<?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 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK6005</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ARSUGRANYES</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Oct-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C34H35BrNO2Rh)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C34H35BrNO2Rh)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=maxstep=2</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=dichloroethane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">integral=grid=ultrafine</scalar>
               </parameter>
            </parameterList>
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                        z3="1.46061"/>
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                        x3="-1.54445"
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H20BrNO2.C10H15.Rh/c1-24(2,3)18(13-25)17-12-16-7-5-6-14-8-9-15-10-11-19(26-23(27)28-4)22(17)21(15)20(14)16;1-6-7(2)9(4)10(5)8(6)3;/h5-12H,1-4H3;1-5H3;/q-1;;+1/rC34H35BrNO2Rh/c1-29(2,3)26-21-17-20-12-10-11-18-13-14-19-15-16-22(25(21)24(19)23(18)20)36(28(37)38-9)39(27(26)35)30(4)31(39,5)33(39,7)34(39,8)32(30,39)6/h10-17H,1-9H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:63,67,71,28,23,20,19,21,17,10,7,13,40,16,12,15,9,39,5,11,8,6,3,62,41,2,1,4;42,46,58,50,54,34,36,35,38,37;33/E:(1,2,3);(1,2,3,4,5)(6,7,8,9,10);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26-1,27.1;6.3,7.3,8.3,9.3,10.3;/rA:74nO1NC3OC3C3C3C3C3C3C3C3C3HC3C3C3HC3C3C3HC3HHHHCHHHHRhCCCCCC3C3BrCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1s2;s3;s2;s5;s5;s6;s6;s7;s8;s8s10;s9;s10;s11s13;s11;s12;s13;s15;s16;s16s17;s17;s19s20;s19;s20;s21;s23;s4;s28;s28;s28;s7;s2;s33;s33s34;s33s34;s33s35;s33s36s37;s9;s33s39;s40;s34;s42;s42;s42;s36;s46;s46;s46;s38;s50;s50;s50;s37;s54;s54;s54;s35;s58;s58;s58;s39;s62;s63;s63;s63;s62;s67;s67;s67;s62;s71;s71;s71;/rC:-2.9569,.9751,-2.1575;-.79,.8499,-1.4379;-1.8592,1.4749,-1.9738;-1.6209,2.7714,-2.2906;.5108,1.3187,-1.5066;1.3456,.9569,-.4224;1.1045,1.9084,-2.6408;2.7436,.8589,-.6261;.7805,.5481,.8633;2.4853,1.974,-2.7634;3.5522,.1425,.3102;3.3324,1.398,-1.8019;1.5572,-.2207,1.6938;2.9246,2.4078,-3.6656;2.9454,-.4774,1.4386;4.9482,-.008,.0801;4.7555,1.2824,-1.9797;1.1413,-.5562,2.6478;3.7324,-1.2438,2.3103;5.7014,-.7774,.9811;5.5297,.6144,-1.0845;5.2042,1.7299,-2.8704;5.0979,-1.3905,2.0779;3.2651,-1.7113,3.1802;6.7737,-.8986,.8076;6.6065,.5176,-1.243;5.7025,-1.9878,2.7633;-2.6847,3.4811,-2.8919;-3.011,3.0032,-3.829;-3.5496,3.5566,-2.2155;-2.3013,4.4862,-3.1075;.4692,2.2479,-3.4586;-.8614,-.9126,-.2475;-.3996,-2.9487,.2952;.1014,-2.7355,-1.0638;-1.8102,-2.7828,.2917;-.9902,-2.3832,-1.8724;-2.1877,-2.344,-1.0335;-.4877,1.1634,1.4606;-1.5445,.4188,1.12;-3.3264,.6383,1.7433;.4266,-3.4077,1.4524;.405,-4.5083,1.5101;1.4751,-3.0993,1.3481;.0428,-3.014,2.4032;-2.7294,-3.038,1.4395;-3.0495,-4.0928,1.4367;-2.2371,-2.8371,2.4008;-3.6271,-2.4091,1.3831;-3.5721,-2.1061,-1.5322;-3.9176,-2.9739,-2.1183;-4.2715,-1.9522,-.7003;-3.598,-1.2076,-2.1611;-.9821,-2.0245,-3.3227;-1.2974,-2.8872,-3.9313;-1.6798,-1.1984,-3.5177;.0174,-1.7175,-3.6594;1.5368,-2.833,-1.469;1.8201,-3.8826,-1.648;1.7321,-2.267,-2.3897;2.1999,-2.4414,-.6838;-.2722,2.3455,2.4328;-1.3319,3.4296,2.1722;-1.3024,3.7631,1.123;-2.3483,3.0707,2.3827;-1.1455,4.3051,2.815;1.1047,2.9977,2.2351;1.9348,2.3171,2.4732;1.2395,3.3544,1.202;1.1938,3.8684,2.9038;-.3864,1.848,3.882;-1.3691,1.3883,4.0664;.3891,1.0995,4.1073;-.261,2.6844,4.5897;/R:/0/N:63,67,71,42,46,58,50,54,28,23,20,19,21,17,10,7,13,16,12,15,9,5,11,8,6,39,40,3,62,34,36,35,38,37,41,2,1,4,33/E:(1,2,3)(4,5,6,7,8)(30,31,32,33,34)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,37.1,39.7</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21321.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=20</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=40GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=maxstep=2 freq=noraman wb97xd/genecp scrf=(smd,solvent=dichloro</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/8=2,14=-1,18=20,19=15,26=4,38=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=1,72=10,74=-58,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=10/2</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//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/8=2,14=-1,18=20,19=15,26=4/3(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=10,74=-58,75=-5,82=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=10/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/8=2,14=-1,18=20,19=15,26=4/3(-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="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">16 14 12 16 12 12 12 12 12 12 12 12 12 1 12 12 12 1 12 12 12 1 12 1 1 1 1 12 1 1 1 1 103 12 12 12 12 12 12 12 79 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">15.9949146 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 102.9048000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 1 0 1 1 1 1 1 0 0 0 0 0 0 0 3 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">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 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 /mnt/data/applications/G09/g09/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="83">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">1 2 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 15 16 16 17 17 19 19 20 20 21 23 28 28 28 33 33 33 33 33 33 34 34 34 35 35 36 36 37 37 38 39 39 40 42 42 42 46 46 46 50 50 50 54 54 54 58 58 58 62 62 62 63 63 63 67 67 67 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">3 3 5 33 4 28 6 7 8 9 10 32 11 12 13 39 12 14 15 16 17 15 18 19 20 21 21 22 23 24 23 25 26 27 29 30 31 34 35 36 37 38 40 35 36 42 37 58 38 46 38 54 50 40 62 41 43 44 45 47 48 49 51 52 53 55 56 57 59 60 61 63 67 71 64 65 66 68 69 70 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="83">1.2201 1.3496 1.3844 2.128 1.3557 1.4131 1.4153 1.4094 1.4162 1.4628 1.3877 1.0899 1.4296 1.4212 1.3726 1.5309 1.405 1.0933 1.4233 1.4227 1.4388 1.4347 1.0934 1.4023 1.404 1.4428 1.3591 1.0932 1.3929 1.0925 1.3939 1.093 1.0927 1.0918 1.1013 1.1006 1.0971 2.1572 2.2173 2.1653 2.1953 2.1037 2.0272 1.464 1.4203 1.4941 1.4034 1.4946 1.446 1.4925 1.4627 1.494 1.4906 1.3368 1.5457 1.9005 1.1023 1.0979 1.0983 1.1023 1.0986 1.0975 1.1027 1.0976 1.0971 1.1018 1.0988 1.0985 1.1018 1.0983 1.0998 1.5382 1.5363 1.5365 1.1013 1.0982 1.102 1.0996 1.1012 1.1015 1.1004 1.1011 1.1028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="157">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">3 3 5 1 1 2 3 2 2 6 5 5 8 5 5 10 6 6 11 6 6 13 7 7 12 8 8 15 8 8 10 9 9 15 11 11 13 11 11 20 12 12 21 15 15 23 16 16 23 16 16 17 19 19 20 4 4 4 29 29 30 2 2 2 2 2 2 34 34 34 35 35 35 36 36 37 38 33 35 35 36 33 34 34 37 33 34 34 38 33 35 35 38 33 36 36 37 9 9 40 33 33 39 34 34 34 43 43 44 36 36 36 47 47 48 38 38 38 51 51 52 37 37 37 55 55 56 35 35 35 59 59 60 39 39 39 63 63 67 62 62 62 64 64 65 62 62 62 68 68 69 62 62 62 72 72 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 23 23 23 28 28 28 28 28 28 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 40 40 40 42 42 42 42 42 42 46 46 46 46 46 46 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58 62 62 62 62 62 62 63 63 63 63 63 63 67 67 67 67 67 67 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">5 33 33 2 4 4 28 6 7 7 8 9 9 10 32 32 11 12 12 13 39 39 12 14 14 15 16 16 10 17 17 15 18 18 13 19 19 20 21 21 21 22 22 23 24 24 23 25 25 17 26 26 20 27 27 29 30 31 30 31 31 34 35 36 37 38 40 37 38 40 36 38 40 37 40 40 40 42 36 42 42 58 37 58 58 46 38 46 46 54 38 54 54 50 37 50 50 40 62 62 39 41 41 43 44 45 44 45 45 47 48 49 48 49 49 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61 63 67 71 67 71 71 64 65 66 65 66 66 68 69 70 69 70 70 72 73 74 73 74 74</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="157">124.6046 125.3894 109.865 125.6569 120.9819 113.3531 116.5722 115.4408 125.2687 118.3542 119.3262 121.1261 119.2369 120.6659 119.2511 119.9299 119.9276 120.1117 119.8412 118.02 123.4111 117.2448 121.335 119.4434 119.0215 119.7571 120.137 120.0298 118.1576 118.7862 123.0067 122.6927 118.9802 117.9286 118.4031 119.4442 122.0203 118.7236 118.7077 122.5575 121.4335 118.2805 120.2739 120.2648 119.2608 120.4685 120.9119 119.0288 120.0574 120.9378 118.4332 120.6152 120.6225 119.7157 119.6612 111.5431 111.3752 106.2954 108.6588 109.5005 109.4253 156.2445 117.4118 150.3824 98.2059 112.0678 81.0671 64.3095 65.5898 121.4892 64.6515 64.9655 159.1708 65.1676 104.5735 156.8538 119.1086 127.0938 108.6973 125.0618 125.9427 124.7815 107.7709 124.8027 127.387 127.5222 107.2761 126.1413 126.5751 123.8747 108.2446 127.9775 123.6969 127.013 107.6832 126.6892 124.9433 109.3649 115.9335 134.14 105.7423 127.8099 126.39 109.6581 111.6082 111.5417 107.7038 107.7989 108.3794 109.9095 111.4497 111.4801 107.897 108.1005 107.8682 110.0763 111.1337 110.1425 108.2805 109.4119 107.7353 110.283 110.4488 111.6878 107.9951 108.053 108.2563 110.6798 111.3702 111.2405 108.0006 107.4679 107.9219 109.6604 111.6333 109.5848 107.2443 109.6846 108.9914 110.8731 112.0067 110.1532 107.8457 108.0992 107.7178 112.7071 111.5875 109.2642 108.1315 107.2647 107.6745 111.0795 111.15 110.5622 108.1015 108.1112 107.7052</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="239">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="239">5 5 33 33 3 3 33 33 3 3 3 3 3 3 5 5 5 5 5 5 1 2 3 3 3 2 2 7 7 2 2 6 6 5 5 9 9 5 5 8 8 5 5 32 32 6 6 12 12 6 6 11 11 6 6 39 39 6 6 13 13 7 7 14 14 8 8 16 16 8 8 15 15 8 8 10 10 9 9 18 18 11 11 13 13 11 11 21 21 11 11 20 20 12 12 22 22 15 15 24 24 16 16 25 25 2 37 38 40 2 36 38 40 2 35 37 40 2 34 36 40 2 34 35 40 2 2 34 34 35 35 36 36 37 37 38 38 36 36 42 42 35 35 42 42 33 33 33 35 35 35 36 36 36 34 34 58 58 33 33 33 34 34 34 37 37 37 34 34 46 46 33 33 33 34 34 34 38 38 38 35 35 54 54 33 33 33 35 35 35 38 38 38 33 33 33 36 36 36 37 37 37 9 9 62 62 9 9 9 40 40 40 39 39 39 67 67 67 71 71 71 39 39 39 63 63 63 71 71 71 39 39 39 63 63 63 67 67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="239">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="239">3 3 3 3 5 5 5 5 33 33 33 33 33 33 33 33 33 33 33 33 4 4 28 28 28 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 39 39 39 39 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 35 35 35 35 36 36 36 36 42 42 42 42 42 42 42 42 42 37 37 37 37 58 58 58 58 58 58 58 58 58 38 38 38 38 46 46 46 46 46 46 46 46 46 38 38 38 38 54 54 54 54 54 54 54 54 54 50 50 50 50 50 50 50 50 50 40 40 40 40 62 62 62 62 62 62 63 63 63 63 63 63 63 63 63 67 67 67 67 67 67 67 67 67 71 71 71 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="239">1 4 1 4 6 7 6 7 34 35 36 37 38 40 34 35 36 37 38 40 28 28 29 30 31 8 9 8 9 10 32 10 32 11 12 11 12 13 39 13 39 12 14 12 14 15 16 15 16 10 17 10 17 15 18 15 18 40 62 40 62 8 17 8 17 13 19 13 19 20 21 20 21 21 22 21 22 11 19 11 19 23 24 23 24 23 25 23 25 17 26 17 26 16 26 16 26 20 27 20 27 19 27 19 27 42 42 42 42 58 58 58 58 46 46 46 46 54 54 54 54 50 50 50 50 39 41 39 41 39 41 39 41 39 41 39 41 37 58 37 58 38 46 38 46 43 44 45 43 44 45 43 44 45 38 54 38 54 59 60 61 59 60 61 59 60 61 37 