<?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-C5-89</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">YHASHIM</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jan-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">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18Br4O5Sn)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18Br4O5Sn)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RM062X</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(calcfc,ts,noeigentest,maxstep=10)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=ch2cl2)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">m062x</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.48086"
                        y3="2.12936"
                        z3="0.06945"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.75279"
                        y3="1.68835"
                        z3="-0.07087"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.00435"
                        y3="0.32718"
                        z3="-0.28465"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.9391"
                        y3="-0.5713"
                        z3="-0.44165"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.61351"
                        y3="-0.11314"
                        z3="-0.39249"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.41027"
                        y3="1.22882"
                        z3="-0.00981"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.50168"
                        y3="-1.15749"
                        z3="-0.76965"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.99377"
                        y3="-0.71886"
                        z3="-0.5419"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.17018"
                        y3="0.44669"
                        z3="-1.37861"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.91468"
                        y3="1.71293"
                        z3="-0.74093"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.84562"
                        y3="1.62844"
                        z3="0.36851"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.46219"
                        y3="0.09568"
                        z3="1.66286"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.39361"
                        y3="-0.40909"
                        z3="0.94226"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.29339"
                        y3="3.16623"
                        z3="0.25371"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.56735"
                        y3="2.37932"
                        z3="-0.01085"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.2312"
                        y3="-0.10283"
                        z3="-0.34376"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.13827"
                        y3="-1.60877"
                        z3="-0.61169"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.42008"
                        y3="-1.33458"
                        z3="-1.82258"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.30529"
                        y3="-2.05508"
                        z3="-0.22231"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.89267"
                        y3="-1.86901"
                        z3="-1.03308"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.82209"
                        y3="2.02745"
                        z3="-0.26926"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.6218"
                        y3="2.42657"
                        z3="-1.48253"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-3.57542"
                        y3="-0.61832"
                        z3="1.37378"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.72138"
                        y3="-2.73818"
                        z3="-0.43275"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.66274"
                        y3="-2.08974"
                        z3="-2.05448"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.91931"
                        y3="-1.57729"
                        z3="-0.95333"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.79276"
                        y3="2.59369"
                        z3="0.82965"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.88821"
                        y3="0.53968"
                        z3="2.96444"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.49477"
                        y3="-1.49308"
                        z3="-0.54592"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.42416"
                        y3="-1.75131"
                        z3="-0.08248"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.55114"
                        y3="-1.69625"
                        z3="-1.59464"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.70682"
                        y3="-2.07201"
                        z3="-0.11156"/>
                  <atom elementType="O"
                        id="a33"
                        x3="-2.41319"
                        y3="0.94448"
                        z3="4.24243"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-1.71388"
                        y3="0.31128"
                        z3="5.31853"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.68635"
                        y3="0.60821"
                        z3="5.30115"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.15417"
                        y3="0.60362"
                        z3="6.24951"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.77945"
                        y3="-0.75189"
                        z3="5.21153"/>
                  <atom elementType="Sn"
                        id="a38"
                        x3="-4.36572"
                        y3="0.35927"
                        z3="4.19919"/>
                  <atom elementType="Br"
                        id="a39"
                        x3="-5.01446"
                        y3="1.16094"
                        z3="6.52074"/>
                  <atom elementType="Br"
                        id="a40"
                        x3="-3.66095"
                        y3="-1.84627"
                        z3="5.24327"/>
                  <atom elementType="Br"
                        id="a41"
                        x3="-5.08792"
                        y3="2.61472"
                        z3="3.28151"/>
                  <atom elementType="Br"
                        id="a42"
                        x3="-6.72541"
                        y3="-0.56247"
                        z3="3.99441"/>
               </atomArray>
               <bondArray/>
               <formula concise="C14H18Br4O5Sn"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">686.4728</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/C13H14O4.CH3O.4BrH.Sn.H/c1-13(12(14)15)8-10-7-11(16-2)4-3-9(10)5-6-17-13;1-2;;;;;;/h3-5,7H,6,8H2,1-2H3;1H3;4*1H;;/q;-1;;;;;+5;/p-4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;34,33;39;40;41;42;38;28/E:(14,15);;;;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1;2-1;;;;;;/rA:42C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHO1HHHHH0CHHHOCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;;s16;s29;s29;s29;;s33;s34;s34;s34;s33;s38;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=YH_P05_J035_TS_deprotonationCyclizationConcerted.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=YH_P05_J035_TS_deprotonationCyclizationConcerted.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=16GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(calcfc,ts,noeigentest,maxstep=10) freq genecp scrf=(smd,solven</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=10,10=4,11=1,18=20,26=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=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=9,74=-55,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=9/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</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">7/10=1,18=20,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=10,10=4,11=1,18=20,26=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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=9,74=-55,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=9/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=10,11=1,18=20,26=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">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 1 12 1 1 1 16 12 1 1 1 118 79 79 79 79</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 0 1 1 1 0 0 1 1 1 0 3 3 3 3</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /share/apps/g16/l101.exe)</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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 16 20 20 20 28 29 29 29 33 33 34 34 34 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 28 23 29 24 25 26 33 30 31 32 34 38 35 36 37 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3535 1.4012 1.0697 1.4006 1.0698 1.4024 1.3014 1.4034 1.07 1.4102 1.5737 1.3712 1.5718 1.0708 1.0695 1.4456 1.568 1.5402 1.4406 1.543 1.0699 1.0701 1.0711 1.2813 1.4397 1.2754 1.4294 1.0701 1.07 1.0703 1.4397 1.0701 1.0697 1.0699 1.4311 2.0388 1.0697 1.0705 1.0706 2.5403 2.5399 2.5398 2.5416</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 10 13 8 8 12 3 8 8 8 24 24 25 16 16 16 30 30 31 28 28 34 33 33 33 35 35 36 33 33 33 39 39 39 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 16 20 20 20 20 20 20 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 27 27 28 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 34 38 38 35 36 37 36 37 37 39 40 41 40 41 42 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">120.1803 119.8933 119.9219 120.0827 119.9502 119.9654 120.2179 119.8264 119.9548 120.2917 119.8414 119.8626 117.1495 116.3789 126.4715 121.1199 119.7944 118.962 116.9225 106.9422 107.7084 105.1272 109.5339 110.5133 104.8908 115.7443 107.4238 110.9436 110.2605 107.4918 115.5211 113.1428 107.6442 109.145 106.662 110.1932 109.9746 116.8831 109.6481 107.1227 114.5098 115.1386 121.6099 123.2268 120.1089 109.5244 109.4549 109.4227 109.4855 109.4585 109.4813 109.4873 109.4571 109.4554 109.4487 109.4641 109.5147 111.4012 104.4588 110.9118 109.5338 109.3976 109.5319 109.4744 109.4434 109.4461 97.7358 88.5557 91.4372 88.2366 88.7012 87.1903 88.6146 91.6586</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="6">A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="6">12 33 40 12 33 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="6">28 38 38 28 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="6">33 42 41 33 42 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="6">42 39 33 42 39 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="6">-1 -1 -1 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">175.6615</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">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">184.9261</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9929</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">182.9991</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.0923</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 22 22 28 28 13 13 3 3 3 28 28 28 38 38 38 28 28 28 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 16 16 16 33 33 33 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 13 13 33 33 29 29 29 34 34 34 34 34 34 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 6 27 8 23 34 38 30 31 32 35 36 37 35 36 37 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-0.5451 179.9279 178.6774 -0.8496 -7.6517 168.2631 173.1261 -10.9592 4.1784 -176.1414 -176.2947 3.3856 0.3164 179.5617 -179.3634 -0.1182 179.2612 -1.0577 -8.0498 172.0764 172.7051 -7.1687 11.7802 -164.1679 -168.3604 15.6915 172.3416 -70.2288 48.575 -7.5188 109.9108 -131.2853 113.6223 -8.4846 -70.3748 167.5184 60.3538 -62.252 177.6768 -58.0602 179.334 59.2628 -176.8162 60.578 -59.4932 -91.9938 33.6692 152.6381 33.0899 -148.6629 -86.2534 91.9938 153.1242 -28.6286 63.7746 -56.2654 -176.2382 177.5371 57.4971 -62.4757 -61.4104 178.5496 58.5769 30.6064 -86.9848 153.6829 61.3223 -175.2663 179.4866 -57.102 -61.1725 62.239 172.0986 -6.1169 122.4463 3.4101 -150.7382 89.2882 -30.7467 62.2434 -177.7595 -57.7982 178.1457 -61.8572 58.1041 179.5542 91.5307 -91.5616 59.4266 -28.5969 148.3108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                  </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.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 89 out of a maximum of 224</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">-0.24587 0.00058 0.00199 0.00318 0.00417 0.00562 0.00709 0.00907 0.01209 0.01348 0.01553 0.01710 0.01828 0.01979 0.02042 0.02241 0.02334 0.02531 0.02751 0.02908 0.02974 0.03930 0.04011 0.04142 0.04367 0.04525 0.04585 0.04931 0.05560 0.05661 0.05792 0.06211 0.06252 0.06317 0.06448 0.06684 0.07016 0.07786 0.07905 0.08469 0.08547 0.08684 0.08856 0.09331 0.09572 0.09589 0.10280 0.10968 0.11315 0.11708 0.11776 0.12258 0.12515 0.12758 0.13230 0.13370 0.14057 0.14365 0.14876 0.15732 0.16068 0.16882 0.17129 0.17776 0.17908 0.18025 0.18378 0.18811 0.19207 0.19392 0.19426 0.19668 0.20035 0.21134 0.22048 0.22540 0.23029 0.23090 0.23870 0.25500 0.27501 0.29012 0.29735 0.30053 0.32214 0.34714 0.35661 0.36900 0.37012 0.37963 0.38208 0.38413 0.38829 0.38972 0.39044 0.39108 0.39180 0.39209 0.39217 0.39308 0.39415 0.39525 0.39584 0.39726 0.39771 0.39919 0.40186 0.40862 0.41646 0.44062 0.45783 0.49397 0.52339 0.52875 0.56084 0.60884 0.69903 1.03452 1.13409 2.96175</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">1.439768443e-10</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00014411 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="214">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="214">2.57861 2.68838 2.04980 2.66730 2.04539 2.65695 2.50160 2.60676 2.04466 2.69280 2.84632 2.65475 2.92760 2.07164 2.06075 2.66473 2.90194 2.87581 2.66752 2.83280 2.05714 2.08124 2.05362 2.37977 3.11026 2.37475 2.70412 2.05764 2.06257 2.06210 1.87360 2.05326 2.06318 2.06319 2.71604 4.23233 2.06036 2.05625 2.06082 4.86439 4.91418 4.88420 4.84370 2.11423 2.09754 2.07111 2.07878 2.13382 2.07027 2.10736 2.01560 2.16004 2.10276 2.10103 2.07869 2.07987 2.07753 2.12360 2.08219 2.05344 2.14657 2.02435 1.92396 1.88811 1.84780 1.90258 1.87148 1.94390 1.92601 1.92581 1.89909 1.84579 1.92160 2.05484 2.04810 1.86334 1.92471 1.89742 1.83767 1.88788 2.22226 2.01274 1.98528 1.92701 2.05937 2.03140 2.19135 2.08332 1.92544 1.90086 1.91475 1.91409 1.90603 1.90251 1.84022 1.92992 1.92924 1.91752 1.91647 1.92862 1.92589 1.85478 2.20263 1.88793 1.87896 1.93170 1.91224 1.93612 1.91579 1.52026 1.49785 1.43144 1.65217 1.67477 1.75027 1.65694 1.66992 2.79711 3.27053 2.92929 2.95296 3.11630 2.94392 -0.04371 3.12493 3.12485 0.01031 0.05571 -3.13217 -3.11245 -0.01715 0.00871 -3.11277 3.12424 0.00277 0.01442 -3.08644 3.13417 0.03331 3.11406 -0.00674 -0.00225 -3.07409 3.09912 0.02729 -0.03173 -3.12444 3.03820 -0.05451 2.50957 -1.67468 0.36657 -0.56045 1.53848 -2.70345 2.70377 -0.03780 -0.48595 3.05567 1.50386 -0.60737 -2.73491 -0.63571 -2.74694 1.40870 -2.64395 1.52801 -0.59953 -1.00420 1.12271 -3.09663 1.80349 -1.29129 -0.33427 2.85414 -2.34968 0.83873 1.11932 -0.98234 -3.06336 -3.05960 1.12193 -0.95910 -1.01082 -3.11248 1.08968 -0.33306 -2.46603 1.77014 1.15168 -2.38468 -3.01619 -0.26937 -0.99658 1.75025 -3.01549 0.07456 2.14112 -0.18192 -3.14056 1.07093 -1.07045 1.20977 -3.00843 -0.91464 -2.80588 -0.74090 1.35290 -2.92657 1.70041 -1.24351 1.06171 -0.59449 2.74477</array>
