029 -0.327652 0.143812 0.148792 0.328440</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">297.242 8.143 238.639 1.343 -2.241 182.047</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">311.177 7.032 323.317 2.313 -13.983 248.306</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">-0.2753 0.0012 0.0021 0.0023 3.3166 6.7514 11.6090 17.6043 20.0222</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.402</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.468</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.105299</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.360556</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2583 3.0752 -0.9199</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2202</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.8428 -154.1535 -145.3789</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5846 5.9779 10.5903</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.9490 -19.3618 -10.5872 -0.5846 5.9779 10.5903</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-535.7583 29.4677 10.3945 7.8364 -65.4474 -85.6091 -34.4164 5.7126 5.4663 -22.9148</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8370.3036 -2405.2033 -972.2683 82.4931 265.8701 30.8268 48.9949 6.3419 12.2478 -2163.7530 -1859.4820 -562.0770 56.2857 33.6018 11.7425</array>
                  </list>
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                        x3="-0.56968754"
                        y3="1.88049703"
                        z3="2.09274401"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.21222628"
                        y3="1.1378645"
                        z3="2.81878944"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.49607147"
                        y3="2.87938035"
                        z3="2.5375849"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.62345716"
                        y3="1.66084298"
                        z3="1.84139358"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.61723374"
                        y3="3.12936132"
                        z3="0.31923022"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.25936487"
                        y3="3.62071389"
                        z3="-0.13105945"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.02714849"
                        y3="3.75626781"
                        z3="1.12283981"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.39341439"
                        y3="2.98814762"
                        z3="-0.44093595"/>
                  <atom elementType="N"
                        id="a33"
                        x3="5.09598632"
                        y3="-1.08494947"
                        z3="0.03764707"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.76365374"
                        y3="-1.79018562"
                        z3="-1.03008913"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.59962319"
                        y3="-2.37883108"
                        z3="-0.62196395"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.10330774"
                        y3="-2.49934742"
                        z3="-1.57876868"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.17836072"
                        y3="-1.07905767"
                        z3="-1.76043093"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.6623838"
                        y3="-1.98034007"
                        z3="1.08677133"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.96647574"
                        y3="-2.77226764"
                        z3="0.73399347"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.53536036"
                        y3="-2.48454403"
                        z3="1.52922005"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.15963198"
                        y3="-1.42757697"
                        z3="1.89377274"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-6.83775878"
                        y3="-0.76679936"
                        z3="-1.26729808"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.96973048"
                        y3="-1.67231404"
                        z3="-1.87425582"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.47051948"
                        y3="-0.84229677"
                        z3="-0.3730511"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.14731228"
                        y3="0.10811189"
                        z3="-1.85400976"/>
               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">387.4959</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22N2.C2H3N.2ClH.Pd/c1-7-12(14(5)6)10-8-9-11(2)13(3)4;1-2-3;;;/h7-9,12H,1-2,10H2,3-6H3;1H3;2*1H;/q;;;;+2/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:6,5,25,29,34,38,4,15,17,1,3,2,24,33;42,22,23;20;21;19/E:(3,4)(5,6);;;;/CRV:1.3,2.3,7.3,8.3,9.3,11.3;2.2,3.1;;;/rA:45CCC3C3CC3HHHHHHHHC3HC3HPdClClC2N2NCHHHCHHHNCHHHCHHHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s5;s19;s19;;s19s22;s3;s24;s25;s25;s25;s24;s29;s29;s29;s2;s33;s34;s34;s34;s33;s38;s38;s38;s22;s42;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