50 37 50 47 48 49 47 48 49 47 48 49 36 50 36 50 55 56 57 55 56 57 55 56 57 51 52 53 51 52 53 51 52 53 33 41 33 41 63 67 71 63 67 71 64 65 66 64 65 66 64 65 66 68 69 70 68 69 70 68 69 70 72 73 74 72 73 74 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="239">164.8678 -16.1714 -19.8908 159.07 150.3499 -40.9604 -25.5264 143.1633 122.5294 115.5369 29.182 81.9609 43.2422 -74.6393 -61.6341 -68.6265 -154.9815 -102.2026 -140.9213 101.1972 -2.7037 178.2812 -58.6768 62.9162 -177.9723 152.8941 -20.6542 -16.6223 169.8294 -160.2038 15.2954 8.1862 -176.3145 -162.112 13.9084 11.5594 -172.4202 157.3844 -36.1365 -16.1696 150.3095 3.3104 178.1202 -172.1584 2.6514 0.458 177.2863 -175.5733 1.255 -2.4779 -179.9963 173.5461 -3.9724 8.9219 -178.4792 -158.3975 14.2014 93.9727 -93.3923 -99.451 73.184 -6.1705 171.2359 178.9983 -3.5953 -7.8064 176.2929 175.3619 -0.5389 -176.6366 2.173 0.183 178.9926 3.3228 -177.9408 -174.0681 4.6682 2.9555 178.7449 -169.7171 6.0724 0.3695 179.4861 -175.3774 3.7392 0.348 179.8351 -178.4132 1.0739 -2.9014 178.4412 175.86 -2.7974 0.1409 178.7691 -178.5705 0.0577 0.159 179.896 -178.9468 0.7902 -0.5263 179.7365 179.9918 0.2546 111.3653 156.9518 -159.0327 -48.6381 57.4353 -155.641 160.4319 -93.1689 -99.252 159.3586 -159.5311 -1.6268 1.1751 -161.9235 155.4766 87.6332 -45.9745 159.7898 -157.01 45.9711 -71.4038 105.947 100.5803 -82.0689 82.4235 -100.2257 138.3222 -44.327 -161.3968 15.9539 178.2448 -4.4044 2.6162 -179.5254 176.6466 -5.495 -5.2382 173.8187 -179.2025 -0.1456 175.1636 -65.5733 55.8239 -90.5559 28.7072 150.1044 82.455 -158.2819 -36.8847 1.0656 177.8546 -176.7212 0.0678 168.5802 -71.261 49.1776 82.4082 -157.433 -36.9944 -100.1587 20.0 140.4386 5.8473 176.6848 -173.2044 -2.3669 179.5439 -60.8876 59.7013 -88.1697 31.3988 151.9877 90.7089 -149.7225 -29.1337 -4.2883 -175.3267 178.7538 7.7153 -166.3798 -47.0845 73.4526 100.1991 -140.5057 -19.9686 -83.4669 35.8283 156.3654 165.1392 -74.9059 44.4111 -99.5565 20.3983 139.7154 69.7778 -170.2674 -50.9503 -9.234 173.3659 -179.99 2.6099 139.1611 20.453 -100.39 -50.5407 -169.2488 69.9082 -56.6463 63.8758 -176.2577 64.7403 -174.7376 -54.8711 -177.0346 -56.5125 63.354 -64.1189 57.7762 176.7341 175.7435 -62.3613 56.5965 57.0695 178.9646 -62.0776 -58.5149 61.8932 -178.5427 61.9193 -177.6726 -58.1085 179.0546 -60.5373 59.0268</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">2.00e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">444</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">444</scalar>
                  </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>
                  </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">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 41 out of a maximum of 444</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="216">0.00041 0.00095 0.00171 0.00235 0.00315 0.00373 0.00409 0.00500 0.00721 0.00853 0.00933 0.01066 0.01129 0.01378 0.01436 0.01545 0.01663 0.01710 0.01756 0.01761 0.01814 0.01839 0.01844 0.01915 0.01939 0.01971 0.02009 0.02019 0.02056 0.02096 0.02109 0.02119 0.02123 0.02142 0.02153 0.02167 0.02179 0.02252 0.02279 0.02385 0.02402 0.02498 0.02985 0.03204 0.03303 0.03548 0.03819 0.04088 0.04252 0.04874 0.05117 0.05301 0.05317 0.05385 0.05418 0.05503 0.05554 0.05588 0.05614 0.05650 0.05738 0.05791 0.05809 0.05825 0.05831 0.05918 0.05930 0.05952 0.05968 0.05996 0.06085 0.06228 0.06362 0.06582 0.07951 0.09423 0.10224 0.10596 0.10686 0.12169 0.13524 0.14408 0.15282 0.15756 0.15864 0.15898 0.15935 0.15940 0.15951 0.15962 0.15963 0.15981 0.15985 0.15993 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16002 0.16003 0.16004 0.16009 0.16011 0.16017 0.16033 0.16036 0.16052 0.16059 0.16072 0.16123 0.16140 0.16217 0.16289 0.16375 0.16557 0.16771 0.17030 0.17968 0.18829 0.19667 0.21035 0.22133 0.22382 0.22444 0.22592 0.23032 0.23596 0.24160 0.24399 0.24624 0.24694 0.24819 0.24991 0.25388 0.25634 0.26293 0.26871 0.28749 0.28869 0.28999 0.29465 0.30032 0.31003 0.31381 0.31685 0.32412 0.32746 0.33057 0.33085 0.33180 0.33297 0.33368 0.33389 0.33397 0.33432 0.33445 0.33467 0.33479 0.33496 0.33507 0.33532 0.33559 0.33569 0.33624 0.33684 0.33741 0.33828 0.33848 0.33861 0.33877 0.33886 0.33955 0.33976 0.34012 0.34057 0.34162 0.34216 0.34243 0.34441 0.34450 0.34468 0.34499 0.34521 0.34526 0.34601 0.34663 0.35099 0.35691 0.35999 0.36982 0.37760 0.38265 0.39299 0.39659 0.39969 0.40134 0.40912 0.41980 0.43008 0.43677 0.43895 0.44668 0.45190 0.45274 0.45912 0.46567 0.47170 0.49160 0.51657 0.54145 0.54920 0.57173 0.63799 0.95481</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-9.77657726e-10</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000006 0.000001 0.000859 0.000150</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.386557e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
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                               size="157">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="238">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1">33</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="73">3 5 6 7 8 9 10 11 12 13 15 16 17 19 20 21 23 28 34 35 36 37 38 39 40 42 46 50 54 58 62 63 67 71 14 18 22 24 25 26 27 29 30 31 32 43 44 45 47 48 49 51 52 53 55 56 57 59 60 61 64 65 66 68 69 70 72 73 74 1 4 2 41</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</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">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">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">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">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">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">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">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">17</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">11.7200000 5.8200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">225.34775400 32.82318900</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">10.4200000 5.4500000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">158.70941200 26.44410000</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="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">8.8200000 3.8700000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">62.75862600 10.97871900</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">F - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">12.3100000 6.1600000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-30.09345600 -5.21848200</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">40</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">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">44</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">45</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">46</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">47</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">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">50</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">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</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">54</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">55</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">56</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">57</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">58</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">59</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">60</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">61</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">62</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">63</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">64</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">65</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">66</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">67</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">68</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">69</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">70</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">71</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">72</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">73</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">74</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</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=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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">T</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0962753864</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</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">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">DiChloroEthane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">10.125000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.087447</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C34H35BrNO2Rh</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="O"
                                 id="a1"
                                 x3="-2.959233"
                                 y3="-0.965824"
                                 z3="2.160476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.792213"
                                 y3="-0.844897"
                                 z3="1.440156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.862055"
                                 y3="-1.467292"
                                 z3="1.978074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.624968"
                                 y3="-2.763077"
                                 z3="2.298591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.50809"
                                 y3="-1.314845"
                                 z3="1.510053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.34305"
                                 y3="-0.957057"
                                 z3="0.424704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.101352"
                                 y3="-1.901738"
                                 z3="2.645835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.741226"
                                 y3="-0.85977"
                                 z3="0.627876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.778167"
                                 y3="-0.551409"
                                 z3="-0.862159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.482059"
                                 y3="-1.968423"
                                 z3="2.768486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.550432"
                                 y3="-0.146995"
                                 z3="-0.310653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.329668"
                                 y3="-1.396066"
                                 z3="1.805146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.555535"
                                 y3="0.214112"
                                 z3="-1.695036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.92111"
                                 y3="-2.400033"