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                  <module cmlx:templateRef="preddelta">
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                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="5">A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="5">12 33 40 12 33</array>
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                        <array dataType="xsd:integer" dictRef="g:atom5" size="5">-1 -1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">160.2624</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="5">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
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                     </list>
                     <list cmlx:templateRef="lll">
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                     <list cmlx:templateRef="lll">
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                     </list>
                     <list cmlx:templateRef="lll">
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                     <list cmlx:templateRef="dihed">
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 13 13 33 33 29 29 29 34 34 34 34 34 34 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 6 27 8 23 34 38 30 31 32 35 36 37 35 36 37 39 40 41 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-2.5042 179.0455 179.0409 0.5906 3.192 -179.4603 -178.3303 -0.9825 0.4989 -178.3485 179.006 0.1586 0.8261 -176.8398 179.5747 1.9087 178.4222 -0.3862 -0.1288 -176.1322 177.5667 1.5633 -1.818 -179.017 174.0758 -3.1231 143.7878 -95.9523 21.0031 -32.1114 88.1485 -154.8962 154.9146 -2.1657 -27.843 175.0767 86.165 -34.7997 -156.6987 -36.4234 -157.3882 80.7128 -151.4869 87.5483 -34.3506 -57.5363 64.3266 -177.4237 103.3322 -73.9857 -19.1521 163.53 -134.6265 48.0555 64.1321 -56.2837 -175.5178 -175.3024 64.2818 -54.9522 -57.9159 -178.3317 62.4342 -19.0832 -141.293 101.4213 65.9863 -136.632 -172.8152 -15.4335 -57.0997 100.282 -172.7748 4.2718 122.6769 -10.4231 -179.9406 61.3599 -61.3323 69.3149 -172.3706 -52.4049 -160.765 -42.4505 77.5152 -167.6803 97.4263 -71.2481 60.8317 -34.0616</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="41">1 2 3 4 5 6 7 8 10 11 13 20 29 34 14 15 17 18 19 21 22 24 25 26 27 28 30 31 32 35 36 37 9 12 16 23 33 39 40 41 42</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-311G**</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">38</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">4</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">G and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">1.9697250 0.9723750</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">67.92534700 -7.47854600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">1.9992100 0.9990420</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">56.60288000 -2.16177600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">0.5003610</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">2.57633600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.2308800</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">-10.10925300</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">35</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">35</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">35</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">35</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.480857"
                                 y3="2.129357"
                                 z3="0.069447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.752785"
                                 y3="1.688353"
                                 z3="-0.070873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.00435"
                                 y3="0.327176"
                                 z3="-0.284653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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3.296443 9.735629 10.152392 10.572669 9.053921 2.052230 1.070539 1.747546 0.000000 6.735895 7.375623 7.365951 6.768959 6.126934 5.998381 6.129575 5.757513 6.709644 6.444023 5.476579 3.662254 4.326823 7.026664 8.103460 8.210392 7.070552 7.187919 5.779105 6.440681 6.233054 7.412019 4.239303 6.057273 7.440766 6.577668 5.600660 2.594114 8.547720 8.995420 9.343030 7.757399 2.053889 1.070553 1.747223 1.747923 0.000000 7.373632 8.406724 8.626923 7.883793 6.789654 6.425102 6.474616 5.409844 5.994991 5.678445 5.354997 3.864312 3.884221 7.447907 9.205357 9.734422 8.325841 7.395872 6.470377 5.874669 5.013251 6.639641 3.092440 5.809730 6.928651 5.522494 5.395600 2.774026 10.220351 10.891699 10.830698 9.468876 2.038801 2.878797 3.848907 3.025637 2.991369 0.000000 9.205765 10.200861 10.550346 9.991377 9.004999 8.490020 8.882002 7.908164 8.426140 7.914864 7.446319 6.111655 6.360288 9.115135 10.853270 11.584502 10.473986 9.846163 8.831065 8.410872 7.187588 8.784322 5.632742 8.295328 9.467415 8.034855 7.229383 4.775633 12.141126 12.690494 12.865597 11.423664 3.464697 3.614009 4.530504 2.926673 3.979726 2.540302 0.000000 8.307365 9.048190 8.927939 8.081124 7.282621 7.322976 6.827196 6.125254 7.164460 7.178305 6.615364 4.628724 4.708543 8.635181 9.884824 9.825507 8.244268 7.790466 6.416902 6.323240 6.789513 8.225074 4.060562 5.821991 7.369733 6.207813 6.886210 3.745463 10.007762 10.531478 10.687282 9.110941 3.216658 2.907195 3.856954 3.047112 2.176857 2.539926 3.536561 0.000000 7.328148 8.577487 9.134288 8.566901 7.310664 6.556195 7.188534 5.941805 5.910189 5.202180 5.239791 4.702284 4.677053 7.084688 9.263298 10.362128 9.231075 7.964767 7.547008 6.598388 4.252867 5.894535 4.047179 6.931804 7.515739 6.072270 4.945752 3.826809 11.106361 11.869399 11.630685 10.527388 3.296549 4.565019 5.242031 4.632538 5.099510 2.539838 3.551259 5.077916 0.000000 9.486523 10.555992 10.666309 9.734096 8.561926 8.376188 7.860351 6.556753 7.116032 7.123480 7.247010 5.794030 5.301289 9.601935 11.429660 11.793150 10.043695 8.613406 7.824742 6.455434 6.334232 8.060903 4.097958 6.353408 7.444932 5.777904 7.427883 5.066965 12.139737 12.870380 12.636599 11.312350 4.574676 5.256633 6.288752 5.228911 5.097038 2.541591 3.504262 3.549474 3.644742 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18Br4O5Sn</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="5.087835"
                                 y3="-0.127059"
                                 z3="-2.130684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="6.184429"
                                 y3="0.650337"
                                 z3="-1.972212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="6.562686"
                                 y3="1.078432"
                                 z3="-0.693367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.86061"
                                 y3="0.63366"
                                 z3="0.436203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.778325"
                                 y3="-0.248524"
                                 z3="0.294993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.333193"
                                 y3="-0.516238"
                                 z3="-1.016027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.179703"
                                 y3="-0.839341"
                                 z3="1.625086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.856736"
                                 y3="-1.678634"
                                 z3="1.498905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.199121"
                                 y3="-2.78373"
                                 z3="0.632139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.955966"
                                 y3="-2.569973"
                                 z3="-0.771596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.1022"
                                 y3="-1.093248"
                                 z3="-1.194416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.86823"
                                 y3="0.011742"
                                 z3="0.094446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.608052"
                                 y3="-0.903648"
                                 z3="0.952336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.789593"
                                 y3="-0.434751"
                                 z3="-3.110773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="6.758576"
                                 y3="0.944359"
                                 z3="-2.825707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.573047"
                                 y3="1.886685"
                                 z3="-0.553864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="6.159136"
                                 y3="0.958968"
                                 z3="1.41087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.906244"
                                 y3="-1.520417"
                                 z3="2.018748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.023801"
                                 y3="-0.02555"
                                 z3="2.301294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.501902"
                                 y3="-2.194562"
                                 z3="2.906044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.941984"
                                 y3="-2.847202"
                                 z3="-0.970988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.621681"
                                 y3="-3.184792"
                                 z3="-1.340687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.423441"
                                 y3="-1.200422"
                                 z3="1.320157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.292343"
                                 y3="-1.365029"
                                 z3="3.548809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.326188"
                                 y3="-2.75176"
                                 z3="3.299669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.639965"
                                 y3="-2.826216"
                                 z3="2.846642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.821582"
                                 y3="-1.03139"
                                 z3="-2.226206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.708161"
                                 y3="0.591706"
                                 z3="-0.530537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.95447"
                                 y3="2.339866"
                                 z3="0.747009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="8.400589"
                                 y3="3.30959"
                                 z3="0.670649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.659605"
                                 y3="1.65573"
                                 z3="1.170109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.088871"
                                 y3="2.393985"
                                 z3="1.373513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-0.513102"
                                 y3="1.109276"
                                 z3="-1.090334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.615313"
                                 y3="2.524227"
                                 z3="-0.902117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.187461"
                                 y3="3.012038"
                                 z3="-1.413867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.550067"
                                 y3="2.868469"
                                 z3="-1.294275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.561943"
                                 y3="2.75109"
                                 z3="0.14276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Sn"
                                 id="a38"
                                 x3="-1.990247"
                                 y3="0.132222"
                                 z3="-0.080325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a39"
                                 x3="-3.972956"
                                 y3="1.228086"
                                 z3="-1.22971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a40"
                                 x3="-2.012224"
                                 y3="2.036425"
                                 z3="1.600375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a41"
                                 x3="-2.062476"
                                 y3="-1.703942"
                                 z3="-1.833625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a42"
                                 x3="-3.672689"
                                 y3="-1.092858"
                                 z3="1.378529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H18Br4O5Sn"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">686.4728</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14O4.CH3O.4BrH.Sn.H/c1-13(12(14)15)8-10-7-11(16-2)4-3-9(10)5-6-17-13;1-2;;;;;;/h3-5,7H,6,8H2,1-2H3;1H3;4*1H;;/q;-1;;;;;+5;/p-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;34,33;39;40;41;42;38;28/E:(14,15);;;;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1;2-1;;;;;;/rA:42C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHO1HHHHH0CHHHOCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;;s16;s29;s29;s29;;s33;s34;s34;s34;s33;s38;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1898754 0.0520819 0.0506976</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="143">-485.30422 -485.29961 -485.29639 -485.28156 -63.29696 -63.29299 -63.28921 -63.27464 -57.12384 -57.12203 -57.12197 -57.11974 -57.11808 -57.11787 -57.11613 -57.11424 -57.11415 -57.10132 -57.09979 -57.09971 -19.69865 -19.68468 -19.68269 -19.64893 -19.63916 -10.70528 -10.64781 -10.64387 -10.63635 -10.62087 -10.59755 -10.58979 -10.57445 -10.57436 -10.56862 -10.56279 -10.55731 -10.55712 -10.52658 -8.98382 -8.98039 -8.97614 -8.96167 -6.81005 -6.80640 -6.80258 -6.80246 -6.80221 -6.79932 -6.79883 -6.79470 -6.79437 -6.78735 -6.78075 -6.78041 -2.84144 -2.83910 -2.83887 -2.83787 -2.83576 -2.83525 -2.83394 -2.83226 -2.83226 -2.83154 -2.83124 -2.82912 -2.82908 -2.82438 -2.82438 -2.81882 -2.81680 -2.81649 -2.81078 -2.81078 -1.24632 -1.23881 -1.17650 -1.16458 -1.13218 -1.00815 -0.93837 -0.91949 -0.88203 -0.85550 -0.85293 -0.83503 -0.81435 -0.81421 -0.80472 -0.80001 -0.78735 -0.75783 -0.74156 -0.72276 -0.67625 -0.65135 -0.63472 -0.61908 -0.61322 -0.60620 -0.59484 -0.58650 -0.57563 -0.56514 -0.55298 -0.55212 -0.54365 -0.53594 -0.52999 -0.52726 -0.51064 -0.50755 -0.50340 -0.49626 -0.48461 -0.47592 -0.47246 -0.46293 -0.45645 -0.44190 -0.44017 -0.43168 -0.42495 -0.41637 -0.40721 -0.40279 -0.40048 -0.39564 -0.38125 -0.37278 -0.35806 -0.35239 -0.34897 -0.34834 -0.33606 -0.33152 -0.32654 -0.32190 -0.30536 -0.30369 -0.30158 -0.29873</array>
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                  <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="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C C O C C O C H H O H H H C H H O H H H H H C H H H O C H H H Sn Br Br Br Br</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="42">-0.029121 -0.138986 0.260294 -0.205297 -0.022654 -0.012186 -0.159777 -0.144634 -0.387525 -0.021755 -0.138742 -0.463722 0.527768 0.172507 0.172301 -0.337870 0.181028 0.214806 0.199020 -0.311482 0.199293 0.224093 -0.439605 0.166598 0.160630 0.167018 0.224552 0.437717 -0.206126 0.176919 0.178799 0.159509 -0.691024 -0.232031 0.177017 0.187970 0.174031 1.286933 -0.467010 -0.421954 -0.415968 -0.401336</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">30.2623 1.5340 -1.5181</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">30.3392</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-156.9842 -203.9143 -198.8082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.0623 3.0199 5.8172</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.5847 -17.3454 -12.2393 11.0623 3.0199 5.8172</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">343.1469 54.3376 -19.2816 -63.1963 113.6398 76.4785 -9.2980 -6.9560 -16.5875 47.5115</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14436.3183 -3049.4354 -2499.4324 1138.3147 680.6084 95.5738 131.8148 -62.2022 70.4373 -3240.3378 -3071.4641 -927.1426 340.8462 52.4373 -35.6653</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.147547"
                                 y3="1.763126"
                                 z3="1.062694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.231055"
                                 y3="0.97049"
                                 z3="1.307057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.274942"
                                 y3="-0.324226"
                                 z3="0.746658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.224792"
                                 y3="-0.793342"
                                 z3="-0.062011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.139008"
                                 y3="0.012233"
                                 z3="-0.335828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.093004"
                                 y3="1.326208"
                                 z3="0.213622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.00787"
                                 y3="-0.552555"
                                 z3="-1.132287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.421966"
                                 y3="-0.072178"
                                 z3="-0.72039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.762146"
                                 y3="1.135666"
                                 z3="-1.363669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.908617"
                                 y3="2.243894"
                                 z3="-1.174157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.981934"
                                 y3="2.205941"
                                 z3="0.003544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.453398"
                                 y3="1.320176"
                                 z3="1.234047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.492755"
                                 y3="0.139039"
                                 z3="0.799007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.088541"
                                 y3="2.755208"
                                 z3="1.4973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.05051"
                                 y3="1.290504"
                                 z3="1.937631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.341961"
                                 y3="-1.043507"
                                 z3="1.057351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.240173"
                                 y3="-1.804476"
                                 z3="-0.446809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.899093"
                                 y3="-0.291121"
                                 z3="-2.191353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.967772"
                                 y3="-1.64007"
                                 z3="-1.062304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.472194"
                                 y3="-1.083116"
                                 z3="-1.15735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.547499"
                                 y3="3.12105"
                                 z3="-1.087762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.257309"
                                 y3="2.378568"
                                 z3="-2.052004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.533331"
                                 y3="-0.899109"
                                 z3="1.505974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.327599"
                                 y3="-2.027946"
                                 z3="-0.635815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.38523"
                                 y3="-1.240657"
                                 z3="-2.233881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.468621"
                                 y3="-0.698506"
                                 z3="-0.933825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.927249"
                                 y3="3.144947"
                                 z3="0.547841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.34732"
                                 y3="1.323652"
                                 z3="2.8765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.455153"
                                 y3="-2.381127"
                                 z3="0.561763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.39956"
                                 y3="-2.753938"
                                 z3="0.948636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.473728"
                                 y3="-2.385594"
                                 z3="-0.529857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.634131"
                                 y3="-2.997805"
                                 z3="0.932761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-2.17076"
                                 y3="0.96765"
                                 z3="3.784848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.006334"
                                 y3="1.59328"
                                 z3="4.349148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.248377"
                                 y3="2.635418"
                                 z3="4.559171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.773253"
                                 y3="1.078791"
                                 z3="5.279194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.160173"
                                 y3="1.520064"
                                 z3="3.665095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Sn"
                                 id="a38"
                                 x3="-2.572634"
                                 y3="-1.233401"
                                 z3="3.685248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a39"
                                 x3="-2.475439"
                                 y3="-1.235228"
                                 z3="6.257538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a40"
                                 x3="-0.003904"
                                 y3="-1.495589"
                                 z3="3.376476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a41"
                                 x3="-5.017541"
                                 y3="-0.413738"
                                 z3="3.509782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a42"
                                 x3="-3.100781"
                                 y3="-3.702734"
                                 z3="3.245573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H18Br4O5Sn"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">686.4728</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14O4.CH4O.4BrH.Sn/c1-13(12(14)15)8-10-7-11(16-2)4-3-9(10)5-6-17-13;1-2;;;;;/h3-5,7H,6,8H2,1-2H3;2H,1H3;4*1H;/q-1;;;;;;+5/p-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;34,33;39;40;41;42;38/E:(14,15);;;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1,15-1;;;;;;/rA:42C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHO3CHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;;s16;s29;s29;s29;s28;s33;s34;s34;s34;s23s33;s38;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.364542 0.000000 2.393310 1.411475 0.000000 2.794004 2.449085 1.405998 0.000000 2.457364 2.827364 2.418097 1.379440 0.000000 1.422632 2.427632 2.787277 2.418556 1.424970 0.000000 3.850473 4.331363 3.789383 2.487619 1.506208 2.559911 0.000000 4.391941 5.181535 4.927139 3.775233 2.591062 3.025382 1.549222 0.000000 4.643990 5.664991 5.653054 4.616391 3.276470 3.267421 2.445632 1.410112 0.000000 3.817692 4.991479 5.271331 4.503323 3.142590 2.602799 2.938235 2.415288 1.411593 0.000000 2.419209 3.680867 4.190608 3.724196 2.486772 1.404832 2.983301 2.790626 2.486748 1.499053 0.000000 3.632130 4.698054 5.029791 4.435742 3.300877 2.743258 3.346074 2.399888 2.622499 2.636188 2.112800 0.000000 3.994870 4.823257 4.790437 3.928211 2.868816 2.904857 2.532406 1.535640 2.396457 2.943638 2.680937 1.259322 0.000000 1.084708 2.127616 3.384364 3.878430 3.433057 2.163553 4.717092 5.023536 5.063185 4.047354 2.611487 3.830659 4.489725 0.000000 2.147127 1.082376 2.151110 3.416757 3.908891 3.423495 5.412181 6.234578 6.686518 5.931703 4.565010 5.548775 5.774956 2.487684 0.000000 3.562677 2.313580 1.323792 2.407895 3.648896 4.108911 4.894546 6.109558 6.918834 6.584466 5.510488 6.261342 5.958949 4.438659 2.511463 0.000000 3.874914 3.429042 2.164775 1.081988 2.127278 3.399021 2.662871 4.060414 5.050111 5.180078 4.606953 5.121640 4.389084 4.959160 4.306016 2.694269 0.000000 4.358611 4.860902 4.325217 3.049134 2.147708 3.063318 1.096267 2.128569 2.488322 2.912065 3.325620 4.092127 3.415706 5.180441 5.928694 5.395063 3.148037 0.000000 4.535629 4.760398 3.939414 2.554383 2.117271 3.398829 1.090502 2.165611 3.318932 3.997858 3.990993 4.030306 2.992537 5.486206 5.808138 4.839693 2.298018 1.760435 0.000000 5.862738 6.543520 6.101699 4.831710 3.862056 4.516088 2.520916 1.521812 2.338746 3.676146 4.285670 3.540133 2.506052 6.525350 7.599911 7.165137 4.819920 2.883967 2.567365 0.000000 4.485731 5.761479 6.204108 5.532162 4.177016 3.447798 3.983442 3.216741 2.015923 1.088594 2.116452 2.939864 3.529204 4.476290 6.621299 7.525342 6.246445 3.946905 5.016417 4.305220 0.000000 3.982894 5.043278 5.254941 4.492429 3.239522 2.839695 3.082139 3.022544 2.069576 1.101342 2.081084 3.653622 3.830154 4.271115 5.971463 6.521654 5.129515 2.697216 4.148830 4.205875 1.773592 0.000000 4.564302 5.121947 4.901687 4.073482 3.371080 3.676934 3.067174 2.377586 3.525269 4.177539 3.782256 2.237311 1.256663 5.145101 6.013320 5.894164 4.344236 4.087861 3.097749 2.829950 4.784281 5.003060 0.000000 6.106070 6.607874 6.016839 4.751606 4.033570 4.865431 2.793637 2.156932 3.295141 4.533424 4.882286 3.933260 2.729744 6.850622 7.636426 6.951184 4.577139 3.366586 2.429223 1.088857 5.227329 5.070410 2.548018 0.000000 6.358945 6.997862 6.462275 5.115605 4.194353 4.967613 2.709028 2.140999 2.606226 3.930075 4.760351 4.410522 3.449417 7.064224 8.076325 7.491740 4.990578 2.661636 2.715921 1.091467 4.586923 4.202370 3.850831 1.782403 0.000000 6.448803 7.258978 6.959867 5.760556 4.700319 5.120988 3.469508 2.150962 2.541851 3.907569 4.633730 