                                 z3="3.671912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.944062"
                                 y3="0.470217"
                                 z3="-1.440724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.946538"
                                 y3="0.002839"
                                 z3="-0.081188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.752883"
                                 y3="-1.281337"
                                 z3="1.98244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.139847"
                                 y3="0.547221"
                                 z3="-2.649902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.731676"
                                 y3="1.23324"
                                 z3="-2.314809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.700417"
                                 y3="0.768774"
                                 z3="-0.984583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.527619"
                                 y3="-0.616724"
                                 z3="1.085127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.201276"
                                 y3="-1.726738"
                                 z3="2.874389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.097398"
                                 y3="1.379291"
                                 z3="-2.08301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.264733"
                                 y3="1.698706"
                                 z3="-3.185989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.772862"
                                 y3="0.889416"
                                 z3="-0.811593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.604568"
                                 y3="-0.520612"
                                 z3="1.243272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.702447"
                                 y3="1.973979"
                                 z3="-2.770283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.689415"
                                 y3="-3.469917"
                                 z3="2.902173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.015049"
                                 y3="-2.989017"
                                 z3="3.837845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.554437"
                                 y3="-3.546528"
                                 z3="2.226085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.306962"
                                 y3="-4.474741"
                                 z3="3.120666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.465792"
                                 y3="-2.238284"
                                 z3="3.464762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Rh"
                                 id="a33"
                                 x3="-0.862071"
                                 y3="0.914174"
                                 z3="0.244619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.398341"
                                 y3="2.94823"
                                 z3="-0.304069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.10265"
                                 y3="2.738469"
                                 z3="1.055471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.809103"
                                 y3="2.783692"
                                 z3="-0.299891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-0.989173"
                                 y3="2.389625"
                                 z3="1.865229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.186845"
                                 y3="2.34916"
                                 z3="1.026561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-0.490697"
                                 y3="-1.16717"
                                 z3="-1.457459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-1.54666"
                                 y3="-0.42053"
                                 z3="-1.118929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a41"
                                 x3="-3.328883"
                                 y3="-0.640137"
                                 z3="-1.741279">
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                           </atom>
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                                 x3="0.428165"
                                 y3="3.402944"
                                 z3="-1.462759">
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                                 y3="4.503388"
                                 z3="-1.523698">
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                           <atom elementType="H"
                                 id="a44"
                                 x3="1.476374"
                                 y3="3.093845"
                                 z3="-1.357706">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.043844"
                                 y3="3.006913"
                                 z3="-2.412331">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="-2.728231"
                                 y3="3.036474"
                                 z3="-1.448372">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.047262"
                                 y3="4.091585"
                                 z3="-1.448642">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.236214"
                                 y3="2.832301"
                                 z3="-2.409159">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.626505"
                                 y3="2.408664"
                                 z3="-1.389932">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="-3.571436"
                                 y3="2.114188"
                                 z3="1.526171">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.915934"
                                 y3="2.983984"
                                 z3="2.109854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.271046"
                                 y3="1.958491"
                                 z3="0.694828">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.598084"
                                 y3="1.217552"
                                 z3="2.157764">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="-0.981219"
                                 y3="2.035209"
                                 z3="3.316558">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.295539"
                                 y3="2.900018"
                                 z3="3.922657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.679722"
                                 y3="1.210391"
                                 z3="3.514122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.01804"
                                 y3="1.728201"
                                 z3="3.65398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a58"
                                 x3="1.53818"
                                 y3="2.835752"
                                 z3="1.460112">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="1.822563"
                                 y3="3.885564"
                                 z3="1.636015">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="1.733081"
                                 y3="2.272198"
                                 z3="2.382459">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="2.20077"
                                 y3="2.441179"
                                 z3="0.676026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a62"
                                 x3="-0.27657"
                                 y3="-2.352398"
                                 z3="-2.426193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a63"
                                 x3="-1.337313"
                                 y3="-3.43468"
                                 z3="-2.16225">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-1.307929"
                                 y3="-3.765066"
                                 z3="-1.112114">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-2.353335"
                                 y3="-3.075353"
                                 z3="-2.373723">
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                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-1.151879"
                                 y3="-4.312197"
                                 z3="-2.802537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a67"
                                 x3="1.099717"
                                 y3="-3.005355"
                                 z3="-2.226795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="1.930536"
                                 y3="-2.326249"
                                 z3="-2.466993">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a69"
                                 x3="1.234316"
                                 y3="-3.359164"
                                 z3="-1.192656">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a70"
                                 x3="1.18783"
                                 y3="-3.878085"
                                 z3="-2.892961">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a71"
                                 x3="-0.390453"
                                 y3="-1.858964"
                                 z3="-3.876828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a72"
                                 x3="-1.372662"
                                 y3="-1.398867"
                                 z3="-4.06241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a73"
                                 x3="0.385773"
                                 y3="-1.111918"
                                 z3="-4.104459">
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                           </atom>
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                                 id="a74"
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                                 z3="-4.58212">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a42" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a46" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a54" order="S"/>
                           <bond atomRefs2="a38 a50" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a62" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a46 a49" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a50 a53" order="S"/>
                           <bond atomRefs2="a50 a52" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a54 a57" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a58 a61" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a62 a71" order="S"/>
                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a62 a67" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a67 a69" order="S"/>