3.582718 2.758303 6.980011 8.290883 8.067775 5.835296 3.806424 3.627532 1.091217 4.278249 4.585982 3.120610 1.777119 1.777022 0.000000 2.545444 3.908908 4.725327 4.529164 3.425153 2.111974 4.062124 3.767291 3.325346 2.177212 1.086730 2.475843 3.398437 2.262030 4.603590 6.002409 5.493982 4.394376 5.048821 5.221201 2.302385 2.730470 4.455548 5.824220 5.745708 5.432198 0.000000 3.961960 4.852772 5.349489 5.086895 4.268571 3.611940 4.624354 3.858954 4.264558 4.176975 3.300998 1.645878 2.395920 3.969469 5.478973 6.425004 5.805142 5.512530 5.118688 4.830095 4.357302 5.156658 2.617939 4.952828 5.811103 4.807037 3.279691 0.000000 4.769781 3.645164 2.378640 2.807964 4.186963 5.016930 5.111952 6.443267 7.397968 7.292068 6.406289 7.004469 6.464142 5.732192 3.941780 1.430961 2.501176 5.559428 4.769594 7.254538 8.308232 7.189838 6.240982 6.896713 7.477108 8.237365 7.052882 7.263064 0.000000 5.567087 4.324609 3.233929 3.865811 5.239642 5.977814 6.198115 7.517360 8.471470 8.323320 7.379300 7.977650 7.476343 6.450935 4.376707 2.013929 3.581965 6.633304 5.838907 8.318133 9.323305 8.206499 7.198332 7.921271 8.545255 9.295864 7.958165 8.115651 1.086537 0.000000 5.015896 4.022660 2.704777 2.794970 4.111882 5.075384 4.879310 6.336197 7.209760 7.128598 6.420251 7.209362 6.613514 6.018831 4.447619 2.082736 2.309407 5.125325 4.535000 7.094789 8.178603 6.884539 6.514522 6.811548 7.159601 8.129597 7.149610 7.697166 1.091787 1.782914 0.000000 4.989316 4.006237 2.704011 2.799189 4.110388 5.066712 4.848488 6.070940 7.174885 7.249211 6.404556 6.679721 6.011875 5.983703 4.424108 2.082265 2.295728 5.437821 4.335601 6.732147 8.268747 7.277191 5.606760 6.240455 7.024806 7.695453 7.110907 6.875170 1.091791 1.782263 1.794150 0.000000 4.365097 5.051280 5.537491 5.424868 4.819525 4.243448 5.276510 4.630499 5.185094 5.127304 4.152701 2.590510 3.115369 4.364777 5.547802 6.471020 6.101317 6.238319 5.634027 5.506786 5.340542 6.074037 2.968083 5.463893 6.525079 5.506552 4.094528 0.991467 7.297499 8.066190 7.856282 6.851731 0.000000 3.933044 4.485852 5.236557 5.489282 5.075482 4.287476 5.886488 5.520687 5.994044 5.634209 4.388647 3.445640 4.114337 3.724462 4.729172 6.057743 6.292277 6.807395 6.303955 6.600385 5.853995 6.454023 4.077666 6.584178 7.551597 6.719339 4.106563 2.009885 7.074254 7.725638 7.727036 6.782533 1.437267 0.000000 4.327436 5.045262 5.975660 6.263249 5.724242 4.732560 6.527918 6.048318 6.294505 5.784484 4.583577 3.773378 4.681796 3.853646 5.211688 6.846053 7.139004 7.365881 7.068204 7.172968 5.814758 6.616168 4.844172 7.284092 8.107752 7.187352 4.056293 2.399956 7.954130 8.601181 8.567791 7.743249 2.057138 1.090296 0.000000 4.683659 4.981512 5.639488 6.002128 5.787766 5.145059 6.619926 6.327558 6.934447 6.655242 5.398749 4.386840 4.889979 4.536449 5.082522 6.266027 6.719689 7.596154 6.902509 7.306656 6.917868 7.461246 4.609463 7.152889 8.285442 7.444201 5.165115 2.882808 7.218352 7.758965 7.986481 6.864428 2.049011 1.088123 1.779681 0.000000 2.922620 3.402991 4.224744 4.600141 4.286076 3.466172 5.294262 5.184922 5.675077 5.196089 3.814796 3.347958 3.944950 2.790019 3.653124 5.063317 5.470036 6.174494 5.743428 6.403281 5.554469 5.884382 4.018218 6.412393 7.267770 6.680931 3.598045 2.333254 6.157966 6.814500 6.786533 5.973686 2.088531 1.090540 1.796545 1.782106 0.000000 5.449469 5.795546 5.741158 5.353134 5.007361 5.070445 5.110840 4.558595 5.580319 6.012180 5.283402 3.541660 3.196930 5.839548 6.406560 6.474901 5.651329 6.182481 5.027943 4.927733 6.460921 6.905973 2.205114 4.457898 5.974650 5.021624 5.632100 2.691349 6.885321 7.642811 7.460104 6.148146 2.239654 3.299119 4.181526 3.335366 3.660866 0.000000 7.007322 7.177990 7.332519 7.336462 7.201665 7.048885 7.565006 7.074393 7.986623 8.225306 7.292780 5.636136 5.628896 7.161383 7.455001 7.805182 7.686228 8.646385 7.484453 7.483129 8.540245 9.142858 4.763789 6.990915 8.540020 7.481747 7.360942 4.242134 8.302221 8.817967 9.098608 7.587334 3.325612 3.714927 4.401367 3.034679 4.435409 2.574126 0.000000 4.159165 3.919067 3.671671 3.718338 4.009383 4.239761 4.714467 4.965625 6.082793 6.190308 5.102404 4.303319 3.938240 4.774308 4.377447 4.096039 4.032449 5.766526 4.544522 5.723176 6.907434 6.785905 3.201962 5.237253 6.555490 6.256814 5.512560 3.699959 4.546632 5.183468 5.305230 3.897130 3.305992 3.389996 4.473556 3.292365 3.033461 2.600472 3.804839 0.000000 6.981067 7.701314 7.798921 7.201981 6.446718 6.325326 6.135596 4.974740 5.589096 6.218336 5.953364 3.841908 3.745452 7.167743 8.394614 8.734547 7.533111 7.034173 6.229646 4.961682 6.303431 7.271161 3.228333 4.758944 6.028092 4.486430 6.178011 3.248022 9.184116 10.035826 9.607734 8.477413 3.176170 4.563161 4.960360 4.834505 5.230462 2.584610 3.832400 5.130763 0.000000 7.258710 7.350193 6.823290 6.173755 6.092918 6.684553 5.785288 5.419464 6.691032 7.504508 7.064892 5.449309 4.595063 7.893788 8.030038 7.305390 6.006742 6.785772 5.230880 5.136738 8.102342 8.273146 3.347912 4.233383 6.013913 5.325762 7.674160 5.095927 7.206230 7.901344 7.694991 6.223764 4.792520 5.801065 6.732690 5.693503 6.008393 2.563173 3.943548 3.805163 3.815924 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18Br4O5Sn</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="3.604864"
                                 y3="0.471873"
                                 z3="-1.921923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.896867"
                                 y3="1.721167"
                                 z3="-1.457194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.96727"
                                 y3="1.936353"
                                 z3="-0.063995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.750977"
                                 y3="0.879949"
                                 z3="0.838255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.482335"
                                 y3="-0.391491"
                                 z3="0.375516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.423834"
                                 y3="-0.621225"
                                 z3="-1.029596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.16909"
                                 y3="-1.479808"
                                 z3="1.368546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.107493"
                                 y3="-2.51765"
                                 z3="0.925845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.690935"
                                 y3="-3.565158"
                                 z3="0.183727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.406049"
                                 y3="-3.22357"
                                 z3="-0.984402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.136877"
                                 y3="-1.878016"
                                 z3="-1.587884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.068772"
                                 y3="-2.020026"
                                 z3="-1.179598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.027676"
                                 y3="-1.843859"
                                 z3="0.066664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.531042"
                                 y3="0.290385"
                                 z3="-2.988789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.053134"
                                 y3="2.562299"
                                 z3="-2.120228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.221493"
                                 y3="3.181116"
                                 z3="0.307974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.755902"
                                 y3="1.061627"
                                 z3="1.904869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.073448"
                                 y3="-2.055304"
                                 z3="1.598204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.841079"
                                 y3="-1.009793"
                                 z3="2.296279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.472562"
                                 y3="-3.176513"
                                 z3="2.141852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.182189"
                                 y3="-3.989547"
                                 z3="-1.724809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.489542"
                                 y3="-3.242231"
                                 z3="-0.787806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.203626"
                                 y3="-1.11577"
                                 z3="0.674965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.925722"
                                 y3="-2.440063"
                                 z3="2.728552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.258841"
                                 y3="-3.622918"
                                 z3="2.753234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.785396"
                                 y3="-3.960264"
                                 z3="1.818909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.041582"
                                 y3="-1.894968"
                                 z3="-2.670295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.045085"
                                 y3="-1.069206"
                                 z3="-1.930717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.277345"
                                 y3="3.499415"
                                 z3="1.701966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.495355"
                                 y3="4.562891"
                                 z3="1.747282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.073674"
                                 y3="2.936215"
                                 z3="2.192543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.316445"
                                 y3="3.298089"
                                 z3="2.179613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-0.685911"
                                 y3="-0.321028"
                                 z3="-2.042869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.17744"
                                 y3="0.635024"
                                 z3="-2.98794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.192016"
                                 y3="0.176282"
                                 z3="-3.976923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.842128"
                                 y3="1.496453"
                                 z3="-2.97604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.832487"
                                 y3="0.944688"
                                 z3="-2.716955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Sn"
                                 id="a38"
                                 x3="-1.483216"
                                 y3="0.133853"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a39"
                                 x3="-3.273509"
                                 y3="1.573066"
                                 z3="-1.16171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a40"
                                 x3="0.299021"
                                 y3="2.026386"
                                 z3="0.066429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a41"
                                 x3="-2.682782"
                                 y3="-2.127313"
                                 z3="-0.358263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a42"
                                 x3="-2.190785"
                                 y3="0.411282"
                                 z3="2.447935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H18Br4O5Sn"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">686.4728</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14O4.CH4O.4BrH.Sn/c1-13(12(14)15)8-10-7-11(16-2)4-3-9(10)5-6-17-13;1-2;;;;;/h3-5,7H,6,8H2,1-2H3;2H,1H3;4*1H;/q-1;;;;;;+5/p-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;34,33;39;40;41;42;38/E:(14,15);;;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1,15-1;;;;;;/rA:42C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHO3CHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;;s16;s29;s29;s29;s28;s33;s34;s34;s34;s23s33;s38;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1529698 0.0925890 0.0783362</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 620 617 617 618 620 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 635 634 634 634 635 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </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="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</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">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">12769 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2147483648 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 600000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 9.44D-02 9.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 1.54D-02 2.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 4.15D-04 3.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 5.22D-06 2.13D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 3.47D-08 2.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 1.36D-10 8.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 4.33D-13 6.07D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 1.35D-15 5.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 3.41D-16 1.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.16D-16</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 864 with 129 vectors.</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 cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">395.957 63.648 318.903 -12.255 12.384 334.571</array>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.19061061e+01 6.03503335e-01 -5.97252546e-01</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 1 6 1 1 1 8 6 1 1 1 50 35 35 35 35</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006430372 -0.007853572 0.014835969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011590206 0.005857985 -0.006125505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024385828 -0.017690453 -0.001737868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028777095 0.015658101 -0.002412000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011294096 -0.030411339 -0.014168668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012882391 -0.032592720 -0.000272063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003053877 0.042536953 0.035919867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011032275 -0.009256784 -0.007799243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001901491 0.004568041 0.007159762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017675849 -0.062586763 0.040941325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015250555 0.045354853 -0.060656459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005126953 0.044452009 0.048652276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.082276904 -0.022983399 0.004213045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002750230 0.009276116 0.004972008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009489941 0.004052452 -0.000600811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034339334 0.004249872 0.003637915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005979180 -0.004371483 -0.005581727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002163344 -0.003354009 -0.013224334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003811027 -0.014704558 0.005762755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009151033 0.025752028 0.002727686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017473285 0.009433912 0.003296154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011735019 0.009469412 -0.006390734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068451674 0.015517839 -0.016511863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002328939 -0.011324884 0.008441847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003630909 -0.002649111 -0.014102528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013139905 0.002891073 0.001191593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011067924 0.005832167 0.025494290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003867234 0.001098004 0.006535881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006134449 0.006161261 0.002696691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011557736 0.003897887 0.006464004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000314659 -0.002057350 -0.015695569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000400320 -0.011142314 0.007871111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029054877 -0.015308190 -0.061134256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019043950 0.005556880 -0.006813340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013115042 0.009282953 -0.002918099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006300309 0.004835656 0.011083352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012652379 -0.002084264 0.001767142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034752798 0.004343149 0.013207939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003806045 0.008986389 0.015935794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014412799 -0.034409550 -0.006606312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006275200 0.003846558 -0.014801295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009048048 -0.008130809 -0.015255732</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082276904</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020415127</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /share/apps/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5667758721</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5667792878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003415635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5667794548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5667794627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5667794668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5667794671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5667794671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-11220.5667795</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.120317232659e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.613188330038e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.030167196202e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  2147483648 LenX=  2146582133 LenY=  2146139243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /share/apps/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT291993.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-01-21T23:20:29.000</scalar>
               </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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 29 33 34 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">C C C C C C C C O C C O C O C O C O C Sn Br Br Br Br</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.143387 0.033316 0.260294 -0.024269 -0.022654 -0.012186 0.254050 -0.144634 -0.387525 0.401632 0.085809 -0.026005 0.527768 -0.337870 0.182764 -0.439605 0.309101 -0.691024 0.306987 1.286933 -0.467010 -0.421954 -0.415968 -0.401336</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="143">-485.29792 -485.29700 -485.29394 -485.29151 -63.29057 -63.28964 -63.28651 -63.28419 -57.11738 -57.11649 -57.11571 -57.11564 -57.11474 -57.11470 -57.11327 -57.11169 -57.11165 -57.11098 -57.10934 -57.10929 -19.68350 -19.66907 -19.65119 -19.64818 -19.64534 -10.69397 -10.64821 -10.64549 -10.62699 -10.61307 -10.59669 -10.59335 -10.58832 -10.58064 -10.57732 -10.56293 -10.56268 -10.56020 -10.53200 -8.97731 -8.97637 -8.97317 -8.97093 -6.80319 -6.80242 -6.79880 -6.79674 -6.79618 -6.79589 -6.79508 -6.79494 -6.79214 -6.79198 -6.78983 -6.78961 -2.83463 -2.83384 -2.83246 -2.83221 -2.83153 -2.83140 -2.83026 -2.82818 -2.82817 -2.82803 -2.82610 -2.82610 -2.82604 -2.82584 -2.82502 -2.82502 -2.82224 -2.82223 -2.81983 -2.81983 -1.24314 -1.22917 -1.19000 -1.18326 -1.14137 -1.00508 -0.93688 -0.92401 -0.88583 -0.85060 -0.84111 -0.81836 -0.81601 -0.81088 -0.80937 -0.80324 -0.79735 -0.75475 -0.73209 -0.71461 -0.67943 -0.65450 -0.64261 -0.62618 -0.62009 -0.60996 -0.59190 -0.57717 -0.57436 -0.56924 -0.56416 -0.55248 -0.53814 -0.53634 -0.52514 -0.51979 -0.50744 -0.50065 -0.49653 -0.49464 -0.47743 -0.47087 -0.46492 -0.45597 -0.44937 -0.44646 -0.43814 -0.43252 -0.42085 -0.41241 -0.40813 -0.40441 -0.39937 -0.39325 -0.38254 -0.37492 -0.35584 -0.34426 -0.34055 -0.33776 -0.33479 -0.33104 -0.32357 -0.32290 -0.31884 -0.31471 -0.31068 -0.30528</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="491">-0.08909 -0.06493 0.00071 0.02428 0.04552 0.06747 0.07553 0.07621 0.08419 0.08949 0.09345 0.10634 0.10796 0.11375 0.12182 0.13606 0.14440 0.14687 0.15143 0.15392 0.15589 0.15860 0.16388 0.16849 0.17061 0.17778 0.18424 0.19476 0.20941 0.21182 0.22197 0.23413 0.24741 0.25263 0.26155 0.27753 0.28839 0.29191 0.29983 0.30872 0.31398 0.31670 0.31907 0.32338 0.32757 0.32976 0.33483 0.33661 0.34318 0.34697 0.35517 0.35827 0.36220 0.36658 0.37050 0.37983 0.38805 0.39702 0.39788 0.40619 0.41061 0.41611 0.42079 0.42814 0.43113 0.43904 0.44412 0.45265 0.45730 0.46115 0.46985 0.47713 0.48235 0.48496 0.49001 0.49622 0.50653 0.50800 0.51327 0.52226 0.53375 0.53412 0.54247 0.54884 0.55248 0.55750 0.56582 0.57950 0.58239 0.59071 0.59705 0.59830 0.60717 0.61130 0.61275 0.61814 0.61910 0.62837 0.63533 0.63571 0.63602 0.64143 0.64735 0.64871 0.65323 0.66087 0.66141 0.66347 0.66896 0.67412 0.67587 0.68031 0.68710 0.69019 0.69686 0.69975 0.70480 0.70571 0.70648 0.71008 0.71385 0.71797 0.71865 0.72551 0.72803 0.72965 0.73165 0.74451 0.74604 0.75557 0.76435 0.76803 0.78367 0.78785 0.80321 0.80664 0.81119 0.82136 0.84102 0.84609 0.85771 0.86355 0.86493 0.88405 0.89087 0.89769 0.90435 0.91835 0.92217 0.93272 0.94022 0.95254 0.97736 0.98139 0.98821 1.00614 1.00979 1.01841 1.02118 1.04745 1.05895 1.06642 1.07470 1.08433 1.09066 1.11443 1.13090 1.13979 1.14925 1.15864 1.17109 1.18526 1.18731 1.20119 1.20457 1.22160 1.25318 1.25808 1.27090 1.27693 1.29258 1.30733 1.33036 1.34743 1.36795 1.37561 1.38839 1.39153 1.40471 1.41808 1.43362 1.44349 1.45725 1.46129 1.48001 1.48658 1.49047 1.49392 1.50005 1.50542 1.50966 1.51818 1.52242 1.52987 1.53512 1.55551 1.56865 1.57238 1.57663 1.58220 1.58688 1.59354 1.60161 1.60527 1.61276 1.62047 1.62470 1.63618 1.64677 1.65135 1.65385 1.66452 1.66761 1.67475 1.68252 1.69268 1.69688 1.71316 1.72696 1.73346 1.74646 1.75318 1.76313 1.77102 1.78112 1.79180 1.79572 1.81111 1.82116 1.82700 1.85329 1.86182 1.87323 1.88467 1.88734 1.91802 1.92414 1.93960 1.94549 1.94954 1.95360 1.95959 1.96243 1.96839 1.97321 1.98521 1.98897 1.99063 1.99894 2.00408 2.00624 2.00937 2.01448 2.02520 2.02913 2.03135 2.04175 2.04555 2.05535 2.06738 2.07358 2.07784 2.09346 2.10348 2.11609 2.12241 2.13192 2.14590 2.15667 2.17003 2.18534 2.19875 2.21242 2.22395 2.24977 2.28233 2.30710 2.31661 2.32647 2.35247 2.36020 2.38169 2.39187 2.40023 2.41744 2.43074 2.43907 2.44990 2.45643 2.47844 2.48762 2.49372 2.49469 2.52028 2.53167 2.54340 2.55028 2.55957 2.56943 2.57734 2.58197 2.59851 2.60494 2.61706 2.62041 2.63258 2.63800 2.64917 2.65982 2.67718 2.69247 2.70150 2.71709 2.72900 2.74974 2.75863 2.78002 2.78651 2.80683 2.82296 2.83908 2.86565 2.88066 2.88127 2.89948 2.90358 2.91711 2.92826 2.94196 2.96130 2.96300 2.97838 3.00053 3.02575 3.04494 3.05798 3.06732 3.08865 3.09524 3.10494 3.11759 3.13908 3.14782 3.16120 3.18619 3.22429 3.23822 3.25676 3.27019 3.29097 3.30008 3.30438 3.31651 3.36675 3.39292 3.40272 3.43375 3.44405 3.46071 3.47380 3.51211 3.56741 3.60141 3.64951 3.67579 3.70205 3.72006 3.75952 3.81000 3.83189 3.83987 3.84772 3.84966 3.87011 3.88906 3.90690 3.95810 4.02978 4.04770 4.05915 4.10416 4.11627 4.15258 4.16817 4.18855 4.21432 4.30716 4.31378 4.31517 4.31624 4.31967 4.32105 4.32338 4.32509 4.32989 4.33151 4.33305 4.33982 4.34445 4.35801 4.37727 4.39007 4.40543 4.40912 4.43301 4.43504 4.44499 4.44734 4.46945 4.83053 4.99971 5.02422 5.07866 5.12706 5.16781 5.23463 5.32433 5.37193 5.38005 5.40837 5.58911 5.71007 5.85221 5.86201 5.88481 6.63241 6.73336 6.76076 6.85172 7.58187 7.58847 7.59449 7.59817 7.60775 7.61588 7.62025 7.63041 7.63893 7.64143 7.66215 7.70618 14.57299 23.57170 23.78979 23.83647 23.89113 23.92738 23.93664 23.94497 23.94911 23.98302 24.01747 24.01983 24.09566 24.18286 24.24605 48.19847 48.28214 48.30317 48.38650 49.93780 50.01795 50.02038 50.07823 50.11538 290.74167 290.74464 290.75143 290.75402 290.76218 290.77172 290.77933 290.78918 290.79959 290.80098 290.81785 290.869481020 .701261020 .807311020 .83471 1020.93859</array>
                     <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="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C C O C C O C H H O H H H C H H O H H H H H C H H H O C H H H Sn Br Br Br Br</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.036973 -0.136018 0.239353 -0.123249 -0.037918 -0.061411 -0.218313 -0.094179 -0.372225 0.052153 -0.135805 -0.492054 0.577434 0.180473 0.174603 -0.343518 0.189387 0.226762 0.204062 -0.327467 0.187393 0.196831 -0.548258 0.174597 0.161494 0.168596 0.222352 0.370075 -0.231727 0.180755 0.171243 0.174205 -0.576708 -0.195754 0.174963 0.171667 0.157119 1.386272 -0.435848 -0.472306 -0.469207 -0.432853</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.04184919e+00 -6.80581795e-01 -1.56383811e+00</array>
                  </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">22.9821 -1.7299 -3.9749</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">23.3874</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-185.2356 -204.0715 -182.2888</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0334 0.4194 7.3736</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2964 -13.5396 8.2432 -2.0334 0.4194 7.3736</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-35.5466 75.9426 -43.3619 5.1363 19.0231 22.9693 7.2358 16.9068 22.6349 48.8751</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8634.4766 -4616.5135 -2415.0271 16.6762 70.5726 122.2865 168.9177 -22.4074 33.3404 -2002.5742 -1704.3934 -1080.7092 217.5919 40.1165 26.2434</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="491">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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:virtualorbs">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;34,33;39;40;41;42;38/E:(14,15);;;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1,15-1;;;;;;/rA:42C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHO3CHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;;s16;s29;s29;s29;s28;s33;s34;s34;s34;s23s33;s38;s38;s38;s38;/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-C5-89</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">YHASHIM</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18Br4O5Sn)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RM062X</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</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">RM062X/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.147547"
                        y3="1.763126"
                        z3="1.062694">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="2.231055"
                        y3="0.97049"
                        z3="1.307057">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="2.274942"
                        y3="-0.324226"
                        z3="0.746658">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="1.224792"
                        y3="-0.793342"
                        z3="-0.062011">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="0.139008"
                        y3="0.012233"
                        z3="-0.335828">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="0.093004"
                        y3="1.326208"
                        z3="0.213622">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.00787"