                           <bond atomRefs2="a67 a70" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                        </bondArray>
                        <formula concise="C34H35BrNO2Rh"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">637.1788000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H20BrNO2.C10H15.Rh/c1-24(2,3)18(13-25)17-12-16-7-5-6-14-8-9-15-10-11-19(26-23(27)28-4)22(17)21(15)20(14)16;1-6-7(2)9(4)10(5)8(6)3;/h5-12H,1-4H3;1-5H3;/q-1;;+1/rC34H35BrNO2Rh/c1-29(2,3)26-21-17-20-12-10-11-18-13-14-19-15-16-22(25(21)24(19)23(18)20)36(28(37)38-9)39(27(26)35)30(4)31(39,5)33(39,7)34(39,8)32(30,39)6/h10-17H,1-9H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:63,67,71,28,23,20,19,21,17,10,7,13,40,16,12,15,9,39,5,11,8,6,3,62,41,2,1,4;42,46,58,50,54,34,36,35,38,37;33/E:(1,2,3);(1,2,3,4,5)(6,7,8,9,10);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26-1,27.1;6.3,7.3,8.3,9.3,10.3;/rA:74nO1NC3OC3C3C3C3C3C3C3C3C3HC3C3C3HC3C3C3HC3HHHHCHHHHRhCCCCCC3C3BrCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1s2;s3;s2;s5;s5;s6;s6;s7;s8;s8s10;s9;s10;s11s13;s11;s12;s13;s15;s16;s16s17;s17;s19s20;s19;s20;s21;s23;s4;s28;s28;s28;s7;s2;s33;s33s34;s33s34;s33s35;s33s36s37;s9;s33s39;s40;s34;s42;s42;s42;s36;s46;s46;s46;s38;s50;s50;s50;s37;s54;s54;s54;s35;s58;s58;s58;s39;s62;s63;s63;s63;s62;s67;s67;s67;s62;s71;s71;s71;/rC:-2.9592,-.9658,2.1605;-.7922,-.8449,1.4402;-1.8621,-1.4673,1.9781;-1.625,-2.7631,2.2986;.5081,-1.3148,1.5101;1.3431,-.9571,.4247;1.1014,-1.9017,2.6458;2.7412,-.8598,.6279;.7782,-.5514,-.8622;2.4821,-1.9684,2.7685;3.5504,-.147,-.3107;3.3297,-1.3961,1.8051;1.5555,.2141,-1.695;2.9211,-2.4,3.6719;2.9441,.4702,-1.4407;4.9465,.0028,-.0812;4.7529,-1.2813,1.9824;1.1398,.5472,-2.6499;3.7317,1.2332,-2.3148;5.7004,.7688,-.9846;5.5276,-.6167,1.0851;5.2013,-1.7267,2.8744;5.0974,1.3793,-2.083;3.2647,1.6987,-3.186;6.7729,.8894,-.8116;6.6046,-.5206,1.2433;5.7024,1.974,-2.7703;-2.6894,-3.4699,2.9022;-3.015,-2.989,3.8378;-3.5544,-3.5465,2.2261;-2.307,-4.4747,3.1207;.4658,-2.2383,3.4648;-.8621,.9142,.2446;-.3983,2.9482,-.3041;.1027,2.7385,1.0555;-1.8091,2.7837,-.2999;-.9892,2.3896,1.8652;-2.1868,2.3492,1.0266;-.4907,-1.1672,-1.4575;-1.5467,-.4205,-1.1189;-3.3289,-.6401,-1.7413;.4282,3.4029,-1.4628;.4077,4.5034,-1.5237;1.4764,3.0938,-1.3577;.0438,3.0069,-2.4123;-2.7282,3.0365,-1.4484;-3.0473,4.0916,-1.4486;-2.2362,2.8323,-2.4092;-3.6265,2.4087,-1.3899;-3.5714,2.1142,1.5262;-3.9159,2.984,2.1099;-4.271,1.9585,.6948;-3.5981,1.2176,2.1578;-.9812,2.0352,3.3166;-1.2955,2.9,3.9227;-1.6797,1.2104,3.5141;.018,1.7282,3.654;1.5382,2.8358,1.4601;1.8226,3.8856,1.636;1.7331,2.2722,2.3825;2.2008,2.4412,.676;-.2766,-2.3524,-2.4262;-1.3373,-3.4347,-2.1622;-1.3079,-3.7651,-1.1121;-2.3533,-3.0754,-2.3737;-1.1519,-4.3122,-2.8025;1.0997,-3.0054,-2.2268;1.9305,-2.3262,-2.467;1.2343,-3.3592,-1.1927;1.1878,-3.8781,-2.893;-.3905,-1.859,-3.8768;-1.3727,-1.3989,-4.0624;.3858,-1.1119,-4.1045;-.266,-2.6976,-4.5821;/R:/0/N:63,67,71,42,46,58,50,54,28,23,20,19,21,17,10,7,13,16,12,15,9,5,11,8,6,39,40,3,62,34,36,35,38,37,41,2,1,4,33/E:(1,2,3)(4,5,6,7,8)(30,31,32,33,34)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,37.1,39.7</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1190027 0.0774060 0.0758656</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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4.47930 4.50424 4.51538 4.52795 4.54995 4.55900 4.57077 30.84137 102.18180</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.8598 6.4596 -0.1066</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5257</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-252.1897 -236.0567 -239.6767</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2459 -0.9301 -8.6181</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.5486 6.5843 2.9643 0.2459 -0.9301 -8.6181</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.4179 51.3730 14.4683 -102.3744 49.2003 -0.7467 -37.1456 6.3786 8.5846 -15.1393</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10228.3909 -5849.6965 -5397.4643 148.8407 207.5337 147.6711 -102.9670 88.8848 -121.9895 -2753.7621 -2675.0352 -1735.3039 -179.1125 -34.5736 40.0009</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C34H35BrNO2Rh</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="O"
                                 id="a1"
                                 x3="-2.939883"
                                 y3="-0.659326"
                                 z3="2.155378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.751418"
                                 y3="-0.493305"
                                 z3="1.522668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.790958"
                                 y3="-1.073135"
                                 z3="2.15251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.458566"
                                 y3="-2.219367"
                                 z3="2.797147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.582547"
                                 y3="-0.825391"
                                 z3="1.718935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.432154"
                                 y3="-0.742971"
                                 z3="0.585748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.163983"
                                 y3="-1.021775"
                                 z3="2.986482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.827949"
                                 y3="-0.555121"
                                 z3="0.780909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.904565"
                                 y3="-0.748623"
                                 z3="-0.781021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.540004"
                                 y3="-0.994489"
                                 z3="3.151171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.659377"
                                 y3="-0.15289"
                                 z3="-0.312273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.395885"
                                 y3="-0.705329"
                                 z3="2.075684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.704092"
                                 y3="-0.288752"
                                 z3="-1.793102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.966693"
                                 y3="-1.126467"
                                 z3="4.149084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.084413"
                                 y3="0.059574"
                                 z3="-1.596558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.049321"
                                 y3="0.081227"
                                 z3="-0.108589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.812429"
                                 y3="-0.513203"
                                 z3="2.242751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.314027"
                                 y3="-0.281329"
                                 z3="-2.814704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.894493"
                                 y3="0.519232"
                                 z3="-2.645617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.826459"
                                 y3="0.531968"
                                 z3="-1.187299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.604071"
                                 y3="-0.137325"
                                 z3="1.204512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.239888"
                                 y3="-0.659101"
                                 z3="3.238406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.251667"
                                 y3="0.754109"
                                 z3="-2.436743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.450977"
                                 y3="0.678356"
                                 z3="-3.631585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.89295"
                                 y3="0.714972"
                                 z3="-1.03384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.675278"
                                 y3="0.022556"
                                 z3="1.350014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.872813"
                                 y3="1.109925"
                                 z3="-3.262069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.499246"
                                 y3="-2.885671"
                                 z3="3.482055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.979752"
                                 y3="-2.230148"
                                 z3="4.223635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.267071"
                                 y3="-3.252854"
                                 z3="2.784152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.035044"
                                 y3="-3.738468"
                                 z3="3.993492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.513732"
                                 y3="-1.133175"
                                 z3="3.854338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Rh"
                                 id="a33"
                                 x3="-0.907772"
                                 y3="0.980317"
                                 z3="0.018725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.476182"
                                 y3="2.936119"
                                 z3="-0.784915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.229666"
                                 y3="2.997021"
                                 z3="0.656056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.846521"
                                 y3="2.635087"
                                 z3="-1.008873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-1.429178"
                                 y3="2.668165"
                                 z3="1.308368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.436954"
                                 y3="2.374497"
                                 z3="0.286662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-0.376918"
                                 y3="-1.454043"
                                 z3="-1.193753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-1.433124"
                                 y3="-0.637667"
                                 z3="-1.08266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a41"
                                 x3="-3.217658"
                                 y3="-1.055079"
                                 z3="-1.623057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="0.55571"
                                 y3="3.221877"
                                 z3="-1.826155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.670661"
                                 y3="4.311044"
                                 z3="-1.949859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.535767"
                                 y3="2.815715"
                                 z3="-1.539057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.278156"
                                 y3="2.795262"
                                 z3="-2.798732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="-2.559846"
                                 y3="2.601286"
                                 z3="-2.320499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.050829"
                                 y3="3.569499"
                                 z3="-2.509119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.86852"
                                 y3="2.403469"
                                 z3="-3.150415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.332354"
                                 y3="1.821239"
                                 z3="-2.332264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="-3.867186"
                                 y3="2.06397"
                                 z3="0.569921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.3892"
                                 y3="2.9718"
                                 z3="0.914504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.377529"
                                 y3="1.689773"
                                 z3="-0.326892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.933594"
                                 y3="1.289793"
                                 z3="1.345749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="-1.670611"
                                 y3="2.555526"
                                 z3="2.776803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.184336"
                                 y3="3.457853"
                                 z3="3.145735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.307895"
                                 y3="1.68717"
                                 z3="2.993339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-0.730333"
                                 y3="2.445658"
                                 z3="3.333238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a58"
                                 x3="1.086098"
                                 y3="3.321858"
                                 z3="1.2873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="1.200947"
                                 y3="4.410991"
                                 z3="1.410324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="1.182072"
                                 y3="2.857265"
                                 z3="2.278177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="1.923238"
                                 y3="2.971283"
                                 z3="0.667717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a62"
                                 x3="-0.27327"
                                 y3="-2.930593"
                                 z3="-1.631939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a63"
                                 x3="-1.163542"
                                 y3="-3.77437"
                                 z3="-0.700368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-0.850646"
                                 y3="-3.65565"
                                 z3="0.348875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-2.220544"
                                 y3="-3.483139"
                                 z3="-0.768823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-1.088277"
                                 y3="-4.842577"
                                 z3="-0.962407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a67"
                                 x3="1.163569"
                                 y3="-3.459199"
                                 z3="-1.499476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="1.861216"
                                 y3="-2.945361"
                                 z3="-2.176889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a69"
                                 x3="1.547741"
                                 y3="-3.353357"
                                 z3="-0.473441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a70"
                                 x3="1.18181"
                                 y3="-4.531036"
                                 z3="-1.752222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a71"
                                 x3="-0.70835"
                                 y3="-3.097612"
                                 z3="-3.096489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a72"
                                 x3="-1.745059"
                                 y3="-2.770539"
                                 z3="-3.255646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a73"
                                 x3="-0.059934"
                                 y3="-2.509168"
                                 z3="-3.765176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a74"
                                 x3="-0.635183"
                                 y3="-4.155234"
                                 z3="-3.39935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a42" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a46" order="S"/>
                           <bond atomRefs2="a37 a54" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a38 a50" order="S"/>
                           <bond atomRefs2="a39 a62" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a46 a49" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a50 a53" order="S"/>
                           <bond atomRefs2="a50 a52" order="S"/>
                           <bond atomRefs2="a54 a57" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a58 a61" order="S"/>
                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a62 a71" order="S"/>
                           <bond atomRefs2="a62 a67" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a67 a70" order="S"/>
                           <bond atomRefs2="a67 a69" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                        </bondArray>
                        <formula concise="C34H35BrNO2Rh"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">637.1788000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H20BrNO2.C10H15.Rh/c1-24(2,3)18(13-25)17-12-16-7-5-6-14-8-9-15-10-11-19(26-23(27)28-4)22(17)21(15)20(14)16;1-6-7(2)9(4)10(5)8(6)3;/h5-12H,1-4H3;1-5H3;/q-1;;+1/rC34H35BrNO2Rh/c1-29(2,3)26-21-17-20-12-10-11-18-13-14-19-15-16-22(25(21)24(19)23(18)20)36(28(37)38-9)39(27(26)35)30(4)31(39,5)33(39,7)34(39,8)32(30,39)6/h10-17H,1-9H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:63,67,71,28,23,20,19,21,17,10,7,13,40,16,12,15,9,39,5,11,8,6,3,62,41,2,1,4;42,46,58,50,54,34,36,35,38,37;33/E:(1,2,3);(1,2,3,4,5)(6,7,8,9,10);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26-1,27.1;6.3,7.3,8.3,9.3,10.3;/rA:74nO1NC3OC3C3C3C3C3C3C3C3C3HC3C3C3HC3C3C3HC3HHHHCHHHHRhCCCCCC3C3BrCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1s2;s3;s2;s5;s5;s6;s6;s7;s8;s8s10;s9;s10;s11s13;s11;s12;s13;s15;s16;s16s17;s17;s19s20;s19;s20;s21;s23;s4;s28;s28;s28;s7;s2;s33;s33s34;s33s34;s33s35;s33s36s37;s9;s33s39;s40;s34;s42;s42;s42;s36;s46;s46;s46;s38;s50;s50;s50;s37;s54;s54;s54;s35;s58;s58;s58;s39;s62;s63;s63;s63;s62;s67;s67;s67;s62;s71;s71;s71;/rC:-2.9399,-.6593,2.1554;-.7514,-.4933,1.5227;-1.791,-1.0731,2.1525;-1.4586,-2.2194,2.7971;.5825,-.8254,1.7189;1.4322,-.743,.5857;1.164,-1.0218,2.9865;2.8279,-.5551,.7809;.9046,-.7486,-.781;2.54,-.9945,3.1512;3.6594,-.1529,-.3123;3.3959,-.7053,2.0757;1.7041,-.2888,-1.7931;2.9667,-1.1265,4.1491;3.0844,.0596,-1.5966;5.0493,.0812,-.1086;4.8124,-.5132,2.2428;1.314,-.2813,-2.8147;3.8945,.5192,-2.6456;5.8265,.532,-1.1873;5.6041,-.1373,1.2045;5.2399,-.6591,3.2384;5.2517,.7541,-2.4367;3.451,.6784,-3.6316;6.8929,.715,-1.0338;6.6753,.0226,1.35;5.8728,1.1099,-3.2621;-2.4992,-2.8857,3.4821;-2.9798,-2.2301,4.2236;-3.2671,-3.2529,2.7842;-2.035,-3.7385,3.9935;.5137,-1.1332,3.8543;-.9078,.9803,.0187;-.4762,2.9361,-.7849;-.2297,2.997,.6561;-1.8465,2.6351,-1.0089;-1.4292,2.6682,1.3084;-2.437,2.3745,.2867;-.3769,-1.454,-1.1938;-1.4331,-.6377,-1.0827;-3.2177,-1.0551,-1.6231;.5557,3.2219,-1.8262;.6707,4.311,-1.9499;1.5358,2.8157,-1.5391;.2782,2.7953,-2.7987;-2.5598,2.6013,-2.3205;-3.0508,3.5695,-2.5091;-1.8685,2.4035,-3.1504;-3.3324,1.8212,-2.3323;-3.8672,2.064,.5699;-4.3892,2.9718,.9145;-4.3775,1.6898,-.3269;-3.9336,1.2898,1.3457;-1.6706,2.5555,2.7768;-2.1843,3.4579,3.1457;-2.3079,1.6872,2.9933;-.7303,2.4457,3.3332;1.0861,3.3219,1.2873;1.2009,4.411,1.4103;1.1821,2.8573,2.2782;1.9232,2.9713,.6677;-.2733,-2.9306,-1.6319;-1.1635,-3.7744,-.7004;-.8506,-3.6557,.3489;-2.2205,-3.4831,-.7688;-1.0883,-4.8426,-.9624;1.1636,-3.4592,-1.4995;1.8612,-2.9454,-2.1769;1.5477,-3.3534,-.4734;1.1818,-4.531,-1.7522;-.7084,-3.0976,-3.0965;-1.7451,-2.7705,-3.2556;-.0599,-2.5092,-3.7652;-.6352,-4.1552,-3.3994;/R:/0/N:63,67,71,42,46,58,50,54,28,23,20,19,21,17,10,7,13,16,12,15,9,5,11,8,6,39,40,3,62,34,36,35,38,37,41,2,1,4,33/E:(1,2,3)(4,5,6,7,8)(30,31,32,33,34)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,37.1,39.7</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1192504 0.0766032 0.0741863</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 45.</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= 811 812 816 816 820 MxSgAt= 74 MxSgA2= 74.</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>
                     </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 45.</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= 805 808 813 813 814 MxSgAt= 74 MxSgA2= 74.