                        y3="-0.552555"
                        z3="-1.132287">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.421966"
                        y3="-0.072178"
                        z3="-0.72039">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.762146"
                        y3="1.135666"
                        z3="-1.363669">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.908617"
                        y3="2.243894"
                        z3="-1.174157">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.981934"
                        y3="2.205941"
                        z3="0.003544">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a12"
                        x3="-2.453398"
                        y3="1.320176"
                        z3="1.234047">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.492755"
                        y3="0.139039"
                        z3="0.799007">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="1.088541"
                        y3="2.755208"
                        z3="1.4973">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="3.05051"
                        y3="1.290504"
                        z3="1.937631">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a16"
                        x3="3.341961"
                        y3="-1.043507"
                        z3="1.057351">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="1.240173"
                        y3="-1.804476"
                        z3="-0.446809">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.899093"
                        y3="-0.291121"
                        z3="-2.191353">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.967772"
                        y3="-1.64007"
                        z3="-1.062304">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.472194"
                        y3="-1.083116"
                        z3="-1.15735">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.547499"
                        y3="3.12105"
                        z3="-1.087762">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.257309"
                        y3="2.378568"
                        z3="-2.052004">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a23"
                        x3="-2.533331"
                        y3="-0.899109"
                        z3="1.505974">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.327599"
                        y3="-2.027946"
                        z3="-0.635815">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.38523"
                        y3="-1.240657"
                        z3="-2.233881">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.468621"
                        y3="-0.698506"
                        z3="-0.933825">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.927249"
                        y3="3.144947"
                        z3="0.547841">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.34732"
                        y3="1.323652"
                        z3="2.8765">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="3.455153"
                        y3="-2.381127"
                        z3="0.561763">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="4.39956"
                        y3="-2.753938"
                        z3="0.948636">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="3.473728"
                        y3="-2.385594"
                        z3="-0.529857">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="2.634131"
                        y3="-2.997805"
                        z3="0.932761">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a33"
                        x3="-2.17076"
                        y3="0.96765"
                        z3="3.784848">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="-1.006334"
                        y3="1.59328"
                        z3="4.349148">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.248377"
                        y3="2.635418"
                        z3="4.559171">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.773253"
                        y3="1.078791"
                        z3="5.279194">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.160173"
                        y3="1.520064"
                        z3="3.665095">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Sn"
                        id="a38"
                        x3="-2.572634"
                        y3="-1.233401"
                        z3="3.685248">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a39"
                        x3="-2.475439"
                        y3="-1.235228"
                        z3="6.257538">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a40"
                        x3="-0.003904"
                        y3="-1.495589"
                        z3="3.376476">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a41"
                        x3="-5.017541"
                        y3="-0.413738"
                        z3="3.509782">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a42"
                        x3="-3.100781"
                        y3="-3.702734"
                        z3="3.245573">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C14H18Br4O5Sn"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">686.4728</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14O4.CH4O.4BrH.Sn/c1-13(12(14)15)8-10-7-11(16-2)4-3-9(10)5-6-17-13;1-2;;;;;/h3-5,7H,6,8H2,1-2H3;2H,1H3;4*1H;/q-1;;;;;;+5/p-4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;34,33;39;40;41;42;38/E:(14,15);;;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1,15-1;;;;;;/rA:42C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHO3CHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;;s16;s29;s29;s29;s28;s33;s34;s34;s34;s23s33;s38;s38;s38;s38;/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">Title Card Required</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>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 1 12 1 1 1 16 12 1 1 1 118 79 79 79 79</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 0 1 1 1 0 0 1 1 1 0 3 3 3 3</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5500.0000000 24.5000000 24.5000000 24.5000000 24.5000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /share/apps/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "YH_P05_J035_TS_deprotonationCyclizationConcerted.chk"</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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 16 20 20 20 28 29 29 29 33 33 34 34 34 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 28 23 29 24 25 26 33 30 31 32 34 38 35 36 37 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3645 1.4226 1.0847 1.4115 1.0824 1.406 1.3238 1.3794 1.082 1.425 1.5062 1.4048 1.5492 1.0963 1.0905 1.4101 1.5356 1.5218 1.4116 1.4991 1.0886 1.1013 1.0867 1.2593 1.6459 1.2567 1.431 1.0889 1.0915 1.0912 0.9915 1.0865 1.0918 1.0918 1.4373 2.2397 1.0903 1.0881 1.0905 2.5741 2.6005 2.5846 2.5632</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 10 13 8 8 12 3 8 8 8 24 24 25 16 16 16 30 30 31 28 28 34 33 33 33 35 35 36 33 33 33 39 39 39 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 16 20 20 20 20 20 20 29 29 29 29 29 29 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 27 27 28 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 34 38 38 35 36 37 36 37 37 39 40 41 40 41 42 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">121.1364 120.1802 118.6659 119.1054 122.2592 118.6178 120.7428 115.4854 123.761 120.479 120.3802 119.1003 119.168 119.0336 121.6733 119.3009 117.6532 122.9894 115.9866 110.2346 108.1806 105.8712 109.0097 107.2279 111.3775 110.352 110.3406 108.8099 105.7558 110.0995 117.7335 117.3473 106.7616 110.2778 108.7144 105.291 108.1676 127.3261 115.3213 113.7482 110.4098 117.9931 116.3905 125.5554 119.3657 110.3196 108.911 109.7072 109.6695 109.2072 109.0059 105.4369 110.576 110.5373 109.8656 109.8057 110.5018 110.3456 106.2709 126.2012 108.1702 107.6564 110.6781 109.5632 110.9315 109.7665 87.1043 85.8206 82.0152 94.6623 95.957 100.283 94.9357 95.6794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="6">A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="6">12 33 40 12 33 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="6">28 38 38 28 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="6">33 42 41 33 42 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="6">42 39 33 42 39 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="6">-1 -1 -1 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">160.2624</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">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">187.3873</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.8358</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">169.1924</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.551</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">168.6745</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 22 22 28 28 13 13 3 3 3 28 28 28 38 38 38 28 28 28 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 16 16 16 33 33 33 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 13 13 33 33 29 29 29 34 34 34 34 34 34 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 6 27 8 23 34 38 30 31 32 35 36 37 35 36 37 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-2.5042 179.0455 179.0409 0.5906 3.192 -179.4603 -178.3303 -0.9825 0.4989 -178.3485 179.006 0.1586 0.8261 -176.8398 179.5747 1.9087 178.4222 -0.3862 -0.1288 -176.1322 177.5667 1.5633 -1.818 -179.017 174.0758 -3.1231 143.7878 -95.9523 21.0031 -32.1114 88.1485 -154.8962 154.9146 -2.1657 -27.843 175.0767 86.165 -34.7997 -156.6987 -36.4234 -157.3882 80.7128 -151.4869 87.5483 -34.3506 -57.5363 64.3266 -177.4237 103.3322 -73.9857 -19.1521 163.53 -134.6265 48.0555 64.1321 -56.2837 -175.5178 -175.3024 64.2818 -54.9522 -57.9159 -178.3317 62.4342 -19.0832 -141.293 101.4213 65.9863 -136.632 -172.8152 -15.4335 -57.0997 100.282 -172.7748 4.2718 122.6769 -10.4231 -179.9406 61.3599 -61.3323 69.3149 -172.3706 -52.4049 -160.765 -42.4505 77.5152 -167.6803 97.4263 -71.2481 60.8317 -34.0616 157.264</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </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">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">-0.12391 0.00075 0.00202 0.00300 0.00313 0.00505 0.00585 0.00630 0.00988 0.01065 0.01328 0.01400 0.01646 0.01699 0.01889 0.02013 0.02148 0.02189 0.02477 0.02586 0.02763 0.03544 0.04030 0.04217 0.04363 0.04439 0.04463 0.04778 0.04833 0.05166 0.05309 0.05460 0.05525 0.06065 0.06231 0.06303 0.06417 0.06647 0.06916 0.07271 0.07833 0.08228 0.08427 0.08543 0.08610 0.08891 0.09869 0.10104 0.10405 0.10822 0.10890 0.10923 0.11211 0.12223 0.12296 0.12544 0.12682 0.13386 0.13578 0.13690 0.14420 0.14878 0.15569 0.16556 0.17044 0.17701 0.18193 0.18641 0.19066 0.19112 0.19225 0.19376 0.19793 0.20275 0.20688 0.22160 0.22550 0.24409 0.25934 0.26246 0.28430 0.28730 0.30465 0.31041 0.31826 0.33267 0.33590 0.34059 0.34330 0.34544 0.34599 0.34635 0.34652 0.34794 0.34954 0.35126 0.35345 0.35474 0.35627 0.36099 0.36309 0.36588 0.36620 0.36775 0.37102 0.37700 0.38105 0.40539 0.42269 0.44163 0.44953 0.46429 0.46670 0.50084 0.51987 0.54694 0.61140 0.62741 0.78542 3.90840</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D47       D67       R12       D35       D49</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.27391  -0.24053  -0.22929   0.22560   0.21236</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D33       D48       D71       A43       R24</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 75.26 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00031825 0.00000012</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="214">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 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 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</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.726079e-08</scalar>
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                  <module cmlx:templateRef="l103.optimizedparam">
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                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
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                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3645 1.4226 1.0847 1.4115 1.0824 1.406 1.3238 1.3794 1.082 1.425 1.5062 1.4048 1.5492 1.0963 1.0905 1.4101 1.5356 1.5218 1.4116 1.4991 1.0886 1.1013 1.0867 1.2593 1.6459 1.2567 1.431 1.0889 1.0915 1.0912 0.9915 1.0865 1.0918 1.0918 1.4373 2.2397 1.0903 1.0881 1.0905 2.5741 2.6005 2.5846 2.5632</array>
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                     </list>