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.51857461e+00 2.54142001e+00 -4.19349670e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="74">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="74">8 7 6 8 6 6 6 6 6 6 6 6 6 1 6 6 6 1 6 6 6 1 6 1 1 1 1 6 1 1 1 1 45 6 6 6 6 6 6 6 35 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000455808 0.000022007 0.000365609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000683790 -0.000709494 -0.000286610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067134 -0.000296974 -0.000582964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000180084 0.000097808 0.000094688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000280238 -0.000025848 -0.000401059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000322557 0.000188339 -0.000087693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000195969 0.000090766 -0.000017575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137619 0.000153336 -0.000365004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001425774 0.000171989 -0.000745906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000177709 -0.000167451 -0.000035963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000303249 -0.000456907 0.000088084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053860 0.000135886 -0.000239517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001934820 0.000727200 0.001958814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024815 0.000129075 -0.000087746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000516951 0.000148652 -0.000260659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000400746 0.000020932 0.000027662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099335 0.000096037 -0.000095466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000207189 0.000104170 -0.000243817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000356770 -0.000176762 0.000064617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058320 -0.000229013 0.000374287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230627 -0.000253203 0.000175740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034644 0.000073219 -0.000154038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115183 0.000309916 -0.000594835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000073314 -0.000175118 0.000113394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042339 -0.000014949 0.000087122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017014 0.000013335 -0.000009724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000288940 -0.000201425 0.000242183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182699 -0.000344076 -0.000247447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000177213 0.000095743 0.000344604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013833 0.000050282 -0.000060966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048206 0.000103009 -0.000047498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000040302 -0.000003374 -0.000055172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000421974 0.004182059 0.000552908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000594038 -0.000553431 -0.000217356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000253026 -0.000071511 0.000003579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000094651 0.000292199 -0.000070532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001192930 0.001327229 -0.002348199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000292935 -0.000389607 0.001864365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010081746 -0.003237088 0.003860886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000399142 -0.001259440 -0.000667971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001189440 -0.000869098 0.000369428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000154724 -0.000178926 0.000047616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000143655 -0.000045130 -0.000029938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028496 0.000059740 0.000073668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029918 -0.000133319 -0.000007569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000203926 0.000053545 0.000188164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109152 0.000197788 -0.000076868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011494 -0.000172191 -0.000115583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018187 0.000151869 0.000066422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000126158 -0.000325507 -0.000220626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047766 0.000064260 0.000186980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000125891 0.000097426 0.000164473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004619 0.000195277 -0.000171505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000550333 -0.000126613 0.000083811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000130590 0.000038932 -0.000029015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000072247 -0.000043503 0.000056884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054341 -0.000025399 0.000092521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000078060 0.000105254 0.000100519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022201 -0.000119149 0.000066738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036524 0.000065442 0.000086071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019860 0.000084445 0.000057572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005567086 0.001299741 -0.002468308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000872814 0.000275531 -0.000111256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000124936 0.000039812 -0.000247073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000485252 0.000489217 -0.000182126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000219177 0.000056557 0.000005952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017266 -0.000182447 -0.000455172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000084612 -0.000228431 -0.000142364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000143669 -0.000232647 0.000165091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000086772 -0.000082905 -0.000129208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076938 -0.000346261 0.000222982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000162142 -0.000067295 0.000076934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006655 -0.000002444 0.000133423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101605 -0.000061085 -0.000153463</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.010081746</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000997401</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/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">-4204.98095998400</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4204.98096067538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000691383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4204.98096072003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4204.98096072104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4204.98096072170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4204.98096072196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4204.98096072176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000196</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">-4204.98096072</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">4.114975962625e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.175839781949e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.515362322053e+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">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     2138258 IEndB=     2138258 NGot=  5368709120 MDV=  5367287235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5367287235 LenY=  5366587503</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 /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT491881.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-10-23T20:01:50.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="74">O N C O C C C C C C C C C H C C C H C C C H C H H H H C H H H H Rh C C C C C C C Br C H H H C H H H C H H H C H H H C H H H C C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="74">-0.339276 -0.389312 0.369572 -0.365226 0.148114 0.032820 -0.066489 0.057729 -0.160578 -0.064634 0.044149 -0.012461 0.005712 0.029087 0.028477 -0.001443 -0.032129 0.049036 -0.078468 -0.072163 -0.054624 0.030609 -0.018421 0.032677 0.032338 0.027997 0.043996 0.131144 0.044820 0.048786 0.056410 0.021488 -0.175060 -0.174756 -0.132450 -0.089467 -0.100188 -0.167950 0.004557 -0.058394 -0.061147 0.101304 0.063937 0.040578 0.061829 0.092845 0.058694 0.057392 0.047434 0.088658 0.054235 0.045359 0.073371 0.083596 0.059416 0.060010 0.058594 0.087177 0.060134 0.060463 0.063449 -0.331899 0.013590 0.037307 0.027508 0.027570 0.058706 0.027288 0.035904 0.035586 0.036101 0.028626 0.027724 0.032631</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="157">-483.04118 -62.62229 -56.42981 -56.42672 -56.42656 -19.27851 -19.20705 -14.42685 -10.41986 -10.34179 -10.33581 -10.33461 -10.33447 -10.33096 -10.32828 -10.32413 -10.31986 -10.31599 -10.31455 -10.31402 -10.31324 -10.31307 -10.31125 -10.30697 -10.30567 -10.30470 -10.30435 -10.30434 -10.30344 -10.30330 -10.30293 -10.30009 -10.29898 -10.29713 -10.29520 -10.29498 -10.29465 -10.29389 -10.28727 -10.27570 -10.27503 -10.27326 -8.79120 -6.61568 -6.60421 -6.60371 -3.36015 -2.71961 -2.71632 -2.71593 -2.70680 -2.70680 -2.12958 -2.09997 -2.09730 -1.18089 -1.07636 -1.01103 -1.00530 -0.98350 -0.94066 -0.93922 -0.91119 -0.88661 -0.88463 -0.88046 -0.87648 -0.85800 -0.84956 -0.82181 -0.81236 -0.81209 -0.80954 -0.80822 -0.79267 -0.78000 -0.76239 -0.75904 -0.72451 -0.72291 -0.71510 -0.71394 -0.71088 -0.69723 -0.65880 -0.65096 -0.62972 -0.62182 -0.61563 -0.61483 -0.60706 -0.59928 -0.59027 -0.57726 -0.56465 -0.56052 -0.55901 -0.55083 -0.54955 -0.53392 -0.52988 -0.52486 -0.52049 -0.51764 -0.51698 -0.51419 -0.51356 -0.51159 -0.51052 -0.50707 -0.50559 -0.49954 -0.48791 -0.48588 -0.48354 -0.48104 -0.47877 -0.47768 -0.47640 -0.47471 -0.47320 -0.46817 -0.46404 -0.46344 -0.45402 -0.45312 -0.45124 -0.44913 -0.44328 -0.43670 -0.43356 -0.43163 -0.42796 -0.42584 -0.42477 -0.41686 -0.41400 -0.40925 -0.40615 -0.40414 -0.39568 -0.38520 -0.37823 -0.37073 -0.36513 -0.35681 -0.35241 -0.35045 -0.34564 -0.33914 -0.33011 -0.32007 -0.31451 -0.30022 -0.28175 -0.27816 -0.24604</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="624">-0.01970 0.00374 0.02781 0.05031 0.05642 0.07778 0.10130 0.10870 0.11577 0.12233 0.12630 0.12810 0.13664 0.13849 0.14233 0.15174 0.15938 0.16599 0.16865 0.17404 0.17676 0.17834 0.18776 0.18838 0.19481 0.19824 0.20389 0.20838 0.20944 0.21260 0.21389 0.21491 0.21706 0.21759 0.22523 0.22723 0.22797 0.23255 0.23640 0.24080 0.24291 0.24566 0.24941 0.25254 0.25307 0.25713 0.26148 0.26538 0.26922 0.27003 0.27356 0.27959 0.28522 0.28891 0.29104 0.29433 0.30047 0.30429 0.31562 0.32021 0.32150 0.32288 0.32968 0.33227 0.33617 0.33896 0.34579 0.34876 0.35421 0.35715 0.35955 0.36092 0.36497 0.37268 0.38173 0.38579 0.38693 0.39331 0.40129 0.40715 0.41114 0.41758 0.42027 0.42626 0.42988 0.43969 0.44069 0.44423 0.45147 0.45880 0.46538 0.46780 0.47444 0.48362 0.48423 0.48672 0.49219 0.49376 0.50196 0.50233 0.50322 0.51087 0.51679 0.51895 0.52513 0.53025 0.53286 0.53430 0.53626 0.54425 0.54628 0.54781 0.55172 0.55637 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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="74">O N C O C C C C C C C C C H C C C H C C C H C H H H H C H H H H Rh C C C C C C C Br C H H H C H H H C H H H C H H H C H H H C C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="74">-0.342003 -0.397947 0.373930 -0.365137 0.134301 0.027322 -0.057157 0.064229 -0.121084 -0.064109 0.036328 -0.019389 -0.036721 0.029660 0.030708 0.002376 -0.031489 0.041338 -0.086185 -0.076482 -0.053749 0.030761 -0.016777 0.030622 0.031180 0.028740 0.044065 0.131841 0.045348 0.048773 0.056359 0.022286 -0.096388 -0.158610 -0.148687 -0.085026 -0.086907 -0.168601 -0.006622 -0.090674 -0.065690 0.090968 0.066580 0.058056 0.059626 0.094091 0.058945 0.055731 0.045464 0.094020 0.056480 0.038526 0.077975 0.084564 0.061045 0.060371 0.054328 0.081075 0.060916 0.063708 0.059500 -0.333900 0.019988 0.034068 0.027644 0.027378 0.064641 0.024933 0.030765 0.034485 0.027328 0.026992 0.029451 0.029527</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">1.16055085e+00 2.66865410e+00 -1.51164322e-01</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">2.9498 6.7830 -0.3842</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4067</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-252.2721 -238.8641 -235.9995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4224 -1.5640 -7.1885</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.8935 3.5144 6.3791 -1.4224 -1.5640 -7.1885</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-78.3351 54.3996 11.5416 -109.2486 55.7888 -9.2248 -30.3713 13.1008 2.2721 1.5180</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10577.2973 -5919.7683 -5099.9052 179.8790 172.6051 131.8528 -20.2960 48.9165 -161.6562 -2928.1962 -2613.6352 -1801.9813 -118.6214 -36.0308 61.7089</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