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                        <array dataType="xsd:integer" dictRef="g:atom4" size="5">42 39 33 42 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="5">-1 -1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">160.2624</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="5">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">187.3873</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.8358</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">169.1924</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.551</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 22 22 28 28 13 13 3 3 3 28 28 28 38 38 38 28 28 28 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 16 16 16 33 33 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 13 13 33 33 29 29 29 34 34 34 34 34 34 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 6 27 8 23 34 38 30 31 32 35 36 37 35 36 37 39 40 41 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-2.5042 179.0455 179.0409 0.5906 3.192 -179.4603 -178.3303 -0.9825 0.4989 -178.3485 179.006 0.1586 0.8261 -176.8398 179.5747 1.9087 178.4222 -0.3862 -0.1288 -176.1322 177.5667 1.5633 -1.818 -179.017 174.0758 -3.1231 143.7878 -95.9523 21.0031 -32.1114 88.1485 -154.8962 154.9146 -2.1657 -27.843 175.0767 86.165 -34.7997 -156.6987 -36.4234 -157.3882 80.7128 -151.4869 87.5483 -34.3506 -57.5363 64.3266 -177.4237 103.3322 -73.9857 -19.1521 163.53 -134.6265 48.0555 64.1321 -56.2837 -175.5178 -175.3024 64.2818 -54.9522 -57.9159 -178.3317 62.4342 -19.0832 -141.293 101.4213 65.9863 -136.632 -172.8152 -15.4335 -57.0997 100.282 -172.7748 4.2718 122.6769 -10.4231 -179.9406 61.3599 -61.3323 69.3149 -172.3706 -52.4049 -160.765 -42.4505 77.5152 -167.6803 97.4263 -71.2481 60.8317 -34.0616</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.364542 0.000000 2.393310 1.411475 0.000000 2.794004 2.449085 1.405998 0.000000 2.457364 2.827364 2.418097 1.379440 0.000000 1.422632 2.427632 2.787277 2.418556 1.424970 0.000000 3.850473 4.331363 3.789383 2.487619 1.506208 2.559911 0.000000 4.391941 5.181535 4.927139 3.775233 2.591062 3.025382 1.549222 0.000000 4.643990 5.664991 5.653054 4.616391 3.276470 3.267421 2.445632 1.410112 0.000000 3.817692 4.991479 5.271331 4.503323 3.142590 2.602799 2.938235 2.415288 1.411593 0.000000 2.419209 3.680867 4.190608 3.724196 2.486772 1.404832 2.983301 2.790626 2.486748 1.499053 0.000000 3.632130 4.698054 5.029791 4.435742 3.300877 2.743258 3.346074 2.399888 2.622499 2.636188 2.112800 0.000000 3.994870 4.823257 4.790437 3.928211 2.868816 2.904857 2.532406 1.535640 2.396457 2.943638 2.680937 1.259322 0.000000 1.084708 2.127616 3.384364 3.878430 3.433057 2.163553 4.717092 5.023536 5.063185 4.047354 2.611487 3.830659 4.489725 0.000000 2.147127 1.082376 2.151110 3.416757 3.908891 3.423495 5.412181 6.234578 6.686518 5.931703 4.565010 5.548775 5.774956 2.487684 0.000000 3.562677 2.313580 1.323792 2.407895 3.648896 4.108911 4.894546 6.109558 6.918834 6.584466 5.510488 6.261342 5.958949 4.438659 2.511463 0.000000 3.874914 3.429042 2.164775 1.081988 2.127278 3.399021 2.662871 4.060414 5.050111 5.180078 4.606953 5.121640 4.389084 4.959160 4.306016 2.694269 0.000000 4.358611 4.860902 4.325217 3.049134 2.147708 3.063318 1.096267 2.128569 2.488322 2.912065 3.325620 4.092127 3.415706 5.180441 5.928694 5.395063 3.148037 0.000000 4.535629 4.760398 3.939414 2.554383 2.117271 3.398829 1.090502 2.165611 3.318932 3.997858 3.990993 4.030306 2.992537 5.486206 5.808138 4.839693 2.298018 1.760435 0.000000 5.862738 6.543520 6.101699 4.831710 3.862056 4.516088 2.520916 1.521812 2.338746 3.676146 4.285670 3.540133 2.506052 6.525350 7.599911 7.165137 4.819920 2.883967 2.567365 0.000000 4.485731 5.761479 6.204108 5.532162 4.177016 3.447798 3.983442 3.216741 2.015923 1.088594 2.116452 2.939864 3.529204 4.476290 6.621299 7.525342 6.246445 3.946905 5.016417 4.305220 0.000000 3.982894 5.043278 5.254941 4.492429 3.239522 2.839695 3.082139 3.022544 2.069576 1.101342 2.081084 3.653622 3.830154 4.271115 5.971463 6.521654 5.129515 2.697216 4.148830 4.205875 1.773592 0.000000 4.564302 5.121947 4.901687 4.073482 3.371080 3.676934 3.067174 2.377586 3.525269 4.177539 3.782256 2.237311 1.256663 5.145101 6.013320 5.894164 4.344236 4.087861 3.097749 2.829950 4.784281 5.003060 0.000000 6.106070 6.607874 6.016839 4.751606 4.033570 4.865431 2.793637 2.156932 3.295141 4.533424 4.882286 3.933260 2.729744 6.850622 7.636426 6.951184 4.577139 3.366586 2.429223 1.088857 5.227329 5.070410 2.548018 0.000000 6.358945 6.997862 6.462275 5.115605 4.194353 4.967613 2.709028 2.140999 2.606226 3.930075 4.760351 4.410522 3.449417 7.064224 8.076325 7.491740 4.990578 2.661636 2.715921 1.091467 4.586923 4.202370 3.850831 1.782403 0.000000 6.448803 7.258978 6.959867 5.760556 4.700319 5.120988 3.469508 2.150962 2.541851 3.907569 4.633730 3.582718 2.758303 6.980011 8.290883 8.067775 5.835296 3.806424 3.627532 1.091217 4.278249 4.585982 3.120610 1.777119 1.777022 0.000000 2.545444 3.908908 4.725327 4.529164 3.425153 2.111974 4.062124 3.767291 3.325346 2.177212 1.086730 2.475843 3.398437 2.262030 4.603590 6.002409 5.493982 4.394376 5.048821 5.221201 2.302385 2.730470 4.455548 5.824220 5.745708 5.432198 0.000000 3.961960 4.852772 5.349489 5.086895 4.268571 3.611940 4.624354 3.858954 4.264558 4.176975 3.300998 1.645878 2.395920 3.969469 5.478973 6.425004 5.805142 5.512530 5.118688 4.830095 4.357302 5.156658 2.617939 4.952828 5.811103 4.807037 3.279691 0.000000 4.769781 3.645164 2.378640 2.807964 4.186963 5.016930 5.111952 6.443267 7.397968 7.292068 6.406289 7.004469 6.464142 5.732192 3.941780 1.430961 2.501176 5.559428 4.769594 7.254538 8.308232 7.189838 6.240982 6.896713 7.477108 8.237365 7.052882 7.263064 0.000000 5.567087 4.324609 3.233929 3.865811 5.239642 5.977814 6.198115 7.517360 8.471470 8.323320 7.379300 7.977650 7.476343 6.450935 4.376707 2.013929 3.581965 6.633304 5.838907 8.318133 9.323305 8.206499 7.198332 7.921271 8.545255 9.295864 7.958165 8.115651 1.086537 0.000000 5.015896 4.022660 2.704777 2.794970 4.111882 5.075384 4.879310 6.336197 7.209760 7.128598 6.420251 7.209362 6.613514 6.018831 4.447619 2.082736 2.309407 5.125325 4.535000 7.094789 8.178603 6.884539 6.514522 6.811548 7.159601 8.129597 7.149610 7.697166 1.091787 1.782914 0.000000 4.989316 4.006237 2.704011 2.799189 4.110388 5.066712 4.848488 6.070940 7.174885 7.249211 6.404556 6.679721 6.011875 5.983703 4.424108 2.082265 2.295728 5.437821 4.335601 6.732147 8.268747 7.277191 5.606760 6.240455 7.024806 7.695453 7.110907 6.875170 1.091791 1.782263 1.794150 0.000000 4.365097 5.051280 5.537491 5.424868 4.819525 4.243448 5.276510 4.630499 5.185094 5.127304 4.152701 2.590510 3.115369 4.364777 5.547802 6.471020 6.101317 6.238319 5.634027 5.506786 5.340542 6.074037 2.968083 5.463893 6.525079 5.506552 4.094528 0.991467 7.297499 8.066190 7.856282 6.851731 0.000000 3.933044 4.485852 5.236557 5.489282 5.075482 4.287476 5.886488 5.520687 5.994044 5.634209 4.388647 3.445640 4.114337 3.724462 4.729172 6.057743 6.292277 6.807395 6.303955 6.600385 5.853995 6.454023 4.077666 6.584178 7.551597 6.719339 4.106563 2.009885 7.074254 7.725638 7.727036 6.782533 1.437267 0.000000 4.327436 5.045262 5.975660 6.263249 5.724242 4.732560 6.527918 6.048318 6.294505 5.784484 4.583577 3.773378 4.681796 3.853646 5.211688 6.846053 7.139004 7.365881 7.068204 7.172968 5.814758 6.616168 4.844172 7.284092 8.107752 7.187352 4.056293 2.399956 7.954130 8.601181 8.567791 7.743249 2.057138 1.090296 0.000000 4.683659 4.981512 5.639488 6.002128 5.787766 5.145059 6.619926 6.327558 6.934447 6.655242 5.398749 4.386840 4.889979 4.536449 5.082522 6.266027 6.719689 7.596154 6.902509 7.306656 6.917868 7.461246 4.609463 7.152889 8.285442 7.444201 5.165115 2.882808 7.218352 7.758965 7.986481 6.864428 2.049011 1.088123 1.779681 0.000000 2.922620 3.402991 4.224744 4.600141 4.286076 3.466172 5.294262 5.184922 5.675077 5.196089 3.814796 3.347958 3.944950 2.790019 3.653124 5.063317 5.470036 6.174494 5.743428 6.403281 5.554469 5.884382 4.018218 6.412393 7.267770 6.680931 3.598045 2.333254 6.157966 6.814500 6.786533 5.973686 2.088531 1.090540 1.796545 1.782106 0.000000 5.449469 5.795546 5.741158 5.353134 5.007361 5.070445 5.110840 4.558595 5.580319 6.012180 5.283402 3.541660 3.196930 5.839548 6.406560 6.474901 5.651329 6.182481 5.027943 4.927733 6.460921 6.905973 2.205114 4.457898 5.974650 5.021624 5.632100 2.691349 6.885321 7.642811 7.460104 6.148146 2.239654 3.299119 4.181526 3.335366 3.660866 0.000000 7.007322 7.177990 7.332519 7.336462 7.201665 7.048885 7.565006 7.074393 7.986623 8.225306 7.292780 5.636136 5.628896 7.161383 7.455001 7.805182 7.686228 8.646385 7.484453 7.483129 8.540245 9.142858 4.763789 6.990915 8.540020 7.481747 7.360942 4.242134 8.302221 8.817967 9.098608 7.587334 3.325612 3.714927 4.401367 3.034679 4.435409 2.574126 0.000000 4.159165 3.919067 3.671671 3.718338 4.009383 4.239761 4.714467 4.965625 6.082793 6.190308 5.102404 4.303319 3.938240 4.774308 4.377447 4.096039 4.032449 5.766526 4.544522 5.723176 6.907434 6.785905 3.201962 5.237253 6.555490 6.256814 5.512560 3.699959 4.546632 5.183468 5.305230 3.897130 3.305992 3.389996 4.473556 3.292365 3.033461 2.600472 3.804839 0.000000 6.981067 7.701314 7.798921 7.201981 6.446718 6.325326 6.135596 4.974740 5.589096 6.218336 5.953364 3.841908 3.745452 7.167743 8.394614 8.734547 7.533111 7.034173 6.229646 4.961682 6.303431 7.271161 3.228333 4.758944 6.028092 4.486430 6.178011 3.248022 9.184116 10.035826 9.607734 8.477413 3.176170 4.563161 4.960360 4.834505 5.230462 2.584610 3.832400 5.130763 0.000000 7.258710 7.350193 6.823290 6.173755 6.092918 6.684553 5.785288 5.419464 6.691032 7.504508 7.064892 5.449309 4.595063 7.893788 8.030038 7.305390 6.006742 6.785772 5.230880 5.136738 8.102342 8.273146 3.347912 4.233383 6.013913 5.325762 7.674160 5.095927 7.206230 7.901344 7.694991 6.223764 4.792520 5.801065 6.732690 5.693503 6.008393 2.563173 3.943548 3.805163 3.815924 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18Br4O5Sn</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="3.604864"
                                 y3="0.471873"
                                 z3="-1.921923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.896867"
                                 y3="1.721167"
                                 z3="-1.457194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.96727"
                                 y3="1.936353"
                                 z3="-0.063995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.750977"
                                 y3="0.879949"
                                 z3="0.838255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.482335"
                                 y3="-0.391491"
                                 z3="0.375516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.423834"
                                 y3="-0.621225"
                                 z3="-1.029596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.16909"
                                 y3="-1.479808"
                                 z3="1.368546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.107493"
                                 y3="-2.51765"
                                 z3="0.925845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.690935"
                                 y3="-3.565158"
                                 z3="0.183727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.406049"
                                 y3="-3.22357"
                                 z3="-0.984402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.136877"
                                 y3="-1.878016"
                                 z3="-1.587884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.068772"
                                 y3="-2.020026"
                                 z3="-1.179598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.027676"
                                 y3="-1.843859"
                                 z3="0.066664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.531042"
                                 y3="0.290385"
                                 z3="-2.988789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.053134"
                                 y3="2.562299"
                                 z3="-2.120228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.221493"
                                 y3="3.181116"
                                 z3="0.307974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.755902"
                                 y3="1.061627"
                                 z3="1.904869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.073448"
                                 y3="-2.055304"
                                 z3="1.598204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.841079"
                                 y3="-1.009793"
                                 z3="2.296279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.472562"
                                 y3="-3.176513"
                                 z3="2.141852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.182189"
                                 y3="-3.989547"
                                 z3="-1.724809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.489542"
                                 y3="-3.242231"
                                 z3="-0.787806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="0.203626"
                                 y3="-1.11577"
                                 z3="0.674965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.925722"
                                 y3="-2.440063"
                                 z3="2.728552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.258841"
                                 y3="-3.622918"
                                 z3="2.753234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.785396"
                                 y3="-3.960264"
                                 z3="1.818909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.041582"
                                 y3="-1.894968"
                                 z3="-2.670295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.045085"
                                 y3="-1.069206"
                                 z3="-1.930717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.277345"
                                 y3="3.499415"
                                 z3="1.701966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.495355"
                                 y3="4.562891"
                                 z3="1.747282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.073674"
                                 y3="2.936215"
                                 z3="2.192543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.316445"
                                 y3="3.298089"
                                 z3="2.179613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-0.685911"
                                 y3="-0.321028"
                                 z3="-2.042869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.17744"
                                 y3="0.635024"
                                 z3="-2.98794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.192016"
                                 y3="0.176282"
                                 z3="-3.976923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.842128"
                                 y3="1.496453"