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               <parameter dictRef="cc:program">
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK6005</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ARSUGRANYES</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
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               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
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                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a71" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
               </bondArray>
               <formula concise="C34H35BrNO2Rh"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">637.1788000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H20BrNO2.C10H15.Rh/c1-24(2,3)18(13-25)17-12-16-7-5-6-14-8-9-15-10-11-19(26-23(27)28-4)22(17)21(15)20(14)16;1-6-7(2)9(4)10(5)8(6)3;/h5-12H,1-4H3;1-5H3;/q-1;;+1/rC34H35BrNO2Rh/c1-29(2,3)26-21-17-20-12-10-11-18-13-14-19-15-16-22(25(21)24(19)23(18)20)36(28(37)38-9)39(27(26)35)30(4)31(39,5)33(39,7)34(39,8)32(30,39)6/h10-17H,1-9H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:63,67,71,28,23,20,19,21,17,10,7,13,40,16,12,15,9,39,5,11,8,6,3,62,41,2,1,4;42,46,58,50,54,34,36,35,38,37;33/E:(1,2,3);(1,2,3,4,5)(6,7,8,9,10);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26-1,27.1;6.3,7.3,8.3,9.3,10.3;/rA:74nO1NC3OC3C3C3C3C3C3C3C3C3HC3C3C3HC3C3C3HC3HHHHCHHHHRhCCCCCC3C3BrCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1s2;s3;s2;s5;s5;s6;s6;s7;s8;s8s10;s9;s10;s11s13;s11;s12;s13;s15;s16;s16s17;s17;s19s20;s19;s20;s21;s23;s4;s28;s28;s28;s7;s2;s33;s33s34;s33s34;s33s35;s33s36s37;s9;s33s39;s40;s34;s42;s42;s42;s36;s46;s46;s46;s38;s50;s50;s50;s37;s54;s54;s54;s35;s58;s58;s58;s39;s62;s63;s63;s63;s62;s67;s67;s67;s62;s71;s71;s71;/rC:-2.9399,-.6593,2.1554;-.7514,-.4933,1.5227;-1.791,-1.0731,2.1525;-1.4586,-2.2194,2.7971;.5825,-.8254,1.7189;1.4322,-.743,.5857;1.164,-1.0218,2.9865;2.8279,-.5551,.7809;.9046,-.7486,-.781;2.54,-.9945,3.1512;3.6594,-.1529,-.3123;3.3959,-.7053,2.0757;1.7041,-.2888,-1.7931;2.9667,-1.1265,4.1491;3.0844,.0596,-1.5966;5.0493,.0812,-.1086;4.8124,-.5132,2.2428;1.314,-.2813,-2.8147;3.8945,.5192,-2.6456;5.8265,.532,-1.1873;5.6041,-.1373,1.2045;5.2399,-.6591,3.2384;5.2517,.7541,-2.4367;3.451,.6784,-3.6316;6.8929,.715,-1.0338;6.6753,.0226,1.35;5.8728,1.1099,-3.2621;-2.4992,-2.8857,3.4821;-2.9798,-2.2301,4.2236;-3.2671,-3.2529,2.7842;-2.035,-3.7385,3.9935;.5137,-1.1332,3.8543;-.9078,.9803,.0187;-.4762,2.9361,-.7849;-.2297,2.997,.6561;-1.8465,2.6351,-1.0089;-1.4292,2.6682,1.3084;-2.437,2.3745,.2867;-.3769,-1.454,-1.1938;-1.4331,-.6377,-1.0827;-3.2177,-1.0551,-1.6231;.5557,3.2219,-1.8262;.6707,4.311,-1.9499;1.5358,2.8157,-1.5391;.2782,2.7953,-2.7987;-2.5598,2.6013,-2.3205;-3.0508,3.5695,-2.5091;-1.8685,2.4035,-3.1504;-3.3324,1.8212,-2.3323;-3.8672,2.064,.5699;-4.3892,2.9718,.9145;-4.3775,1.6898,-.3269;-3.9336,1.2898,1.3457;-1.6706,2.5555,2.7768;-2.1843,3.4579,3.1457;-2.3079,1.6872,2.9933;-.7303,2.4457,3.3332;1.0861,3.3219,1.2873;1.2009,4.411,1.4103;1.1821,2.8573,2.2782;1.9232,2.9713,.6677;-.2733,-2.9306,-1.6319;-1.1635,-3.7744,-.7004;-.8506,-3.6557,.3489;-2.2205,-3.4831,-.7688;-1.0883,-4.8426,-.9624;1.1636,-3.4592,-1.4995;1.8612,-2.9454,-2.1769;1.5477,-3.3534,-.4734;1.1818,-4.531,-1.7522;-.7084,-3.0976,-3.0965;-1.7451,-2.7705,-3.2556;-.0599,-2.5092,-3.7652;-.6352,-4.1552,-3.3994;/R:/0/N:63,67,71,42,46,58,50,54,28,23,20,19,21,17,10,7,13,16,12,15,9,5,11,8,6,39,40,3,62,34,36,35,38,37,41,2,1,4,33/E:(1,2,3)(4,5,6,7,8)(30,31,32,33,34)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,37.1,39.7</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.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">16 14 12 16 12 12 12 12 12 12 12 12 12 1 12 12 12 1 12 12 12 1 12 1 1 1 1 12 1 1 1 1 103 12 12 12 12 12 12 12 79 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">15.9949146 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 102.9048000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 1 0 1 1 1 1 1 0 0 0 0 0 0 0 3 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">-5.6000000 -4.5500000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -229.5000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -24.5000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/scratch/Gau-21322.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="83">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">1 2 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 15 16 16 17 17 19 19 20 20 21 23 28 28 28 33 33 33 33 33 33 34 34 34 35 35 36 36 37 37 38 39 39 40 42 42 42 46 46 46 50 50 50 54 54 54 58 58 58 62 62 62 63 63 63 67 67 67 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">3 3 5 33 4 28 6 7 8 9 10 32 11 12 13 39 12 14 15 16 17 15 18 19 20 21 21 22 23 24 23 25 26 27 29 30 31 34 35 36 37 38 40 35 36 42 37 58 38 46 38 54 50 40 62 41 43 44 45 47 48 49 51 52 53 55 56 57 59 60 61 63 67 71 64 65 66 68 69 70 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="83">1.2212 1.3467 1.3886 2.1114 1.3564 1.4128 1.4187 1.4083 1.4218 1.4651 1.3861 1.0901 1.4311 1.4218 1.3693 1.5199 1.4046 1.0933 1.4231 1.4242 1.4392 1.4371 1.0936 1.4029 1.4038 1.4421 1.3586 1.0933 1.3931 1.0928 1.3931 1.0929 1.0928 1.0925 1.1002 1.1007 1.0974 2.1581 2.2211 2.1623 2.1872 2.0866 2.0266 1.4632 1.4208 1.4935 1.4045 1.4951 1.4474 1.4934 1.4648 1.4924 1.4907 1.3395 1.5437 1.9107 1.1022 1.099 1.0977 1.1019 1.0981 1.0979 1.1024 1.0976 1.098 1.1019 1.0987 1.0981 1.1021 1.0986 1.0989 1.5403 1.5367 1.5369 1.1013 1.0985 1.1024 1.0998 1.1007 1.1014 1.0987 1.1017 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="157">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">3 3 5 1 1 2 3 2 2 6 5 5 8 5 5 10 6 6 11 6 6 13 7 7 12 8 8 15 8 8 10 9 9 15 11 11 13 11 11 20 12 12 21 15 15 23 16 16 23 16 16 17 19 19 20 4 4 4 29 29 30 2 2 2 2 2 2 34 34 34 35 35 35 36 36 37 38 33 35 35 36 33 34 34 37 33 34 34 38 33 35 35 38 33 36 36 37 9 9 40 33 33 39 34 34 34 43 43 44 36 36 36 47 47 48 38 38 38 51 51 52 37 37 37 55 55 56 35 35 35 59 59 60 39 39 39 63 63 67 62 62 62 64 64 65 62 62 62 68 68 69 62 62 62 72 72 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 23 23 23 28 28 28 28 28 28 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 40 40 40 42 42 42 42 42 42 46 46 46 46 46 46 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58 62 62 62 62 62 62 63 63 63 63 63 63 67 67 67 67 67 67 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">5 33 33 2 4 4 28 6 7 7 8 9 9 10 32 32 11 12 12 13 39 39 12 14 14 15 16 16 10 17 17 15 18 18 13 19 19 20 21 21 21 22 22 23 24 24 23 25 25 17 26 26 20 27 27 29 30 31 30 31 31 34 35 36 37 38 40 37 38 40 36 38 40 37 40 40 40 42 36 42 42 58 37 58 58 46 38 46 46 54 38 54 54 50 37 50 50 40 62 62 39 41 41 43 44 45 44 45 45 47 48 49 48 49 49 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61 63 67 71 67 71 71 64 65 66 65 66 66 68 69 70 69 70 70 72 73 74 73 74 74</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="157">124.9229 125.2042 109.7995 125.5529 121.05 113.3879 116.6421 116.6476 123.8607 118.6702 119.0734 121.9562 118.821 120.9341 118.9805 119.9713 120.1727 120.2097 119.5539 118.5523 123.9684 116.5803 121.1979 119.5712 119.0736 119.7757 120.2623 119.9241 118.4007 118.9961 122.5709 122.761 118.9791 117.9513 118.3795 119.3723 122.1256 118.8926 118.7338 122.3687 121.4467 118.2102 120.3328 120.3763 119.2128 120.4061 120.7934 119.083 120.1222 120.9032 118.4331 120.6561 120.6328 119.7047 119.6613 111.5587 111.3335 106.3101 108.7522 109.488 109.3506 152.0037 113.9993 154.796 97.8312 115.4132 81.32 64.398 65.7228 124.9612 64.7887 65.1793 163.7458 65.5532 103.8968 151.017 114.4096 124.8331 109.0599 124.2094 126.6571 125.9535 107.6842 124.9688 127.3311 127.4038 106.8881 127.1513 125.9587 124.0891 108.0939 127.7951 124.0459 126.0393 107.9129 126.7957 124.7011 111.0643 117.6716 131.2558 109.1016 124.7669 125.4377 109.8389 111.3019 111.6319 107.5484 108.1185 108.258 110.0776 111.5394 111.1968 108.0262 107.996 107.8718 110.0079 111.2143 109.8253 108.4187 109.3363 107.9879 110.0627 110.3293 111.5686 108.1075 108.1485 108.5262 110.706 111.4581 111.2885 107.9477 107.3874 107.883 108.2705 111.5515 110.8199 107.4494 110.6822 108.026 110.6677 111.9153 110.3396 107.7077 108.1498 107.9241 112.2901 111.9389 109.2968 107.9282 107.6268 107.5605 111.8893 110.7143 110.3169 107.964 107.9623 107.8519</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="239">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="239">5 5 33 33 3 3 33 33 3 3 3 3 3 3 5 5 5 5 5 5 1 2 3 3 3 2 2 7 7 2 2 6 6 5 5 9 9 5 5 8 8 5 5 32 32 6 6 12 12 6 6 11 11 6 6 39 39 6 6 13 13 7 7 14 14 8 8 16 16 8 8 15 15 8 8 10 10 9 9 18 18 11 11 13 13 11 11 21 21 11 11 20 20 12 12 22 22 15 15 24 24 16 16 25 25 2 37 38 40 2 36 38 40 2 35 37 40 2 34 36 40 2 34 35 40 2 2 34 34 35 35 36 36 37 37 38 38 36 36 42 42 35 35 42 42 33 33 33 35 35 35 36 36 36 34 34 58 58 33 33 33 34 34 34 37 37 37 34 34 46 46 33 33 33 34 34 34 38 38 38 35 35 54 54 33 33 33 35 35 35 38 38 38 33 33 33 36 36 36 37 37 37 9 9 62 62 9 9 9 40 40 40 39 39 39 67 67 67 71 71 71 39 39 39 63 63 63 71 71 71 39 39 39 63 63 63 67 67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="239">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="239">3 3 3 3 5 5 5 5 33 33 33 33 33 33 33 33 33 33 33 33 4 4 28 28 28 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 39 39 39 39 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 35 35 35 35 36 36 36 36 42 42 42 42 42 42 42 42 42 37 37 37 37 58 58 58 58 58 58 58 58 58 38 38 38 38 46 46 46 46 46 46 46 46 46 38 38 38 38 54 54 54 54 54 54 54 54 54 50 50 50 50 50 50 50 50 50 40 40 40 40 62 62 62 62 62 62 63 63 63 63 63 63 63 63 63 67 67 67 67 67 67 67 67 67 71 71 71 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="239">1 4 1 4 6 7 6 7 34 35 36 37 38 40 34 35 36 37 38 40 28 28 29 30 31 8 9 8 9 10 32 10 32 11 12 11 12 13 39 13 39 12 14 12 14 15 16 15 16 10 17 10 17 15 18 15 18 40 62 40 62 8 17 8 17 13 19 13 19 20 21 20 21 21 22 21 22 11 19 11 19 23 24 23 24 23 25 23 25 17 26 17 26 16 26 16 26 20 27 20 27 19 27 19 27 42 42 42 42 58 58 58 58 46 46 46 46 54 54 54 54 50 50 50 50 39 41 39 41 39 41 39 41 39 41 39 41 37 58 37 58 38 46 38 46 43 44 45 43 44 45 43 44 45 38 54 38 54 59 60 61 59 60 61 59 60 61 37 50 37 50 47 48 49 47 48 49 47 48 49 36 50 36 50 55 56 57 55 56 57 55 56 57 51 52 53 51 52 53 51 52 53 33 41 33 41 63 67 71 63 67 71 64 65 66 64 65 66 64 65 66 68 69 70 68 69 70 68 69 70 72 73 74 72 73 74 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="239">167.6526 -13.452 -15.7843 163.1112 145.5222 -45.0211 -31.4936 137.9632 123.1457 110.2154 28.7827 75.2513 37.5051 -75.4678 -59.8488 -72.7791 -154.2119 -107.7433 -145.4895 101.5376 -1.0429 -179.994 -56.8202 64.8744 -176.1183 155.8709 -19.6324 -14.1566 170.3401 -162.5013 13.6141 6.7562 -177.1284 -165.0896 11.9953 10.5561 -172.359 161.4554 -29.7856 -14.0588 154.7001 3.1825 178.5826 -172.8947 2.5054 0.0374 177.796 -177.0667 0.6919 -2.2025 179.8101 174.9004 -3.087 7.0682 -179.4484 -162.5167 10.9666 90.2519 -88.8176 -100.7864 80.1441 -5.4485 172.4626 179.129 -2.9599 -7.1606 176.7774 175.0732 -0.9888 -177.2041 2.0078 0.5511 179.7631 2.8387 -178.3279 -175.0605 3.7729 3.5226 179.4702 -170.0241 5.9235 0.5892 179.8004 -175.3193 3.8918 0.2928 179.8518 -178.8891 0.6699 -2.3281 178.6703 176.855 -2.1466 -0.1004 178.879 -178.9093 0.07 0.254 179.8668 -178.9477 0.6651 -0.7043 179.6827 179.7412 0.1283 101.1677 155.7562 -159.9453 -56.1882 52.2172 -155.5206 160.3759 -107.3107 -106.4104 160.4174 -158.4998 -7.1681 -4.483 -161.766 155.6925 81.7276 -50.7437 160.1511 -156.7882 41.0978 -66.3119 104.5642 103.154 -85.9699 94.8305 -94.2934 138.8504 -50.2735 -156.819 14.0571 179.6437 -9.4802 2.9057 -178.4562 179.9633 -1.3985 -5.5692 173.9392 177.4641 -3.0275 -171.888 -52.8939 68.1959 -79.7089 39.2852 160.375 96.8239 -144.1821 -23.0923 0.9546 178.0881 -177.6419 -0.5084 174.4042 -65.4278 55.0541 87.4568 -152.3752 -31.8934 -94.1751 25.993 146.4748 6.103 177.567 -173.4129 -1.9489 171.9527 -68.148 52.3122 -94.8476 25.0517 145.512 84.5713 -155.5295 -35.0692 -4.3908 -176.0782 178.3428 6.6555 -164.1125 -44.8924 75.8255 101.794 -138.9859 -18.2681 -81.4949 37.7252 158.4431 165.6338 -74.2314 45.2457 -99.1561 20.9787 140.4557 70.9519 -168.9133 -49.4363 -14.3433 174.8567 164.5606 -6.2395 120.8901 2.8615 -117.5453 -57.9548 -175.9834 63.6098 -58.4325 61.7108 -178.0958 62.1831 -177.6736 -57.4802 179.9181 -59.9386 60.2548 -64.6259 56.9595 176.015 176.8536 -61.5609 57.4946 57.4066 178.992 -61.9525 -59.5534 60.9299 -179.7625 60.5832 -178.9335 -59.6259 177.9648 -61.5518 57.7557</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="239">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">2.00e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="216">0.00036 0.00069 0.00078 0.00086 0.00133 0.00193 0.00257 0.00310 0.00334 0.00343 0.00402 0.00538 0.00632 0.00675 0.00942 0.01131 0.01174 0.01228 0.01277 0.01316 0.01346 0.01458 0.01514 0.01553 0.01582 0.01665 0.01753 0.01827 0.01868 0.01931 0.01962 0.02051 0.02094 0.02214 0.02251 0.02306 0.02333 0.02383 0.02434 0.02462 0.02508 0.02535 0.02594 0.02640 0.02713 0.02826 0.02940 0.02975 0.03012 0.03439 0.03664 0.03895 0.04029 0.04150 0.04161 0.04167 0.04192 0.04216 0.04226 0.04301 0.04323 0.04329 0.04367 0.04373 0.04418 0.04452 0.04458 0.04486 0.04576 0.04782 0.04982 0.05145 0.05278 0.05526 0.05669 0.07063 0.08107 0.08165 0.08187 0.08401 0.09017 0.10021 0.10928 0.11162 0.11200 0.11447 0.11699 0.11801 0.11840 0.11873 0.11989 0.12032 0.12061 0.12102 0.12186 0.12240 0.12246 0.12315 0.12352 0.12527 0.12659 0.13062 0.13623 0.14165 0.14377 0.14454 0.14470 0.14543 0.14665 0.14707 0.14783 0.14881 0.15034 0.15075 0.15272 0.15358 0.15708 0.16118 0.16513 0.17054 0.17252 0.17808 0.17958 0.18331 0.18457 0.18656 0.18787 0.18971 0.19163 0.19259 0.19561 0.19608 0.19837 0.19963 0.20454 0.20847 0.21161 0.23531 0.24240 0.24833 0.25499 0.25746 0.26004 0.26962 0.27373 0.28051 0.28280 0.28533 0.28764 0.29577 0.30383 0.31359 0.31907 0.32220 0.33441 0.33640 0.33743 0.33763 0.33802 0.33887 0.33943 0.33977 0.33999 0.34088 0.34143 0.34207 0.34325 0.34396 0.34405 0.34500 0.34543 0.34610 0.34735 0.34861 0.34917 0.34965 0.35019 0.35055 0.35087 0.35132 0.35170 0.35187 0.35218 0.35282 0.35347 0.35483 0.35568 0.35748 0.35999 0.36135 0.36163 0.36246 0.36266 0.36315 0.36331 0.36457 0.36862 0.37148 0.38810 0.39426 0.39611 0.41012 0.42859 0.44164 0.45496 0.46261 0.47194 0.47946 0.48957 0.50272 0.50808 0.52385 0.55042 0.57577 0.62845 0.85087</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 75.94 degrees.</array>
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                  <module cmlx:templateRef="l103.itemconverge">
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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">
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                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.247732e-09</scalar>
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                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="83">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="238">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0943901231</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</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">DiChloroEthane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">10.125000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.087447</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C34H35BrNO2Rh</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1192504 0.0766032 0.0741863</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>
                     </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 45.</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= 805 808 813 813 814 MxSgAt= 74 MxSgA2= 74.</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">-4204.98096072201</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-4204.98096072</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">4.114975954266e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.175839785589e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.515362366813e+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">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     2138258 IEndB=     2138258 NGot=  5368709120 MDV=  5367287235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5367287235 LenY=  5366587503</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=    74.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     75 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">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  10.1250, EpsInf=   2.0874)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    5368707595 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Generate precomputed XC quadrature information.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=   0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=  72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   225 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  0 Test12= 9.80D-14 1.00D-09 XBig12= 3.42D+02 7.14D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  1 Test12= 9.80D-14 1.00D-09 XBig12= 3.00D+01 5.84D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  2 Test12= 9.80D-14 1.00D-09 XBig12= 1.92D+00 1.47D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  3 Test12= 9.80D-14 1.00D-09 XBig12= 3.60D-02 1.77D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  4 Test12= 9.80D-14 1.00D-09 XBig12= 4.41D-04 1.84D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  5 Test12= 9.80D-14 1.00D-09 XBig12= 3.72D-06 1.28D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">202 vectors produced by pass  6 Test12= 9.80D-14 1.00D-09 XBig12= 2.37D-08 1.02D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">92 vectors produced by pass  7 Test12= 9.80D-14 1.00D-09 XBig12= 1.35D-10 6.46D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">21 vectors produced by pass  8 Test12= 9.80D-14 1.00D-09 XBig12= 7.32D-13 4.74D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass  9 Test12= 9.80D-14 1.00D-09 XBig12= 5.71D-15 3.59D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass 10 Test12= 9.80D-14 1.00D-09 XBig12= 2.02D-15 1.87D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass 11 Test12= 9.80D-14 1.00D-09 XBig12= 2.96D-15 2.36D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 12 Test12= 9.80D-14 1.00D-09 XBig12= 1.24D-15 1.77D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 13 Test12= 9.80D-14 1.00D-09 XBig12= 1.18D-15 1.35D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1679 with   225 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations    1 to     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      652.10 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">790.502 20.233 515.600 -69.133 -41.906 650.211</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">614.985 22.759 430.185 -38.098 -35.230 537.973</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT192982.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-10-23T22:44:24.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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4.47286 4.47590 4.50170 4.51322 4.51874 4.54999 4.56013 4.57696 30.80966 102.17079</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="74">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="74">O N C O C C C C C C C C C H C C C H C C C H C H H H H C H H H H Rh C C C C C C C Br C H H H C H H H C H H H C H H H C H H H C C H H H C H H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="74">-0.342003 -0.397946 0.373930 -0.365137 0.134302 0.027322 -0.057157 0.064228 -0.121084 -0.064109 0.036328 -0.019389 -0.036721 0.029660 0.030708 0.002376 -0.031489 0.041338 -0.086185 -0.076482 -0.053749 0.030761 -0.016777 0.030622 0.031180 0.028740 0.044065 0.131841 0.045348 0.048773 0.056359 0.022286 -0.096385 -0.158611 -0.148687 -0.085026 -0.086907 -0.168601 -0.006623 -0.090674 -0.065690 0.090968 0.066580 0.058056 0.059626 0.094091 0.058945 0.055731 0.045464 0.094020 0.056481 0.038526 0.077975 0.084564 0.061045 0.060371 0.054328 0.081075 0.060916 0.063708 0.059500 -0.333900 0.019988 0.034068 0.027644 0.027378 0.064641 0.024933 0.030765 0.034485 0.027328 0.026992 0.029451 0.029527</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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 15 16 17 19 20 21 23 28 33 34 35 36 37 38 39 40 41 42 46 50 54 58 62 63 67 71</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O N C O C C C C C C C C C C C C C C C C C Rh C C C C C C C Br C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.342003 -0.397946 0.373930 -0.365137 0.134302 0.027322 -0.034871 0.064228 -0.121084 -0.034450 0.036328 -0.019389 0.004617 0.030708 0.002376 -0.000727 -0.055562 -0.045302 -0.025009 0.027288 0.282321 -0.096385 -0.158611 -0.148687 -0.085026 -0.086907 -0.168601 -0.006623 -0.090674 -0.065690 0.275230 0.254231 0.267001 0.260308 0.265199 -0.333900 0.109077 0.154823 0.113298</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">1.16054606e+00 2.66865048e+00 -1.51161329e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.90501958e+02 2.02331010e+01 5.15600410e+02 -6.91332518e+01 -4.19056611e+01 6.50211089e+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">-19.0918 -14.5825 -0.0066 -0.0058 0.0013 9.8694 24.9378 25.9409 29.3469</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="216">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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