                                 z3="-2.97604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.832487"
                                 y3="0.944688"
                                 z3="-2.716955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Sn"
                                 id="a38"
                                 x3="-1.483216"
                                 y3="0.133853"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a39"
                                 x3="-3.273509"
                                 y3="1.573066"
                                 z3="-1.16171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a40"
                                 x3="0.299021"
                                 y3="2.026386"
                                 z3="0.066429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a41"
                                 x3="-2.682782"
                                 y3="-2.127313"
                                 z3="-0.358263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a42"
                                 x3="-2.190785"
                                 y3="0.411282"
                                 z3="2.447935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H18Br4O5Sn"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">686.4728</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14O4.CH4O.4BrH.Sn/c1-13(12(14)15)8-10-7-11(16-2)4-3-9(10)5-6-17-13;1-2;;;;;/h3-5,7H,6,8H2,1-2H3;2H,1H3;4*1H;/q-1;;;;;;+5/p-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;34,33;39;40;41;42;38/E:(14,15);;;;;;/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1,15-1;;;;;;/rA:42C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHHCHHHO3CHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;;s16;s29;s29;s29;s28;s33;s34;s34;s34;s23s33;s38;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1529698 0.0925890 0.0783362</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 635 634 634 634 635 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5667794672</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-11220.5667795</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.120317232077e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.613188328079e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.030167182437e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  2147483648 LenX=  2146582133 LenY=  2146139243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </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="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</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">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">12643 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2147483648 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 670000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 2.31D+02 7.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 2.47D+01 4.97D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 5.42D-01 9.83D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 1.40D-02 1.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 1.05D-04 1.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 4.70D-07 1.07D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 1.67D-09 3.57D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 5.86D-12 1.98D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 2.31D-14 1.35D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 1.42D-15 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 10 Test12= 7.02D-14 1.00D-09 XBig12= 3.04D-15 3.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 11 Test12= 7.02D-14 1.00D-09 XBig12= 4.54D-15 3.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 889 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 355.69 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 cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">315.376 38.324 407.032 2.491 19.077 344.668</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">293.686 35.201 396.365 4.995 22.952 342.473</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /share/apps/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT35191.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-01-21T23:57:17.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="143">-485.29792 -485.29700 -485.29394 -485.29151 -63.29057 -63.28964 -63.28651 -63.28419 -57.11738 -57.11649 -57.11571 -57.11564 -57.11474 -57.11470 -57.11327 -57.11169 -57.11165 -57.11098 -57.10934 -57.10929 -19.68350 -19.66907 -19.65119 -19.64818 -19.64534 -10.69397 -10.64821 -10.64549 -10.62699 -10.61307 -10.59669 -10.59335 -10.58832 -10.58064 -10.57732 -10.56293 -10.56268 -10.56020 -10.53200 -8.97731 -8.97637 -8.97317 -8.97093 -6.80319 -6.80242 -6.79880 -6.79674 -6.79618 -6.79589 -6.79508 -6.79494 -6.79214 -6.79198 -6.78983 -6.78961 -2.83463 -2.83384 -2.83246 -2.83221 -2.83153 -2.83140 -2.83026 -2.82818 -2.82817 -2.82803 -2.82610 -2.82610 -2.82604 -2.82584 -2.82502 -2.82502 -2.82224 -2.82223 -2.81983 -2.81983 -1.24314 -1.22917 -1.19000 -1.18326 -1.14137 -1.00508 -0.93688 -0.92401 -0.88583 -0.85060 -0.84111 -0.81836 -0.81601 -0.81088 -0.80937 -0.80324 -0.79735 -0.75475 -0.73209 -0.71461 -0.67943 -0.65450 -0.64261 -0.62618 -0.62009 -0.60996 -0.59190 -0.57717 -0.57436 -0.56924 -0.56416 -0.55248 -0.53814 -0.53634 -0.52514 -0.51979 -0.50744 -0.50065 -0.49653 -0.49464 -0.47743 -0.47087 -0.46492 -0.45597 -0.44937 -0.44646 -0.43814 -0.43252 -0.42085 -0.41241 -0.40813 -0.40441 -0.39937 -0.39325 -0.38254 -0.37492 -0.35584 -0.34426 -0.34055 -0.33776 -0.33479 -0.33104 -0.32357 -0.32290 -0.31884 -0.31471 -0.31068 -0.30528</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="491">-0.08909 -0.06493 0.00071 0.02428 0.04552 0.06747 0.07553 0.07621 0.08419 0.08949 0.09345 0.10634 0.10796 0.11375 0.12182 0.13606 0.14440 0.14687 0.15143 0.15392 0.15589 0.15860 0.16388 0.16849 0.17061 0.17778 0.18424 0.19476 0.20941 0.21182 0.22197 0.23413 0.24741 0.25263 0.26155 0.27753 0.28839 0.29191 0.29983 0.30872 0.31398 0.31670 0.31907 0.32338 0.32757 0.32976 0.33483 0.33661 0.34318 0.34697 0.35517 0.35827 0.36220 0.36658 0.37050 0.37983 0.38805 0.39702 0.39788 0.40619 0.41061 0.41611 0.42079 0.42814 0.43113 0.43904 0.44412 0.45265 0.45730 0.46115 0.46985 0.47713 0.48235 0.48496 0.49001 0.49622 0.50653 0.50800 0.51327 0.52226 0.53375 0.53412 0.54247 0.54884 0.55248 0.55750 0.56582 0.57950 0.58239 0.59071 0.59705 0.59830 0.60717 0.61130 0.61275 0.61814 0.61910 0.62837 0.63533 0.63571 0.63602 0.64143 0.64735 0.64871 0.65323 0.66087 0.66141 0.66347 0.66896 0.67412 0.67587 0.68031 0.68710 0.69019 0.69686 0.69975 0.70480 0.70571 0.70648 0.71008 0.71385 0.71797 0.71865 0.72551 0.72803 0.72965 0.73165 0.74451 0.74604 0.75557 0.76435 0.76803 0.78367 0.78785 0.80321 0.80664 0.81119 0.82136 0.84102 0.84609 0.85770 0.86355 0.86493 0.88405 0.89087 0.89769 0.90435 0.91835 0.92217 0.93271 0.94022 0.95254 0.97736 0.98139 0.98821 1.00614 1.00979 1.01841 1.02118 1.04745 1.05895 1.06642 1.07470 1.08433 1.09066 1.11443 1.13090 1.13979 1.14925 1.15864 1.17109 1.18526 1.18731 1.20119 1.20457 1.22160 1.25318 1.25808 1.27090 1.27693 1.29258 1.30733 1.33036 1.34743 1.36795 1.37561 1.38839 1.39153 1.40471 1.41808 1.43362 1.44349 1.45725 1.46129 1.48001 1.48658 1.49047 1.49392 1.50005 1.50542 1.50966 1.51818 1.52242 1.52987 1.53512 1.55551 1.56865 1.57238 1.57663 1.58220 1.58688 1.59354 1.60161 1.60527 1.61276 1.62047 1.62470 1.63618 1.64677 1.65135 1.65385 1.66452 1.66761 1.67475 1.68252 1.69268 1.69688 1.71316 1.72696 1.73346 1.74646 1.75318 1.76313 1.77102 1.78112 1.79180 1.79572 1.81111 1.82116 1.82700 1.85329 1.86182 1.87323 1.88467 1.88734 1.91802 1.92414 1.93960 1.94549 1.94954 1.95360 1.95959 1.96243 1.96839 1.97321 1.98521 1.98897 1.99063 1.99894 2.00408 2.00624 2.00937 2.01448 2.02520 2.02913 2.03135 2.04175 2.04555 2.05535 2.06738 2.07358 2.07784 2.09346 2.10348 2.11609 2.12241 2.13192 2.14590 2.15667 2.17003 2.18534 2.19875 2.21242 2.22395 2.24977 2.28233 2.30710 2.31661 2.32647 2.35247 2.36020 2.38169 2.39187 2.40023 2.41744 2.43074 2.43907 2.44990 2.45643 2.47844 2.48762 2.49372 2.49469 2.52028 2.53167 2.54340 2.55028 2.55957 2.56943 2.57734 2.58197 2.59851 2.60494 2.61706 2.62041 2.63258 2.63800 2.64917 2.65982 2.67718 2.69247 2.70150 2.71709 2.72900 2.74974 2.75863 2.78002 2.78651 2.80683 2.82296 2.83908 2.86565 2.88066 2.88127 2.89948 2.90358 2.91711 2.92826 2.94196 2.96130 2.96300 2.97838 3.00053 3.02575 3.04494 3.05798 3.06732 3.08865 3.09524 3.10494 3.11759 3.13908 3.14782 3.16120 3.18619 3.22429 3.23822 3.25676 3.27019 3.29097 3.30008 3.30438 3.31651 3.36675 3.39292 3.40272 3.43375 3.44405 3.46071 3.47380 3.51211 3.56741 3.60141 3.64951 3.67579 3.70205 3.72006 3.75952 3.81000 3.83189 3.83987 3.84772 3.84966 3.87011 3.88906 3.90690 3.95810 4.02978 4.04770 4.05915 4.10416 4.11627 4.15258 4.16817 4.18855 4.21432 4.30716 4.31378 4.31517 4.31624 4.31967 4.32105 4.32338 4.32509 4.32989 4.33151 4.33305 4.33982 4.34445 4.35801 4.37727 4.39007 4.40543 4.40912 4.43301 4.43504 4.44499 4.44734 4.46945 4.83053 4.99971 5.02422 5.07866 5.12706 5.16781 5.23463 5.32433 5.37193 5.38005 5.40837 5.58911 5.71007 5.85221 5.86201 5.88481 6.63241 6.73336 6.76076 6.85172 7.58187 7.58847 7.59449 7.59817 7.60775 7.61588 7.62025 7.63041 7.63893 7.64143 7.66215 7.70618 14.57299 23.57170 23.78979 23.83647 23.89113 23.92738 23.93664 23.94497 23.94911 23.98302 24.01747 24.01983 24.09566 24.18286 24.24605 48.19847 48.28214 48.30317 48.38650 49.93780 50.01795 50.02038 50.07823 50.11538 290.74167 290.74464 290.75144 290.75402 290.76218 290.77172 290.77933 290.78918 290.79959 290.80098 290.81785 290.869481020 .701271020 .807311020 .83471 1020.93859</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="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C C O C C O C H H O H H H C H H O H H H H H C H H H O C H H H Sn Br Br Br Br</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.036973 -0.136017 0.239353 -0.123248 -0.037919 -0.061412 -0.218313 -0.094179 -0.372225 0.052154 -0.135806 -0.492054 0.577433 0.180473 0.174603 -0.343518 0.189387 0.226762 0.204063 -0.327467 0.187393 0.196830 -0.548257 0.174597 0.161494 0.168596 0.222352 0.370075 -0.231726 0.180755 0.171243 0.174206 -0.576708 -0.195754 0.174963 0.171667 0.157119 1.386272 -0.435848 -0.472306 -0.469207 -0.432853</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 29 33 34 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">C C C C C C C C O C C O C O C O C O C Sn Br Br Br Br</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.143500 0.038586 0.239353 0.066139 -0.037919 -0.061412 0.212512 -0.094179 -0.372225 0.436377 0.086547 -0.492054 0.577433 -0.343518 0.177220 -0.548257 0.294477 -0.206632 0.307995 1.386272 -0.435848 -0.472306 -0.469207 -0.432853</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.04185328e+00 -6.80573171e-01 -1.56383329e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.15375789e+02 3.83239892e+01 4.07031770e+02 2.49057886e+00 1.90765921e+01 3.44668124e+02</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">-339.9213 -10.2802 -5.0287 -0.0009 0.0038 0.0064 4.2500 16.1934 26.4502</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">-339.9211 15.4380 26.3502 28.7870 40.7255 57.8984 60.2740 73.5692 76.0823 90.4816 92.4927 97.3614 103.5104 113.1014 123.9766 126.8679 139.6866 162.9965 168.0096 174.3837 181.8502 199.1584 206.0067 208.2591 212.5137 219.9898 224.2451 229.1778 243.1754 253.3298 282.2167 298.4190 328.7769 344.2830 367.2767 379.6044 398.2028 413.4479 440.4783 462.1145 503.9451 527.2401 562.8825 586.4032 632.8201 647.9022 701.7849 740.4343 756.1566 783.7873 789.5017 831.3651 840.9104 873.1868 888.0072 898.1712 916.5067 938.9712 978.0635 993.5835 996.1652 1025.3769 1057.3634 1061.7391 1079.2786 1123.7932 1144.4514 1172.2735 1179.5740 1184.3219 1185.6477 1195.5573 1200.8508 1216.0653 1226.5780 1257.9782 1264.6894 1279.5984 1327.1374 1343.4081 1369.3756 1400.5991 1404.8059 1431.4226 1438.5627 1466.1511 1469.3568 1478.9366 1479.7045 1485.6449 1492.2369 1494.2437 1495.3839 1500.9052 1506.5529 1509.9575 1523.6139 1534.8931 1565.4969 1598.7222 1619.1585 1668.0466 3011.6508 3062.9220 3071.8457 3078.9060 3080.3926 3140.6318 3149.3883 3152.9725 3158.7023 3167.0550 3180.9636 3188.3945 3199.7269 3204.2168 3213.3568 3235.6118 3236.6573 3241.4936</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">7.4470 8.9758 8.0344 11.4833 14.6781 6.0018 21.0482 6.7803 5.9750 6.3679 12.5002 18.4540 4.3215 4.5193 4.6656 4.2674 5.6840 4.3242 16.6990 1.6479 3.5927 2.9182 4.3194 5.6901 3.0025 5.5650 9.5011 33.3292 5.1738 1.2453 1.3087 2.3700 4.7689 4.1485 5.5965 4.6831 3.3788 5.0177 4.2853 3.8831 4.3350 4.7852 4.8498 4.3251 4.1981 4.6399 3.5994 4.2678 4.7170 3.5804 2.4852 2.5740 1.6215 2.5267 1.7722 1.6940 2.1250 2.0397 2.0042 1.9677 1.4535 1.9594 6.3785 2.3553 3.2789 2.0118 1.7040 1.2242 2.6635 1.2724 1.2826 3.4020 2.6076 1.8080 1.4760 1.3995 1.7409 1.2807 1.8931 2.6274 1.5953 3.5539 1.3285 1.3407 1.1924 2.0326 1.4637 1.0926 1.1250 1.0938 1.0906 1.0531 1.1682 1.4524 1.0396 1.3893 1.3371 2.8707 4.0483 6.3178 8.4201 6.3479 1.0701 1.0671 1.0328 1.0353 1.0307 1.0970 1.0924 1.1090 1.1046 1.1085 1.1038 1.1069 1.1040 1.0911 1.0911 1.0926 1.0797 1.0918</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.5070 0.0013 0.0033 0.0056 0.0143 0.0119 0.0451 0.0216 0.0204 0.0307 0.0630 0.1031 0.0273 0.0341 0.0423 0.0405 0.0653 0.0677 0.2777 0.0295 0.0700 0.0682 0.1080 0.1454 0.0799 0.1587 0.2815 1.0314 0.1803 0.0471 0.0614 0.1244 0.3037 0.2897 0.4448 0.3976 0.3157 0.5054 0.4899 0.4886 0.6486 0.7837 0.9053 0.8763 0.9905 1.1476 1.0445 1.3786 1.5891 1.2959 0.9127 1.0482 0.6756 1.1351 0.8234 0.8051 1.0517 1.0596 1.1296 1.1445 0.8498 1.2138 4.2017 1.5644 2.2504 1.4969 1.3150 0.9912 2.1835 1.0515 1.0623 2.8650 2.2155 1.5753 1.3083 1.3048 1.6405 1.2355 1.9646 2.7938 1.7625 4.1075 1.5447 1.6185 1.4539 2.5743 1.8619 1.4080 1.4513 1.4224 1.4309 1.3854 1.5391 1.9277 1.3902 1.8663 1.8287 3.9847 5.8455 9.5140 13.0061 10.4064 5.7183 5.8985 5.7422 5.7825 5.7621 6.3753 6.3839 6.4955 6.4935 6.5511 6.5804 6.6301 6.6596 6.6002 6.6376 6.7394 6.6640 6.7592</array>
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</module>
